Isohylocerenin
  Mrv2104 06072104222D          

 49 52  0  0  1  0            999 V2000
    3.5059   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5059   -3.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -4.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -4.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -2.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.4935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4588    0.9785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2039    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149   -0.0833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8564    1.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    2.6461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983    3.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9530    2.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4011    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5940    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    3.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    3.2593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6363    4.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -1.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5870   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -2.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  1  0  0  0
  5 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 16 24  1  1  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 21 27  1  0  0  0  0
 28 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  1  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 29 36  1  0  0  0  0
 36 28  1  0  0  0  0
 22 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  2  0  0  0  0
 42 46  1  6  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 45  1  1  0  0  0
 30 34  1  6  0  0  0
 29 33  1  1  0  0  0
 36 37  1  6  0  0  0
M  CHG  2  15   1  25  -1
M  END
> <DATABASE_ID>
PHUB000424

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17+,20+,23+,24-,25+,29+,30+/m1/s1

> <INCHI_KEY>
QKXXHWFHBPIWQB-KVYXXMNBSA-N

> <FORMULA>
C30H34N2O17

> <MOLECULAR_WEIGHT>
694.599

> <EXACT_MASS>
694.185747643

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.033476728829032

> <JCHEM_AVERAGE_POLARIZABILITY>
65.99021948529534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-5-{[(2R,3S,4R,5R,6S)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-5.46243258080508

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2807491219576583

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383383511319388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966911796883

> <JCHEM_POLAR_SURFACE_AREA>
312.97999999999996

> <JCHEM_REFRACTIVITY>
180.3513000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-5-{[(2R,3S,4R,5R,6S)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$