Identification

PhytoHub ID
PHUB000272
Name
Cinnamtannin D1
Synonyms
Not Available
CAS Number
Not Available
Average Mass
864.765
Monoisotopic Mass
864.190164319
Chemical Formula
C45H36O18
IUPAC Name
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
InChI Key
BYSRPHRKESMCPO-HMQYECKYSA-N
InChI Identifier
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1
SMILES
[H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.64e-01 g/l
LogS (ALOGPS)
-3.72
LogP (ALOGPS)
3.54
Hydrogen Acceptors
18
Hydrogen Donors
14
Rotatable Bond Count
4
Polar Surface Area
320.14
Refractivity
216.70460000000006
Polarizability
85.34098991055859
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.217533055260987
pKa (strongest acidic)
8.597961065379815
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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