Identification

PhytoHub ID
PHUB000272
Name
Cinnamtannin D1
Systematic Name
Not Available
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[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
InChI Key
BYSRPHRKESMCPO-WYTONMKZNA-N
InChI Identifier
InChI=1/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-/s2
SMILES
[H][[email protected]@]12[[email protected]@H](O)[[email protected]@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([[email protected]@H]([[email protected]@H](O)[[email protected]](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[[email protected]@H]([[email protected]@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
216.7046
Polarizability
85.85988512762393
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.217533055260986
pKa (strongest acidic)
8.597961065379815
Number of Rings
10
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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