precursor

Showing entry for Cinnamtannin B1

Identification

PhytoHub ID
PHUB000271
Name
Cinnamtannin B1
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,3R)-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-LYUZXYPXNA-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][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
Similar Structures

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
85.65612020028053
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 Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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