Cinnamtannin B1
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
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
External Links
- ChEBI
- 69304
- PubChem
- 475277
- MetaboLights
- MTBLC69304
- FooDB (Compounds)
- FDB016799
- PeakForestCompound
- 000237
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