Pavetannin A2
PubChem CID: 10415767
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| Compound Synonyms | Pavetannin A2, (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, Pavitannin A2, (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, CHEBI:191829, (+)-Epicatechin-(2a-7)(4a-8)-catechin, Ent-Epicatechin-(2a->7,4a->8)-catechin |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from sloe (Prunus spinosa). Pavetannin A2 is found in alcoholic beverages, herbs and spices, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C30H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSEWTSAADLNHNH-VCFSXNJSSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.628 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.993 |
| Synonyms | (+)-Epicatechin-(2a-7)(4a-8)-catechin, ent-Epicatechin-(2a->7,4a->8)-catechin, Pavetannin A2, Pavitannin A2, Pavitannin a2 |
| Compound Name | Pavetannin A2 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.210919142857145 |
| Inchi | InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27+,29-,30+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cola Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients