[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10S,11S,12R,13S,15R)-3,4,5,12,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 16132398
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| Compound Synonyms | CHEMBL5426729, HY-N7765, BDBM50626255, XO177839, CS-0137034, F92957 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 744.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O)))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 112.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C(O)OCC2O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10S,11S,12R,13S,15R)-3,4,5,12,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H50O44 |
| Scaffold Graph Node Bond Level | O=C(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3C(=O)OCC2O1)c1ccccc1 |
| Inchi Key | SHYSVHSGJVNSLX-MQPGLQCDSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | oenothein b |
| Functional Groups | CO, CO[C@H](C)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc |
| Compound Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10S,11S,12R,13S,15R)-3,4,5,12,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54+,55-,56+,57+,58-,67-,68+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19846877 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Alba (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2393947