(3S,4S)-4-[(Z)-1-Carboxy-3-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID: 14483070
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| Compound Synonyms | (3S,4S)-4-[(Z)-1-Carboxy-3-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 478.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C(C)C1CCC(C)C2CCCCC21)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC=O)/C=C/[C@H][C@H]OC=O)cc6cO)ccc6)O))O)))))))C=O)O))))C=O)O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | CC(C(O)OC1C2COC(O)C3CCCCC3C3CCCCC3C(O)OC1CC(OC(O)C1CCCCC1)O2)C1COC(O)C2CCCCC21 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-4-[(Z)-1-carboxy-3-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H30O28 |
| Scaffold Graph Node Bond Level | C=C(C(=O)OC1C2CC(OC(=O)c3ccccc3)OC1COC(=O)c1ccccc1-c1ccccc1C(=O)O2)C1COC(=O)c2ccccc21 |
| Inchi Key | WUTXIOAKRFKQHK-IOVBSTNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | repandusinic acid a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(=C/C(=O)O)C(=O)OC, CC(=O)O, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | (3S,4S)-4-[(Z)-1-Carboxy-3-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Exact Mass | 970.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.092 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 970.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)/b12-6-/t18-,23-,31-,32-,33+,34-,41+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Reference:ISBN:9788172362461