2-[[(1S,9Z,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-5,7,9,11,13-pentaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 101586336
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H][C@H]COC=O)CO)C=CC=C/C/6=C/CC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))O)C=CO)C=C/6)))O)))))))Occcccc6O))O))O)))C=O)O))))))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(1S,9Z,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-5,7,9,11,13-pentaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H28O23 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC(COC(=O)C3C=C(Oc4ccccc4)C=CC3=C3C=CC=CC3C(=O)O2)O1)c1ccccc1 |
| Inchi Key | VJSKKPRARRWCOI-QKCCTILRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isomallotinic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, cC(=O)O, cC(=O)O[C@@H](C)OC, cO, cOC1=C(O)C/C(=C2/C=CC(O)=C(O)C2)C=C1 |
| Compound Name | 2-[[(1S,9Z,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-5,7,9,11,13-pentaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Exact Mass | 804.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.102 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 804.6 |
| 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/C34H28O23/c35-13-3-1-11-12-2-4-17(54-24-10(28(46)47)7-16(38)20(40)22(24)42)27(45)34(12,52)31(49)53-8-18-21(41)25(56-32(50)33(11,51)26(13)44)23(43)30(55-18)57-29(48)9-5-14(36)19(39)15(37)6-9/h1-7,18,21,23,25,30,35-45,51-52H,8H2,(H,46,47)/b12-11-/t18-,21-,23-,25+,30+,33?,34?/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(/C(=C\5/C=CC(=C(C5(C(=O)O1)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)/C=CC(=C4O)O)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 Euphorbia Thymifolia (Plant) Rel Props:Reference:ISBN:9788185042145