[(1S,2R,20R,22S,31S,32S,39R)-7,8,9,12,13,14,27,28,33,33-decahydroxy-4,17,24,34,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,27,29,35-decaen-39-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 101597199
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 430.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5CC6CCC(C)C7CCCCC7C7CCCCC7C(C)CC6C(CC(C)C(C1)C2C34)C5CC(C)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)O))O)))))O[C@H][C@H]O[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@H]6ccC=O)O%17))ccO)cc6O9))O))))))))O)O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5OC6COC(O)C7CCCCC7C7CCCCC7C(O)OC6C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,20R,22S,31S,32S,39R)-7,8,9,12,13,14,27,28,33,33-decahydroxy-4,17,24,34,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,27,29,35-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H28O26 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C4OC(=O)c5ccccc5-c5ccccc5C(=O)OCC4OC(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1 |
| Inchi Key | IGGHLCVUAYAHMJ-SXMJCMORSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | euphorscopin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(=O)C1=CC(=O)C(O)(O)CC1, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC |
| Compound Name | [(1S,2R,20R,22S,31S,32S,39R)-7,8,9,12,13,14,27,28,33,33-decahydroxy-4,17,24,34,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,27,29,35-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 936.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 936.087 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 936.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C5=C4[C@@H]6[C@H](O5)C(C(=O)C=C6C(=O)O3)(O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=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 Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788185042145