(1S,19R,20R,35R,37S)-6,7,8,11,12,13,24,25,29,29,30-undecahydroxy-37-methoxy-2,17,21,34,36,38-hexaoxaoctacyclo[17.16.1.120,35.126,30.04,9.010,15.022,27.028,33]octatriaconta-4,6,8,10,12,14,22(27),23,25,32-decaene-3,16,31-trione
PubChem CID: 132516471
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 338.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC(CC4CCCC5CC1CC2C54)C1CCC(C)C2CCCCC2C2CCCCC2C(C)CC3C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | CO[C@H][C@@H]OcccO)ccc6CC=CC=O)CC6O)O))O8)O))))O[C@H]%13[C@H]O[C@@H]%15COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O)))))))))))))))))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CC(OC4CCCC5OC1CC2C54)C1COC(O)C2CCCCC2C2CCCCC2C(O)OC3O1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,19R,20R,35R,37S)-6,7,8,11,12,13,24,25,29,29,30-undecahydroxy-37-methoxy-2,17,21,34,36,38-hexaoxaoctacyclo[17.16.1.120,35.126,30.04,9.010,15.022,27.028,33]octatriaconta-4,6,8,10,12,14,22(27),23,25,32-decaene-3,16,31-trione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H26O21 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(OC(=O)c3ccccc3-c3ccccc31)C1CC2Oc2cccc3c2C2CC(O3)C(=O)C=C2O1 |
| Inchi Key | YUUWURQWQJRKSA-AFHVKLHSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | helioscopinin a |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC, cOC1(O)C(=O)C=C(OC)CC1(O)O |
| Compound Name | (1S,19R,20R,35R,37S)-6,7,8,11,12,13,24,25,29,29,30-undecahydroxy-37-methoxy-2,17,21,34,36,38-hexaoxaoctacyclo[17.16.1.120,35.126,30.04,9.010,15.022,27.028,33]octatriaconta-4,6,8,10,12,14,22(27),23,25,32-decaene-3,16,31-trione |
| Exact Mass | 758.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.097 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 758.5 |
| 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/C33H26O21/c1-48-27-25-14-6-49-29(43)7-2-9(34)20(38)23(41)16(7)17-8(3-10(35)21(39)24(17)42)30(44)53-31(52-14)28(27)51-13-5-15(37)33(47)32(45,46)19(13)18-12(50-25)4-11(36)22(40)26(18)54-33/h2-5,14,19,25,27-28,31,34-36,38-42,45-47H,6H2,1H3/t14-,19?,25-,27+,28-,31+,33?/m1/s1 |
| Smiles | CO[C@H]1[C@H]2[C@H]3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]([C@@H]1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)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