23-Epivepaol
PubChem CID: 24796982
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| Compound Synonyms | 23-Epivepaol, Isovepaol, CHEBI:67302, dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4R,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate, dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5R,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate, dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-((1S,2S,4R,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodecan-9-yl)-6-methyl-14-((E)-2-methylbut-2-enoyl)oxy-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecane-4,11-dicarboxylate, dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-((1aR,2S,3aR,5R,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4-methyl-8-(((2E)-2-methylbut-2-enoyl)oxy)octahydro-1H-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8H)-dicarboxylate, Q27135759 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CO[C@@H]O[C@@H][C@@]C5)O)[C@@H]C[C@H]O6)[C@@][C@@]5C)O3))[C@]C)[C@H]O)[C@@H]OC[C@][C@H]5[C@@][C@H]9[C@]O)OC5))C=O)OC)))))[C@@H]OC=O)/C=C/C))/C))))C[C@H]6OC=O)C))))))))C=O)OC |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4R,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48O17 |
| Scaffold Graph Node Bond Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAIAPLNAMFKNPR-QYMXIDFGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.638 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.062 |
| Synonyms | c-23 epimer (isovepaol), isovepaol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@H]1CC[C@H](OC)O1, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | 23-Epivepaol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.289 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 752.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.411130600000002 |
| Inchi | InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all