[(3Ar,6as,7r,8r,10r,10ar,10bs)-3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl(3-hydroxy-5-methoxyphenyl)acetate
PubChem CID: 186697
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| Compound Synonyms | Proresiniferatoxin, [(3ar,6as,7r,8r,10r,10ar,10bs)-3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl(3-hydroxy-5-methoxyphenyl)acetate, 57444-61-8, DTXSID10276673, Benzeneacetic acid, 3-hydroxy-5-methoxy-, ((3aR,6aS,7R,8R,10R,10aR,10bS)-3,3a,4,6a,7,8,9,10,10a,10b-decahydro-3a,8,10a-trihydroxy-2,10-dimethyl-8-(1-methylethenyl)-3-oxo-7-((phenylacetyl)oxy)benz(e)azulen-5-yl)methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC2C(C)CCC2C2CCCC(CC(C)CC3CCCCC3)C2C1)CC1CCCCC1 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | COcccCC=O)OCC=C[C@H][C@@H]OC=O)Ccccccc6)))))))))[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C)))))))))))ccc6)O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OCC1CC2C(O)CCC2C2CCCC(OC(O)CC3CCCCC3)C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,8,10a-trihydroxy-5-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42O10 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OCC1=CC2C(OC(=O)Cc3ccccc3)CCCC2C2C=CC(=O)C2C1 |
| Inchi Key | DAZVCHHJEVMXLP-RGTVDHTPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | proresiniferatoxin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, COC(C)=O, cO, cOC |
| Compound Name | [(3Ar,6as,7r,8r,10r,10ar,10bs)-3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl(3-hydroxy-5-methoxyphenyl)acetate |
| Exact Mass | 646.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3/t23-,29+,30-,34-,35-,36-,37-/m1/s1 |
| Smiles | C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)COC(=O)CC4=CC(=CC(=C4)OC)O)O)C)O)OC(=O)CC5=CC=CC=C5)(C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Reference:ISBN:9788172360481