Vicolide D
PubChem CID: 6450513
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| Compound Synonyms | Vicolide D, BRN 5633569, 103425-22-5, Oxiranecarboxylic acid, 2,3-dimethyl-, 2,3,3a,4,5,6,7,8,11,11a-decahydro-6,10-dimethyl-4-hydroxy-3-methylene-2,8-dioxocyclodeca(b)furan-5-yl ester, (3ar- (3aR*,4R*,5R*(2R*,3R*),6R*,9Z,11aR*))-, CHEMBL2269923 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(C)C(C)C2CC(CC(C)C2CC2)CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)C[C@@H]C)[C@H][C@@H][C@@H][C@@H]C%10)OC=O)C5=C))))))O))OC=O)[C@]C)O[C@@H]3C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCC(O)CCC(OC(O)C3CO3)CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,5R,6R,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CC(=O)CCC(OC(=O)C3CO3)CC12 |
| Inchi Key | LMCSPYCFRTWDOG-HAZRYHAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vicolide d |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)/C=C(C)C, CO, C[C@H]1O[C@@]1(C)C(=O)OC |
| Compound Name | Vicolide D |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14-,15+,16-,17-,20-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)/C=C(\C[C@@H]2[C@@H]([C@H]([C@@H]1OC(=O)[C@]3([C@H](O3)C)C)O)C(=C)C(=O)O2)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Pentanema Indicum (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145