(3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 14335237
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC(C)C3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5[C@H]C9)O)))C))))))C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3CC(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3CC(=O)OC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCOGMNXJHQYPKW-YGZRBXPVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.386 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.245 |
| Synonyms | artapshin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO |
| Compound Name | (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2346893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-13,16-17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@]3([C@@H](CCC(=C)[C@@H]3[C@H]2OC1=O)O)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cardamine Impatiens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Carduacea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all