(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione
PubChem CID: 101627297
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| Compound Synonyms | CHEMBL5269902, (3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC4CCC(C)CC4C3CC2C1 |
| Np Classifier Class | Furanoabietane diterpenoids |
| Deep Smiles | O=CC[C@@]C)[C@@H]C[C@H]OC=O)C=C5C=C9CC[C@@H]%13C[C@@H]%17O))C)C))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CC4CC(O)OC4CC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3=CC4=CC(=O)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTWUMSGLZPRHJW-RZRATATOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.951 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.101 |
| Synonyms | helioscopinolide c |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC1=C(C)C(=O)OC1, CC(C)=O, CO |
| Compound Name | (3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3250288 |
| Inchi | InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC(=O)[C@H](C4(C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybridus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all