3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
PubChem CID: 101593061
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC(C)C2C(C)CCC3CCCCC32)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C=O)CC=CC=O)OC5))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1C(O)CC1COC(O)C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1C(=O)CC1=CC(=O)OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XBINLYXLOLWNSB-ZRSLWSEBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.955 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.651 |
| Synonyms | 14-deoxy-11-oxo-andrographolide, 14-deoxy-11-oxoandrographolide, homoandrographolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC1=CC(=O)OC1, CO |
| Compound Name | 3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| 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 | -2.788421800000001 |
| Inchi | InChI=1S/C20H28O5/c1-12-4-5-15-19(2,7-6-16(23)20(15,3)11-21)18(12)14(22)8-13-9-17(24)25-10-13/h9,15-16,18,21,23H,1,4-8,10-11H2,2-3H3/t15-,16+,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CC(=O)OC3)(C)CO)O |
| Nring | 3.0 |
| 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 Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all