CID 21636044
PubChem CID: 21636044
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| Compound Synonyms | 104901-06-6, methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6,9-dihydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COC=O)C=C[C@H]O)C[C@@H][C@@]6C)[C@@H]O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C3CCCCC3CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6,9-dihydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC1C=CCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMFCEJSQHFTWJN-WLLNXKAUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.614 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.574 |
| Synonyms | borapetol b |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C(C)=CC, COC(C)=O, coc |
| Compound Name | CID 21636044 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| 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 | -3.165021257142858 |
| Inchi | InChI=1S/C21H26O7/c1-20-9-15(11-4-5-27-10-11)28-19(25)13(20)8-17(23)21(2)14(18(24)26-3)6-12(22)7-16(20)21/h4-6,10,12-13,15-17,22-23H,7-9H2,1-3H3/t12-,13+,15-,16-,17-,20+,21-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@@]3([C@H]2C[C@H](C=C3C(=O)OC)O)C)O)C4=COC=C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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