CID 71550939
PubChem CID: 71550939
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| Compound Synonyms | isocoronarin D, 138965-88-5, (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one, DA-64530, FS-10323, 2(3H)-Furanone, 3-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]dihydro-4-hydroxy-, [1S-[1(3E,4S*),4a,8a]]-, (3E,4R)-3-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCC[C@@H][C@][C@H]6C/C=CCO)COC5=O)))))))))C)CCCC6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CC=C1CCOC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCYYIFXENZTEHA-AIWPHDBSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -4.121 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.27 |
| Synonyms | isocoronarin d, isocoronarin d [(+)-14β-hydroxyllabda-8(17), 12-dieno-16,15-lactone] |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C1CCOC1=O, C=C(C)C, CO |
| Compound Name | CID 71550939 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.429233400000001 |
| Inchi | InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18932088