Yunnacoronarin D
PubChem CID: 12187321
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| Compound Synonyms | Yunnacoranarin-D, Yunnacoronarin D, CHEMBL511204 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC2)C2CCCCC12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OCC=CC=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCC2CCOC2)C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(C=Cc2ccoc2)C2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXFNTSIVLQOLIB-CMJFGQFFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -4.523 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.667 |
| Synonyms | yunnacoronarin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=O, CO, c/C=C/C, coc |
| Compound Name | Yunnacoronarin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.045504565217392 |
| Inchi | InChI=1S/C20H26O3/c1-19(2)8-4-9-20(3)16(6-5-14-7-10-23-13-14)15(12-21)11-17(22)18(19)20/h5-7,10-11,13,16,18,21H,4,8-9,12H2,1-3H3/b6-5+/t16-,18-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C(=O)C=C([C@@H]2/C=C/C3=COC=C3)CO)(C)C |
| Nring | 3.0 |
| 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 Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all