Heudelotinone
PubChem CID: 14779669
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| Compound Synonyms | Heudelotinone, 133453-58-4, Heudelotine, (8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one, (R)-7-Hydroxy-1,1,8-trimethyl-1,10,11,11a-tetrahydro-2H-dibenzo[a,d][7]annulen-2-one, (11aR)-7-Hydroxy-1,1,8-trimethyl-1,10,11,11a-tetrahydro-2H-dibenz o[a,d][7]annulen-2-one, (11aR)-1,10,11,11a-Tetrahydro-7-hydroxy-1,1,8-trimethyl-2H-dibenzo[a,d]cyclohepten-2-one, HY-N4048, AKOS032962277, DA-64121, FS-10308, CS-0024529, (8R)-14-HYDROXY-7,7,13-TRIMETHYLTRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),2,4,12,14-PENTAEN-6-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CCC2C1 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | OcccC=CC=CC=O)C[C@@H]6CCc%11cc%15C)))))))C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CCC2CC3CCCCC3CCC2C1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=Cc3ccccc3CCC2C1 |
| Inchi Key | CGDLYSDMNSOBAM-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | heudelotinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C1C=CC(=O)CC1, cO |
| Compound Name | Heudelotinone |
| Exact Mass | 268.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1 |
| Smiles | CC1=CC2=C(C=C3C=CC(=O)C([C@@H]3CC2)(C)C)C=C1O |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:ISBN:9770972795006