CID 46881275
PubChem CID: 46881275
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| Compound Synonyms | jatropholone B, 71386-38-4, (4R,10S,12R)-7-Hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one, Jatropholone-B, CHEMBL1087305, WCA38638, DA-54515 |
|---|---|
| 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 | CC1CCC2CCC3C4CC4CCC(C)C3C12 |
| Np Classifier Class | Jatropholane diterpenoids |
| Deep Smiles | C[C@@H]CccC5=O))cC=C)CC[C@@H][C@H]c7cc%11O))C)))C3C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | CC1CCC2CC2C2CCC3CCC(O)C3C12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,10S,12R)-7-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2c2ccc3c(c21)C(=O)CC3 |
| Inchi Key | BMHPRIPRPDSKRK-OMXAPOSASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | jatropholone b, jatropholones b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=C)C, cC(C)=O, cO |
| Compound Name | CID 46881275 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=C3[C@H]4[C@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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