Jatropholone A
PubChem CID: 14059526
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| Compound Synonyms | Jatropholone A, 71424-66-3, (4S,10R,12S)-7-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one, CCRIS 1441, CHEMBL4214497, AKOS040752166, 6H-Cyclopropa(3,4)cyclohept(1,2-e)inden-6-one, 1,1a,4,5,7,8,9,9a-octahydro-3-hydroxy-1,1,2,5-tetramethyl-7-methylene-, (1aR,5S,9aS)- |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,10R,12S)-7-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMHPRIPRPDSKRK-SVKFGRERSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -5.825 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.977 |
| Synonyms | jatropholone a, jatropholones a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=C)C, cC(C)=O, cO |
| Compound Name | Jatropholone A |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.708260181818182 |
| 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-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=C3[C@@H]4[C@@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
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