jatropholone B
PubChem CID: 14059527
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| Compound Synonyms | jatropholone B, 71386-38-4, CHEMBL4215026, AKOS040760492, HY-107219, CS-0027677, (4R,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 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,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 |
| Xlogp | 4.5 |
| Molecular Formula | C20H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMHPRIPRPDSKRK-PGQWDYDZSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.825 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.977 |
| Compound Name | jatropholone B |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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+/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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients