Gambogenific Acid
PubChem CID: 25208911
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| Compound Synonyms | Gambogenific acid, Gambogenifate, (Z)-4-((1S,2S,7R,16S,18R)-10-((2E)-3,7-dimethylocta-2,6-dienyl)-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo(14.4.1.02,14.02,18.04,12.05,9)henicosa-4(12),5(9),10,14-tetraen-18-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1S,2S,7R,16S,18R)-10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid, CHEMBL558353, 1097190-79-8 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-4-[(1S,2S,7R,16S,18R)-10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C38H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYFLPJICKBMZSN-ABLNVRIDSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.103 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.16 |
| Compound Name | Gambogenific Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.332085485106384 |
| Inchi | InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14-/t22-,26+,27-,37+,38-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C3=C1O[C@H](C3)C(C)(C)O)O[C@@]45[C@H]6C[C@@H](C=C4C2=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)/C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients