Tetrahydrogambogic Acid
PubChem CID: 9917275
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| Compound Synonyms | TETRAHYDROGAMBOGIC ACID, (Z)-4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid, (Z)-4-(12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14-oxo-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11-tetraen-19-yl)-2-methylbut-2-enoic acid, Spectrum5_000028, BSPBio_002718, SPECTRUM201540, CHEMBL1605700, CHEBI:183958, CCG-38451, NCGC00095544-01, NCGC00095544-02, SR-05000002769, SR-05000002769-1, 286934-84-7 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P10636, P00352, P16050, P02791, O75604, P28482, P04637, Q92830, P11473, O94782, P11021 |
| Iupac Name | (Z)-4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT149, NPT48, NPT51, NPT94, NPT792, NPT45, NPT282, NPT539 |
| Xlogp | 7.2 |
| Molecular Formula | C38H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXFIQFGADOTDPF-XKZIYDEJSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.996 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.698 |
| Compound Name | Tetrahydrogambogic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.893044539130437 |
| Inchi | InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13- |
| Smiles | CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(C3=O)CC6CC4C(OC5(C6O)C/C=C(/C)\C(=O)O)(C)C)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all