CID 11599836
PubChem CID: 11599836
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| Compound Synonyms | gambogic acid, 2752-65-0, NSC693702, CHEMBL265955, SCHEMBL12045554, NSC-693702, NCGC00485239-01, (Z)-4-[(2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO[C@@][C@@]C/C=CC=O)O))/C))))OCC5C[C@H]C7=O))C=C9C=O)c%13ccc%17O[C@]C)CCC=CC)C)))))C=C6))))))O)))))))))C)C))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44O8 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEZHEQNLKAOMCA-JDDSCDDDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -3.256 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.357 |
| Synonyms | gambogic acid, gambogic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)O, CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC |
| Compound Name | CID 11599836 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 628.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.924746139130437 |
| Inchi | InChI=1S/C38H44O8/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/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36-,37+,38-/m1/s1 |
| Smiles | CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Reference:ISBN:9788172360481