Garcinolic acid
PubChem CID: 6857794
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | GARCINOLIC ACID, CHEMBL1456870, Spectrum5_000026, BSPBio_002525, SPECTRUM201539, SCHEMBL13287227, CHEBI:184051, BDBM50442867, CCG-38526, SDCCGMLS-0066909.P001, NCGC00095508-01, NCGC00095508-02, NCGC00095508-03, SR-05000002772, SR-05000002772-1, (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid, 7567-00-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC23CCCC2CCCC13 |
| Deep Smiles | CC=CCccOCC=CCCC6CO[C@@]9C/C=C/C=O)O))C))))C=O)O))))C)C))))))C=O)c6ccc%10OCC)CCC=CC)C)))))C=C6))))))O)))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23COCC2CCCC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H46O9 |
| Scaffold Graph Node Bond Level | O=C1C2=CCCC3COCC23Oc2cc3c(cc21)C=CCO3 |
| Inchi Key | VDSCKSOYNLTQSY-VGJPRPLGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | garcinolic acid, garcinolic-acids |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)O, CC(=O)O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC |
| Compound Name | Garcinolic acid |
| Exact Mass | 646.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1 |
| Smiles | CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(O[C@@]5(C/C=C(\C)/C(=O)O)C(=O)O)(C)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279