Neo-gambogic acid
PubChem CID: 6438568
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| Compound Synonyms | Neogambogic acid, Neo-gambogic acid, 93772-31-7, (E)-4-[10,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid, 2-Butenoic acid, 4-(3a,4,5,7,10,11-hexahydro-8,9-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,9H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-2-methyl-, AKOS040758796, FN11496, FS-6930, 1428127-36-9, 4-(8,9-Dihydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3-en-1-yl)-4,7-dioxo-1,2,5,7,10,11-hexahydro-9H-1,5-methanofuro[3,2-g]pyrano[3,2-b]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid |
|---|---|
| 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 | CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)CCC=CC)C)))))CC6O)))))))O)))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-[10,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H46O9 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)CCCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLDWFKHVHHINGR-FYJGNVAPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5526315789473685 |
| Logs | -1.169 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.346 |
| Synonyms | neogambogic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)O, CC(C)=O, CC=C(C)C, CO, COC, cC(=O)C(C)=CC, cO, cOC |
| Compound Name | Neo-gambogic 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.372885485106385 |
| Inchi | InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+ |
| Smiles | CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids, Terpenoids |
| 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:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all