Incaspitolide A
PubChem CID: 44423080
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | incaspitolide A, ((3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate, (3AS,4S,6S,10S,11S,11ar)-10-hydroxy-6,10-dimethyl-3-methylidene-4-((2-methylpropanoyl)oxy)-2,5-dioxo-dodecahydrocyclodeca(b)furan-11-yl 2-methylpropanoic acid, (3AS,4S,6S,10S,11S,11ar)-10-hydroxy-6,10-dimethyl-3-methylidene-4-[(2-methylpropanoyl)oxy]-2,5-dioxo-dodecahydrocyclodeca[b]furan-11-yl 2-methylpropanoic acid, [(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate, CHEMBL227387, TMJ-12, ((3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca(b)furan-4-yl)2-methylpropanoate, 81915-79-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCC2CC(C)C(C)C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@H]C=O)[C@H]C)CCC[C@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))OC=O)CC)C)))))C)O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCC(O)CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCCCC(=O)CC12 |
| Inchi Key | IDYIWKGLGJZZOR-JLTTZLCZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | incaspitolide a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=O, CO |
| Compound Name | Incaspitolide A |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H34O8/c1-11(2)20(25)29-17-15-14(6)22(27)30-18(15)19(31-21(26)12(3)4)23(7,28)10-8-9-13(5)16(17)24/h11-13,15,17-19,28H,6,8-10H2,1-5,7H3/t13-,15-,17-,18+,19-,23+/m1/s1 |
| Smiles | C[C@@H]1CCC[C@]([C@@H]([C@@H]2[C@@H]([C@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114