Incaspitolide D
PubChem CID: 44423088
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| Compound Synonyms | incaspitolide D, ((3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca(b)furan-5-yl) 2-methylpropanoate, [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate, CHEMBL227462, 81915-78-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCC2C(CC1)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H][C@H]C)CCC=O)[C@][C@@H][C@@H][C@@H][C@H]%10O))C=C)C=O)O5)))))OC=O)CC)C)))))C)O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC(O)CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC(=O)CCCCCC12 |
| Inchi Key | LEFVAHAOTFBSKA-DQWWWAKVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | incaspitolide d |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=O, CO |
| Compound Name | Incaspitolide D |
| Exact Mass | 454.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H34O9/c1-10(2)20(26)30-17-12(5)8-9-14(24)23(7,29)19(32-21(27)11(3)4)18-15(16(17)25)13(6)22(28)31-18/h10-12,15-19,25,29H,6,8-9H2,1-5,7H3/t12-,15-,16-,17-,18+,19-,23+/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@]([C@@H]([C@@H]2[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)O)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 | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114