(1R,2S,3R,7S,9R,14R,16R,17R)-3,16-dihydroxy-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,12-diene-4,11-dione
PubChem CID: 101046540
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C4CC(C)CCC4CC4CC(C)CC2C43)C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]CC=O)O[C@@H]5[C@]C)C[C@@H]O)[C@H][C@@]C6=CC=O)O[C@@H]6C[C@@H][C@]%10C)[C@@H]O)C=O)C=C6C)))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4C(C5CCC(O)O5)CCC(C2C1)C34 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3R,7S,9R,14R,16R,17R)-3,16-dihydroxy-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,12-diene-4,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)C=C4C(C5CCC(=O)O5)CCC(C2C1)C43 |
| Inchi Key | YFMDXVXBTWWJRE-JSXIVTJYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | indaquassin f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CC1=CC(=O)OCC1, CO |
| Compound Name | (1R,2S,3R,7S,9R,14R,16R,17R)-3,16-dihydroxy-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,12-diene-4,11-dione |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H32O8/c1-11-5-14(27)21(31)24(3)13(11)7-17-25(4)16(8-19(30)32-17)23(2,9-15(28)20(24)25)22-12(10-26)6-18(29)33-22/h5,8,12-13,15,17,20-22,26,28,31H,6-7,9-10H2,1-4H3/t12-,13+,15-,17-,20-,21+,22+,23-,24+,25-/m1/s1 |
| Smiles | CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@](C4=CC(=O)O3)(C)[C@@H]5[C@H](CC(=O)O5)CO)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Basella Alba (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788172362461