[(1R,2R,3R,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101046539
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)[C@@H][C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))O)))))))))O))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,3R,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3 |
| Inchi Key | NSKFPPJEVXTEEZ-WNEQCNPNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | indaquassin e |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | [(1R,2R,3R,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 510.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 510.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H34O11/c1-6-9(2)20(31)35-14-12-10(3)7-11(26)16(28)22(12,4)15-13(27)17(29)23(5)25(33)18(30)21(32)36-19(14)24(15,25)8-34-23/h6,10-15,17-19,26-27,29-30,33H,7-8H2,1-5H3/b9-6+/t10-,11+,12-,13-,14-,15-,17+,18+,19-,22+,23-,24+,25-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C(=O)[C@@]2([C@H]3[C@H]([C@@H]([C@@]4([C@]5([C@@]3([C@@H]1OC(=O)[C@@H]5O)CO4)O)C)O)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| 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