(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-5,9-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 101692676
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CC34CCC5CCCCC5C3CCC2C4)CC1 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-5,9-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O9 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1 |
| Inchi Key | RDJJPCDVQOJULI-WPGYLICUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | sagittarioside b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)OC |
| Compound Name | (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-5,9-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(31)32)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-34-21-20(30)19(29)18(28)15(11-27)35-21/h14-21,27-30,33H,3-13H2,1-2H3,(H,31,32)/t14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Trifolia (Plant) Rel Props:Reference:ISBN:9788185042145