(2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102004466
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| Compound Synonyms | Creticoside C, 53452-34-9, FS-9986 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC45CCC(CCC4C3C2)C5)CC1 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCC)C)[C@@H][C@]C6)C)[C@@H]CC[C@H]C[C@@]6C[C@H]%10O)))C[C@@]5C)O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H44O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1 |
| Inchi Key | RGKNTHMUHXNDHJ-LDZVEOMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | creticoside c |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 484.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(C)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 Pteris Cretica (Plant) Rel Props:Reference:ISBN:9788185042084