(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,7R,9S,10S,13R,15S)-3,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102239679
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID301178182, 53452-35-0, I(2)-D-Glucopyranoside, (2I(2),6I(2),15I+/-)-6,15-dihydroxykaur-16-en-2-yl |
|---|---|
| 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 | CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Norkaurane 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@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,7R,9S,10S,13R,15S)-3,15-dihydroxy-5,5,9-trimethyl-14-methylidene-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 | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O8 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 |
| Inchi Key | CFDAEDZLKXQHSQ-RNUQGVEPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | creticoside e |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,7R,9S,10S,13R,15S)-3,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 482.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.6 |
| Gi Absorption | True |
| 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/C26H42O8/c1-12-13-5-6-17-25(4)9-14(33-23-20(31)19(30)18(29)16(11-27)34-23)8-24(2,3)21(25)15(28)10-26(17,7-13)22(12)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)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