Campest-5-en-3beta-yl D-glucopyranoside
PubChem CID: 70699334
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| Compound Synonyms | Campesteryl glucoside, Campesteryl beta-D-glucoside, Campesterol glucoside, Campest-5-en-3beta-yl D-glucopyranoside, (3beta)-Campest-5-en-3-yl D-glucopyranoside, 3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-ol, LMST01031126 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Ergostane steroids, Stigmastane steroids |
| Deep Smiles | OCCO[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H58O6 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWNZEKQVBDXWKA-ZCWREFTMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9411764705882352 |
| Rotatable Bond Count | 8.0 |
| Synonyms | campesterol glucoside |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | Campest-5-en-3beta-yl D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.337558400000004 |
| Inchi | InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28?,29-,30?,31?,32-,33+,34-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Malus Communis (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salsola Collina (Plant) Rel Props:Reference:ISBN:9788185042145