(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
PubChem CID: 102014180
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))OC)))O)))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H58O10 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPWUXBATRUGPLD-VIRRBAFHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9428571428571428 |
| Logs | -5.307 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.509 |
| Synonyms | denicunine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 638.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.096501800000002 |
| Inchi | InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C3)O)[C@H](C)O)C)C)C)O)OC)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all