(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 24838365
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]C[C@@]C)[C@@H][C@@][C@@H]6CC)C)CO)CC6)))))C))C[C@@H][C@@H][C@]6C)CC[C@@H]5[C@]C)CC[C@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H70O14 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGMDQWNVJMIQKD-NYBGOPDESA-N |
| Fcsp3 | 1.0 |
| Logs | -3.672 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.803 |
| Synonyms | pseudoginsenoside rt2 |
| Functional Groups | CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 787.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.164581400000002 |
| Inchi | InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25?,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+,38+,39-,40-,41-/m0/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@]3([C@H]2[C@H](C[C@H]4[C@@]3(C[C@H]([C@@H]5[C@@]4(CCC(C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729