(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
PubChem CID: 101168805
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)CCC1CCC1CCCCC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]CC=CC=O)O6))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1OC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CCC1COC1CCCCO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H72O20 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4=CCC23)CC=C1COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTVACILKRHAGGE-VICWIDNBSA-N |
| Fcsp3 | 0.8913043478260869 |
| Logs | -3.005 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.829 |
| Synonyms | withanoside viiis |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 944.462 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.462 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 945.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.176584400000005 |
| Inchi | InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45+,46-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| 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 Withania Somnifera (Plant) Rel Props:Source_db:npass_chem_all