Daturataturin A
PubChem CID: 14825627
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| Compound Synonyms | Daturataturin A, 133360-51-7, (22R)-7alpha,22-Dihydroxy-1-oxo-27-(beta-D-glucopyranosyloxy)ergosta-2,5,24-trien-26-oic acid delta-lactone, (2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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, (-)-Daturataturin A, AKOS040761575 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)CCC1CCC1CCCCC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)C=O)C=CC6)))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2CCC3C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC3C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H48O10 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CC=C1COC1CCCCO1 |
| Inchi Key | FYXDMSFPWCORTF-UWOSJZGMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (22r)-7α,27-dihydroxy-1-oxo-with a-2,5,24-trienolide-27-o-β-d-glucopyranoside (daturataturin a), daturataturin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | Daturataturin A |
| Exact Mass | 616.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 616.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/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]3[C@@H](C=C5[C@@]4(C(=O)C=CC5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| 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 Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788172361150