(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 21607604
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| Compound Synonyms | Daturalactone, 41093-93-0, NSC-285115, QM6DR6JWV2, DTXSID201109409, BRN5671470, (2S,3S)-3-[(2R,3S)-3-[(1S,2R,4R,5R,10R,11R,14R,15R,18S)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-6,8,12-trien-15-yl]-2-hydroxybutyl]-2,3-dimethyloxirane-2-carboxylic acid, Ergost-2-en-26-oic acid, 6,7:24,25-diepoxy-5,12,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,12alpha,22R,24S,25S)-, Ergost-2-en-26-oic acid, 6,7:24,25-diepoxy-5,12,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,12I+/-,22R,24S,25S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | C[C@@H][C@H]CC[C@@H][C@]5C)[C@@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]OC=O)[C@@][C@@]C6)C)O3))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O7 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12 |
| Inchi Key | UZLXIIADBIXQHY-JNUSPZCGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | daturalactone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCOC(=O)[C@@]1(C)O2 |
| Compound Name | (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Gi Absorption | True |
| 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/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)O)C)[C@H]6C[C@]7([C@](O7)(C(=O)O6)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 Datura Quercifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150