(1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-12,17,20-triol
PubChem CID: 101189431
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5C[C@@H][C@H][C@H]6CNCCC)CCC6[C@@H]%10C)))))))))))O)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-12,17,20-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRFSPDBMXZHMAP-BRYVYBRZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.193 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.38 |
| Synonyms | delafrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | (1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-12,17,20-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| 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 |
| Esol | -5.162298200000001 |
| Inchi | InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@H]([C@@H]2CN4C1CCC(C4)C)C[C@H]5[C@H]3C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all