6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
PubChem CID: 3727034
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| Compound Synonyms | YAA49643, LS-15216, DB-046167, 6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSANE-10,17,20-TRIOL |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal alkaloids |
| Molecular Formula | C27H45NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUKLSMSEHKDIIP-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.601 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.652 |
| Synonyms | Peimine, 5alpha,14alpha,22beta-Cevanine-3beta,6alpha,20beta-triol, Wanpeinine a, Verticinone, Wanpeinine-a |
| Compound Name | 6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.118198200000002 |
| Inchi | InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3 |
| Smiles | CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cerveratrum-type alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients