Etioline
PubChem CID: 12309791
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| Compound Synonyms | Etioline, (25S)-22,26-iminocholesta-5,22(N)-dien-3beta,16beta-diol, (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol, (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-((1S)-1-((3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,16-diol, SCHEMBL128049, EX-A9091F, CHEBI:187226, LMST01150008 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C[C@H]CCC=NC6))[C@H][C@H][C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMSRDKIFVZVAMX-AGQBKMEESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.507 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.675 |
| Synonyms | etiolin, etioline |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN=C(C)C, CO |
| Compound Name | Etioline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.132805200000002 |
| Inchi | InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| Nring | 5.0 |
| 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 Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:npass_chem_all