Ecliptalbine
PubChem CID: 10692897
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| Compound Synonyms | Ecliptalbine, 2-((1R)-1-((3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-5-methylpyridin-3-ol, 2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpyridin-3-ol, CHEMBL457812, 215805-00-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Cholestane steroids, Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]cncccc6O)))C)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpyridin-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H39NO2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(Cc4ccccn4)CCC3C2C1 |
| Inchi Key | RODDEOSIMRCKKR-QWMOJLDXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ecliptalbine {(20 r)-20 pyridyl-cholesta-5-ene-3 beta,23 diol, (20 r)-4 beta-hydroxyverazine} |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cO, cnc |
| Compound Name | Ecliptalbine |
| Exact Mass | 409.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 409.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H39NO2/c1-16-13-24(30)25(28-15-16)17(2)21-7-8-22-20-6-5-18-14-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,13,15,17,19-23,29-30H,6-12,14H2,1-4H3/t17-,19+,20+,21-,22+,23+,26+,27-/m1/s1 |
| Smiles | CC1=CC(=C(N=C1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Reference:ISBN:9788171360536