Vellosiminol
PubChem CID: 10469722
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| Compound Synonyms | Tombozin, Normacusine B, 10-Deoxysarpagine, Sarpagan-17-ol, Vellosiminol, Tombozine, UNII-8RD788YSD2, 8RD788YSD2, 604-99-9, ((6S,7R,10R,11aS,Z)-9-ethylidene-5,6,8,9,10,11,11a,12-octahydro-6,10-methanoindolo[3,2-b]quinolizin-11-yl)methanol, 124096-81-7, DA-67414 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCN[C@@H]C[C@H]6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,12S,14R,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O |
| Scaffold Graph Node Bond Level | C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | VXTDUGOBAOLMED-JBIYAAMQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | normacusine b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, c[nH]c |
| Compound Name | Vellosiminol |
| Exact Mass | 294.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15?,17-,18-/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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