(1R,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol
PubChem CID: 11404626
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OC[C@@H][C@H]C[C@@]N[C@H]6Ccc6[nH]cc5ccO)cc6)))))))))))C/C/6=C/C)))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | FNKZQZYHQGWZAE-QLAMWHSJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-hydroxysarpagine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, cO, c[C@@](C)(O)N(C)C, c[nH]c |
| Compound Name | (1R,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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/C19H22N2O3/c1-2-10-8-21-17-6-13-12-5-11(23)3-4-16(12)20-18(13)19(21,24)7-14(10)15(17)9-22/h2-5,14-15,17,20,22-24H,6-9H2,1H3/b10-2-/t14-,15+,17-,19+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3CC4=C([C@@]2(C[C@@H]1[C@H]3CO)O)NC5=C4C=C(C=C5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7