(14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol
PubChem CID: 101833781
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccccCNCCCC5[C@H]c9ccc%13cc%17O))))cO)ccc6))OC)))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Classyfire Subclass | Phenanthroindolizidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 |
| Inchi Key | ASWCGGYYDPIGTF-MTATWXBHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tyloindicine c |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H25NO4/c1-12-17-5-4-8-24(17)11-16-14-10-20(28-3)18(25)9-15(14)22-13(21(12)16)6-7-19(27-2)23(22)26/h6-7,9-10,12,17,25-26H,4-5,8,11H2,1-3H3/t12-,17?/m1/s1 |
| Smiles | C[C@@H]1C2CCCN2CC3=C1C4=C(C5=CC(=C(C=C35)OC)O)C(=C(C=C4)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788185042145