Septicine
PubChem CID: 10763252
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| Compound Synonyms | septicine, 42922-10-1, (8aR)-6,7-bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine, DTXSID60444567, (R)-Septicine, (R)-6,7-Bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine, CHEMBL1092163, DTXCID60395388, 24316-18-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6OC))))C=CC[C@@H]NC6)CCC5))))))cccccc6)OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8aR)-6,7-bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H29NO4 |
| Scaffold Graph Node Bond Level | c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXMHNOVMTJDCLE-GOSISDBHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.38 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.82 |
| Synonyms | septicine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=C(c)C, cOC |
| Compound Name | Septicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 395.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.564800696551725 |
| Inchi | InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(CN3CCC[C@@H]3C2)C4=CC(=C(C=C4)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145