(13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID: 12304631
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL520783 |
|---|---|
| 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 | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6OC))))cCNCCC[C@H]5Cc9cc%13cOC))cOC))cc6 |
| Heavy Atom Count | 29.0 |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRGRTHUWZSWRSQ-AWEZNQCLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.636 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.45 |
| Synonyms | (+)-isotylocrebrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | (13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 393.5 |
| 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 | -5.352735979310346 |
| Inchi | InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC |
| Nring | 5.0 |
| 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 Tylophora Hirsuta (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all