11-Hydroxyrankinidine
PubChem CID: 5318332
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| Compound Synonyms | 11-Hydroxyrankinidine, 122590-03-8, (7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, Nb-Demethyl-11-hydroxyhumantenine, Humantenine, 4-demethyl-11-hydroxy-, Spiro(3H-indole-3,8'(7'H)-(4,7)methanooxepino(4,3-b)pyridin)-2(1H)-one, 3'-ethylidene-1',2',3',4',4'a,5',9',9'a-octahydro-6-hydroxy-1-methoxy-, (3S,3'Z,4'R,4'aS,7'R,9'aS)-, DA-49071 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CONcccO)ccc6CC9=O))CCNC/C=CC))/CCC9OCC%106 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O4 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FALAMCOLIJTCTR-QDEBKDIKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -3.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.987 |
| Synonyms | 11-hydroxyrankinidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CNC, COC, cN(OC)C(C)=O, cO |
| Compound Name | 11-Hydroxyrankinidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.721585630769231 |
| Inchi | InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+ |
| Smiles | C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC |
| Nring | 2.0 |
| 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 Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all