CID 5318224
PubChem CID: 5318224
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| Compound Synonyms | 11-Hydroxyhumantenine, 122590-04-9, (7Z)-7-ethylidene-6'-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, N-Methyl-11-hydroxyrankinidine, Humantenine, 11-hydroxy-, DA-49070, 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-1'-methyl-, (3S,3'Z,4'R,4'aS,7'R,9'aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| 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/C=CC))/CCC9OCC%106 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7Z)-7-ethylidene-6'-hydroxy-1'-methoxy-5-methylspiro[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 | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYZFRSLZSBLYIC-UUILKARUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.54 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.245 |
| Synonyms | 11-hydroxyhumantenine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC, cN(OC)C(C)=O, cO |
| Compound Name | CID 5318224 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| 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 | -3.098328244444445 |
| Inchi | InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+ |
| Smiles | C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC)C |
| Nring | 6.0 |
| 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 Aristolochia Elegans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Galium Elegans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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