Mahanimbilol
PubChem CID: 5353739
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| Compound Synonyms | Mahanimbilol, 77156-13-9, 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-9H-carbazol-2-ol, 9H-Carbazol-2-ol, 1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-methyl-, Mahanimbinol, 1-(3,7-Dimethyl-octa-2,6-dienyl)-3-methyl-9H-carbazol-2-ol, C23H27NO, CHEMBL497101, CHEBI:174523, DTXSID301169727, NSC714344, AKOS040763160, NSC-714344, (E)-1-(3,7-dimethylocta-2,6-dien-1-yl)-3-methyl-9H-carbazol-2-ol, 1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methyl-9H-carbazol-2-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | C/C=CCccO)cC)ccc6[nH]cc5cccc6)))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-9H-carbazol-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27NO |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSSIAXXILAGJKE-FOWTUZBSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.877 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.79 |
| Synonyms | mahanimbilol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, c[nH]c |
| Compound Name | Mahanimbilol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.209 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 333.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.485745000000001 |
| Inchi | InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+ |
| Smiles | CC1=CC2=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)NC3=CC=CC=C32 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16492527 - 2. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all