Clausine F
PubChem CID: 132514
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| Compound Synonyms | Clausine F, Clausine-F, 142846-96-6, methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate, DTXSID30162201, 9H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl ester, CHEMBL519276, DTXCID0084692, Methyl 1-hydroxy-4-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COC=O)cccO)ccc6CC=CC)C)))))cccccc6[nH]9 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H19NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAQIMQDRJHTGBI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.795 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.832 |
| Synonyms | clausine f |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(=O)OC, cO, c[nH]c |
| Compound Name | Clausine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 309.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9426238695652165 |
| Inchi | InChI=1S/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3 |
| Smiles | CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all