Clausine D
PubChem CID: 3035740
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| Compound Synonyms | Clausine D, 142846-95-5, Clausine-D, 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde, DTXSID70162200, 1-HYDROXY-4-(3-METHYLBUT-2-EN-1-YL)-9H-CARBAZOLE-3-CARBALDEHYDE, 9H-Carbazole-3-carboxaldehyde, 1-hydroxy-4-(3-methyl-2-butenyl)-, starbld0003107, CHEMBL2036044, DTXCID5084691, AKOS032948883 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | O=CcccO)ccc6CC=CC)C)))))cccccc6[nH]9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNBKXALRNLUCJB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.054 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.882 |
| Synonyms | clausine d, clausine-d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC=O, cO, c[nH]c |
| Compound Name | Clausine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.3 |
| 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 | -4.616597038095238 |
| Inchi | InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-16(21)18-17(13)14-5-3-4-6-15(14)19-18/h3-7,9-10,19,21H,8H2,1-2H3 |
| Smiles | CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C |
| Nring | 3.0 |
| 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 Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all