Dehydrodicentrine
PubChem CID: 3084326
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| Compound Synonyms | Dehydrodicentrine, 19843-03-9, Dicentrine, dehydro-, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-10,11-dimethoxy-7-methyl-, 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene, DTXSID20173588, 6,7-Dihydro-10,11-dimethoxy-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-10,11-diMethoxy-7-Methyl-, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-10,11-dimethoxy-7-methyl- (9CI), Dehydrodicentrine?, 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(19),2(6),7,12(20),13,15,17-heptaene, CHEMBL456942, DTXCID4096079, HY-N2034, BDBM50629674, AKOS030573622, CS-0018524 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6OC))))cccc6cOCOc5cc9CCN%13C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIZKFQOZVOUKDP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -6.812 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.51 |
| Synonyms | dehydrodicenrine, dehydrodicentrine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cN(C)C, cOC |
| Compound Name | Dehydrodicentrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.4 |
| 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 | -4.942025 |
| Inchi | InChI=1S/C20H19NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 |
| Smiles | CN1CCC2=CC3=C(C4=C5C=C(C(=CC5=CC1=C24)OC)OC)OCO3 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Baptisia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all