Dehydroglaucine
PubChem CID: 398788
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| Compound Synonyms | Dehydroglaucine, 22212-26-6, Didehydroglaucine, TNP00164, 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene, 4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-, HMS1544E04, TimTec1_003612, CHEMBL1412163, SCHEMBL14029309, DTXSID30176762, HY-N2544, XAA21226, NSC708924, 5,6-Dihydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinoline, AKOS024281802, FS-7013, NSC-708924, NCGC00017261-01, NCGC00017261-02, NCGC00142406-01, DA-72637, NCI60_038488, CS-0022816, Q63399482, 4,5,15,16-TETRAMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE |
|---|---|
| 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)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6OC))))cccc6cOC))cOC))cc6CCN%10C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P10828, P46063, Q99714, B2RXH2, P55210, P16473, Q9NUW8, P10636, P25779, P33261, P00352, Q9F4F7, P97697, P18054, P28482, P15917, P15428, P04637, P29466, P06280, P54132, P08684, P51450, P10635, P11712, O15296, Q13951, Q9UBT6, P27695 |
| Iupac Name | 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT46, NPT47, NPT149, NPT48, NPT1226, NPT210, NPT50, NPT51, NPT213, NPT94, NPT1119, NPT282, NPT151, NPT539, NPT277, NPT501, NPT58, NPT109, NPT110, NPT212 |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)cc1c3c(cccc32)CCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZUHGAKUNBFQJS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.785 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.542 |
| Synonyms | dehydroglaucine |
| Esol Class | Moderately soluble |
| Functional Groups | cN(C)C, cOC |
| Compound Name | Dehydroglaucine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| 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 | -4.975453138461539 |
| Inchi | InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC |
| Nring | 4.0 |
| 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 Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all