5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-
PubChem CID: 497209
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| Compound Synonyms | Hernandine, 15583-41-2, 5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-, DTXSID30165974, (12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaen-17-ol, (12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaen-17-ol, 5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-, DTXCID5088465 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOCOc5c-ccC[C@H]c6c%13CCN6)))))))cccc6OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXEGRGRGBCJQIV-NSHDSACASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.843 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.181 |
| Synonyms | hernandine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cO, cOC |
| Compound Name | 5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 341.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7105002000000007 |
| Inchi | InChI=1S/C19H19NO5/c1-22-16-10-5-6-20-11-7-9-3-4-12(21)17(23-2)13(9)15(14(10)11)18-19(16)25-8-24-18/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1 |
| Smiles | COC1=C2C(=C3C4=C1CCN[C@H]4CC5=C3C(=C(C=C5)O)OC)OCO2 |
| 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 Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130