Hernandaline
PubChem CID: 12310422
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| Compound Synonyms | Hernandaline, 10210-99-8, (+)-Hernandaline, V29A3DB7ES, 2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde, 4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde, 4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-yl, Benzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-, 2-(((6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxybenzaldehyde, UNII-V29A3DB7ES, DTXSID501046109, 4H-Dibenzo(de,g)quinoline, benzaldehyde deriv., BENZALDEHYDE, 4,5-DIMETHOXY-2-((1,2,10-TRIMETHOXY-6A.ALPHA.-APORPHIN-9-YL)OXY)-, Benzaldehyde, 4,5-dimethoxy-2-((1,2,10-trimethoxy-6aalpha-aporphin-9-yl)oxy)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C=O))))OC)))))))))))NC)CC6 |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H31NO7 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLUNBGMOGGEWFX-FQEVSTJZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3448275862068966 |
| Logs | -5.626 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.395 |
| Synonyms | hernandaline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC=O, cOC, cOc |
| Compound Name | Hernandaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 505.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.5406650000000015 |
| Inchi | InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC |
| 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 Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all