1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo(De,G)Quinoline-2,9-Diol
PubChem CID: 248507
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| Compound Synonyms | 1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, NSC65689, MLS000736729, 55056-93-4, SMR000440559, (+)-(S)-Boldine, SR-01000758928, MFCD00135040, NSC-65689, 1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo(De,G)Quinoline-2,9-Diol, Spectrum_001124, SpecPlus_000519, Prestwick0_000600, Prestwick1_000600, Prestwick2_000600, Spectrum2_000595, Spectrum3_000719, Spectrum4_001888, Spectrum5_000516, Oprea1_772115, BSPBio_002537, KBioGR_002420, KBioSS_001604, MLS000876773, DivK1c_006615, SCHEMBL177549, SPECTRUM1500862, SPBio_000470, SPBio_002699, MEGxp0_001692, CHEMBL1321247, ACon1_002196, CHEBI:95169, KBio1_001559, KBio2_001604, KBio2_004172, KBio2_006740, KBio3_001757, DTXSID90871665, HMS1569H22, HMS2270O15, HMS3372F12, CCG-38516, STL373090, AKOS015964955, SDCCGMLS-0066945.P001, SMP1_000047, NCGC00017314-02, NCGC00017314-03, NCGC00017314-04, NCGC00017314-05, NCGC00017314-08, NCGC00095964-01, NCGC00095964-02, NCGC00178611-01, NCGC00178611-02, NCI60_019674, SY232625, 6a.alpha.-Aporphine-2, 1,10-dimethoxy-, DB-051467, SR-01000758928-5, SR-01000758928-6, BRD-A44966919-001-04-9, BRD-A44966919-001-09-8, Q27166971, 4H-Dibenzo[de,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)- |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | (s)-boldine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (s)-boldine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-boldine can be found in sweet bay, which makes (s)-boldine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P10636, P25779, P00352, Q03164, O97447, P15428, P51450, P10253, P08684, Q92830, Q9UIF8, Q96QE3, Q13951, Q9UNA4, P39748, Q9Y253, Q63470, Q9UBT6, O89049, P54149, P43220, Q13526, Q9NR56, P27695, n.a. |
| Iupac Name | 1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Target Id | NPT149, NPT48, NPT51, NPT94, NPT151, NPT60, NPT109 |
| Xlogp | 2.7 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZJRNLRASBVRRX-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.642 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.757 |
| Synonyms | 2,9-Dihydroxy-1,10-dimethoxyaporphine, 5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol, 9CI |
| Compound Name | 1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo(De,G)Quinoline-2,9-Diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.8213560000000006 |
| Inchi | InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lindera Glauca (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lindera Iana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lindera Neesiana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Lindera Pulcherrima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Reference: