Capaurine
PubChem CID: 94149
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| Compound Synonyms | Capaurine, (-)-Capaurine, l-Capaurine, 478-14-8, NSC 404532, 2,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol, (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol, CHEBI:3366, 13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-, 13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-, 6H-Dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-, 13a.alpha.-Berbin-1-ol, 2,3,9,10-tetramethoxy-, (S)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-1-ol, 6H-Dibenzo[a,g]quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-, 13a, A-berbin-1-ol, 2,3,9,10-tetramethoxy-, (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-1-ol, SCHEMBL679767, CHEMBL478775, DTXSID101317473, AKOS040750997, C09371, Q27106048, 13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-(8CI), 13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-(8CI), 2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-1-ol #, 6H-Dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10OC)))O)))CccC6)cOC))ccc6))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3ccccc3CCN1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSPIMPLJQOCBFY-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.586 |
| Synonyms | capaurine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Capaurine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| 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 | -4.028423088888889 |
| Inchi | InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC |
| Nring | 2.0 |
| 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 Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all