Lupinine
PubChem CID: 91461
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| Compound Synonyms | Lupinine, (-)-Lupinine, 486-70-4, ((1R,9aR)-Octahydro-1H-quinolizin-1-yl)methanol, (+/-)-Lupinine, 10248-30-3, NSC 21723, (1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol, Lupinine DL-form [MI], Lupinine, (+/-)-, [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol, (1R-trans)-Octahydro-2H-quinolizine-1-methanol, F74RAC8A5Q, 33BAJ73U1F, (trans-Octahydro-1H-quinolizin-1-yl)methanol, CHEBI:28012, MFCD00213431, NSC-21723, 2H-Quinolizine-1-methanol, octahydro-, (1R,9aR)-rel-, 2H-Quinolizine-1-methanol, octahydro-, (1R-trans)-(+/-)-, (1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol(SALTDATA: FREE), ((1R,9aR)-octahydro-2H-quinolizin-1-yl)methanol, l-lupinine, MFCD11499054, 2H-Quinolizine-1-methanol, octahydro-, (1R-trans)-, (R,R)-1-(Hydroxymethyl)octahydroindolizine, EINECS 207-638-0, UNII-F74RAC8A5Q, BRN 0080447, UNII-33BAJ73U1F, Octahydroquinolizine-1-methanol, Spectrum_001736, SpecPlus_000606, LUPININE [MI], Spectrum2_000499, Spectrum3_001094, Spectrum4_001921, Spectrum5_000773, (1R,9AR)-octahydro-2h-quinolizine-1-methanol, (-)-Lupinine, AldrichCPR, BSPBio_002768, KBioGR_002262, KBioSS_002216, 5-21-01-00338 (Beilstein Handbook Reference), DivK1c_006702, SCHEMBL177708, SPECTRUM1504021, SPBio_000397, CHEMBL459397, ((1R,2R)-6-azabicyclo[4.4.0]dec-2-yl)methan-1-ol, KBio1_001646, KBio2_002216, KBio2_004784, KBio2_007352, KBio3_001988, DTXSID00197565, HMS1922N13, NSC21723, CCG-38712, STK050782, AKOS004120072, FL61612, SDCCGMLS-0066745.P001, BS-35956, DA-76298, 2H-Quinolizine-1-methanol, (1R-trans)-, 1S-cis-octahydro-2H-quinolizine-1-methanol, HY-121219, CS-0081248, NS00031813, F77309, (1R,9aR)-1-(Octahydroquinolizin-1-yl)methanol, Q412589, (1R,9aR)-1-(octahydro-quinolizin-1-yl)-methanol, BRD-K45978015-001-03-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | OC[C@@H]CCCN[C@@H]6CCCC6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | C1CCN2CCCCC2C1 |
| Classyfire Subclass | Lupinine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42275, P81908, Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H19NO |
| Scaffold Graph Node Bond Level | C1CCN2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDVAWXXJVMJBAR-VHSXEESVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.503 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.874 |
| Synonyms | lupinine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Lupinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 169.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6109111999999999 |
| Inchi | InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 |
| Smiles | C1CCN2CCC[C@H]([C@H]2C1)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042138