Norpluviine
PubChem CID: 12313583
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| Compound Synonyms | Norpluviine, 9-O-Demethylpluviine, 517-99-7, Norpluvine, Galanthan-1,9-diol, 3,12-didehydro-10-methoxy-, (1alpha)-, CHEMBL584172, (1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6O)))CN[C@H][C@H]6[C@H]O)CC=C6CC9 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO3 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4ccccc4C(CC1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYCRETLRESMMIM-DAXOMENPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.663 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.603 |
| Synonyms | norpluviine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, cO, cOC |
| Compound Name | Norpluviine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2513583999999995 |
| Inchi | InChI=1S/C16H19NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,12,15-16,18-19H,3-5,8H2,1H3/t12-,15-,16-/m1/s1 |
| Smiles | COC1=C(C=C2CN3CCC4=CC[C@H]([C@H]([C@@H]43)C2=C1)O)O |
| Nring | 4.0 |
| 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 Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all