Pluviine
PubChem CID: 101289753
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| Compound Synonyms | Pluviine, NS00094254 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Amarylidaceae alkaloids, Indolizidine alkaloids |
| Deep Smiles | COcccccc6OC))))CN[C@H][C@H]6[C@H]O)CC=C6CC9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,15R,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO3 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4ccccc4C(CC1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPXDSINXGXMGAE-KBRIMQKVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.413 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.648 |
| Synonyms | pluviine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, cOC |
| Compound Name | Pluviine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| 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 | -2.469654371428571 |
| Inchi | InChI=1S/C17H21NO3/c1-20-14-7-11-9-18-6-5-10-3-4-13(19)16(17(10)18)12(11)8-15(14)21-2/h3,7-8,13,16-17,19H,4-6,9H2,1-2H3/t13-,16-,17-/m1/s1 |
| Smiles | COC1=C(C=C2[C@@H]3[C@@H](CC=C4[C@H]3N(CC4)CC2=C1)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tyrosine 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 Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all