Caranine
PubChem CID: 441589
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| Compound Synonyms | CARANINE, 2-deoxylycorine, 477-12-3, CHEBI:3383, 9,10-methylenedioxygalanth-3(12)-en-1alpha-ol, (1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol, (1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol, CHEMBL575125, SCHEMBL21578195, DTXSID50331598, C08521, Q27106056 |
|---|---|
| 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 | C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Amarylidaceae alkaloids, Indolizidine alkaloids |
| Deep Smiles | O[C@@H]CC=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 |
| Classyfire Subclass | Lycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO3 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKYSLILSDJBMCU-DAXOMENPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.291 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.922 |
| Synonyms | caranine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, c1cOCO1 |
| Compound Name | Caranine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 271.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 271.31 |
| 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 | -2.4308592 |
| Inchi | InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1 |
| Smiles | C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4 |
| Nring | 5.0 |
| 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 Clivia Miniata (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Crinum Bulbispermum (Plant) Rel Props:Source_db:npass_chem_all