Crinine
PubChem CID: 398937
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| Compound Synonyms | Crinine, Crinidine, CHEMBL1221864, CHEBI:31437, NSC709252, NSC-709252, (1S,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol, AC1L9HKV, (1S,13R,15R)-5,7-dioxa-12-azapentacyclo(10.5.2.01,13.02,10.04,8)nonadeca-2,4(8),9,16-tetraen-15-ol, (-)-Crinine, 3alpha-1,2-Didehydrocrinan-3-ol, 3I+--1,2-Didehydrocrinan-3-ol, NCGC00488656-01, NS00094244, Q27114311 |
|---|---|
| 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 | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | O[C@H]C=C[C@@][C@@H]C6)NCC5))Ccc6ccOCOc5c9 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO3 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPAORVSEYNOMBR-IUIKQTSFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | crinidine, crinine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, c1cOCO1 |
| Compound Name | Crinine |
| 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 | -2.8277087999999995 |
| Inchi | InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1 |
| Smiles | C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4 |
| 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 Alternanthera Philoxeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all