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PubChem CID: 399199
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| Compound Synonyms | (1, A,2, A)-crinan-1,2-diol, UNII-HG6G8EU69E, 151204-56-7, (1S,13R,16R,17S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol, (-)-amabiline, NSC709872, CHEMBL456315, DTXSID90327990, Crinan-1, (1.alpha.,2.alpha.)-, NSC-709872, 1H,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine-1,2-diol, 2,3,4,4a-tetrahydro-, (1S,2R,4aR,5S,11bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | O[C@@H]CC[C@@H][C@][C@@H]6O))CCN5Ccc7ccOCOc5c9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,13R,16R,17S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C13CCCCC1N(CC3)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLYIURZCCWSUKD-MPESAESLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -2.08 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.626 |
| Synonyms | (-)-amabiline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1 |
| Compound Name | (1, A,2, A)-crinan-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 289.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.387080771428571 |
| Inchi | InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14-,15-,16+/m1/s1 |
| Smiles | C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@@H]([C@@H]1O)O |
| Nring | 5.0 |
| 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 Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all