(1S,11R,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15-diol
PubChem CID: 21723145
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| 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 | Amarylidaceae alkaloids |
| Deep Smiles | O[C@H]C=C[C@@][C@@H]C6)NCC5))[C@@H]cc6ccOCOc5c9)))))))))O |
| Heavy Atom Count | 21.0 |
| 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 | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,11R,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO4 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Inchi Key | ILMBZGCGIXQNFZ-LDYRWJSCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6α-hydroxycrinine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, c1cOCO1, c[C@@H](O)N(C)C |
| Compound Name | (1S,11R,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15-diol |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| 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 |
| Inchi | InChI=1S/C16H17NO4/c18-9-1-2-16-3-4-17(14(16)5-9)15(19)10-6-12-13(7-11(10)16)21-8-20-12/h1-2,6-7,9,14-15,18-19H,3-5,8H2/t9-,14+,15+,16+/m0/s1 |
| Smiles | C1CN2[C@H]3[C@@]1(C=C[C@@H](C3)O)C4=CC5=C(C=C4[C@H]2O)OCO5 |
| 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 Bulbispermum (Plant) Rel Props:Reference:ISBN:9788172362133