1-O-Acetyllycorine
PubChem CID: 443672
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| Compound Synonyms | 1-O-Acetyllycorine, 1-Acetyllycorine, 1-Acetoxylycorine, CHEMBL251077, CHEBI:31045, [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate, C12166, Lycorine-monoacetate, SCHEMBL12319390, BDBM50221063, PD179407, Q27114096, (1S,2S,12bS,12cS)-1,2-Diol-2,4,5,7, 12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1-acetate, acetic acid (1S,2S,12bS,12cS)-2-hydroxy-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| 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 | CC=O)O[C@@H][C@@H]O)C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 |
| Classyfire Subclass | Lycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P22303, P08684, n.a. |
| Iupac Name | [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT204, NPT109 |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO5 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIGUPJIJZYZJMV-VIBAHUMZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.238 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.568 |
| Synonyms | 1-o-acetyllycorine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CN(C)C, CO, c1cOCO1 |
| Compound Name | 1-O-Acetyllycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 329.3 |
| 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 | -2.2814824000000007 |
| Inchi | InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O |
| 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 Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all