1,2-Diacetoxylycorine
PubChem CID: 10429288
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| Compound Synonyms | 1,2-Diacetoxylycorine, 1,2-Diacetyllycorine, CHEMBL465295, LYCORINE DIACETATE, 1,2-Di-O-acetyllycorine, SCHEMBL12319317, BDBM50293602, PD179165, (1S,17S,18S,19S)-17-(acetyloxy)-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl acetate, (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-1,2-diacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| 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]OC=O)C)))C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 |
| Classyfire Subclass | Lycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P08684, n.a. |
| Iupac Name | [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT109 |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMZHAKUXAHOCST-VNTMZGSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.954 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.013 |
| Synonyms | 1,2-diacetyllycorine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CN(C)C, c1cOCO1 |
| Compound Name | 1,2-Diacetoxylycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 371.4 |
| 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 | -2.754956244444446 |
| Inchi | InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5 |
| 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 Lorifolium (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all