Annonacin
PubChem CID: 354398
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| Compound Synonyms | Annonacin, 111035-65-5, (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one, 40372ET6TM, NSC606194, UNII-40372ET6TM, (+)-ANNONACIN, CHEMBL67945, SCHEMBL14666180, DTXSID20892989, HY-N2877, AKOS040741150, NSC-606194, DA-70880, MS-30588, NCI60_004657, B83674F237, CS-0023456, NS00075405, C20213, Q2058866, (5S)-5-METHYL-3-((2R,8R,13R)-2,8,13-TRIHYDROXY-13-((2R,5R)-TETRAHYDRO-5-((1R)-1-HYDROXYTRIDECYL)-2-FURANYL)TRIDECYL)-2(5H)-FURANONE, 2(5H)-FURANONE, 5-METHYL-3-((2R,8R,13R)-2,8,13-TRIHYDROXY-13-((2R,5R)-TETRAHYDRO-5-((1R)-1-HYDROXYTRIDECYL)-2-FURANYL)TRIDECYL)-, (5S)-, 2(5H)-Furanone, 5-methyl-3-(2,8,13-trihydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCC[C@@H]CCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))O))))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNODZYPOIPVPRF-CGWDHHCXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.496 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.41 |
| Synonyms | annonacin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Annonacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.129318000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17221428 - 2. Outgoing r'ship
FOUND_INto/from Asimina Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Athyrium Filix-Femina (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all