Muricatetrocin A/B
PubChem CID: 44560014
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| Compound Synonyms | muricatetrocin A/B, (2S)-4-((2R)-2-hydroxy-9-(5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R)-2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one, CHEMBL450107 |
|---|---|
| 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 | CC1CCCC1CCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCO5)CCCCCCC[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 | OC1OCCC1CCCCCCCCCC1CCCO1 |
| 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 | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCC1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPSCFXUHUJPNHJ-HSHIBWKVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.558 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.725 |
| Synonyms | muricatetrocin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Muricatetrocin A/B |
| 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 | -7.356118000000003 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)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 | CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[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 Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all