Marmin
PubChem CID: 6450230
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| Compound Synonyms | Marmin, 14957-38-1, 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one, R-(+)-Marmin, CID 6450230, 2H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-, 7-(6',7'-Dihydroxygeranyloxy)coumarin, (+)-Marmin, HMS2198E18, MLS002472929, CHEMBL1078441, QYYKWTUUCOTGNS-JIIJFUIFSA-N, DTXSID001318442, 7-[[(2E,6R)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one, (+)-Marmin, HY-N3320, BDBM50490814, AKOS040760544, (R-(E))-7-((6,7-Dihydroxy-3,7-dimethyl-2-octenyl)oxy)-2H-1-benzopyran-2-one, NCGC00247454-01, DA-65256, FM157203, FS-10400, SMR001397039, CS-0023890, G88881, (R,E)-7-((6,7-Dihydroxy-3,7-dimethyloct-2-en-1-yl)oxy)-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 7-((6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy)-, (R-(E))-, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC[C@H]CO)C)C))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P04637, Q96QE3, O89049, P17405, Q9Y6M9, Q9NUW8 |
| Iupac Name | 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYYKWTUUCOTGNS-JIIJFUIFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.351 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.406 |
| Synonyms | marmin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, c=O, cOC, coc |
| Compound Name | Marmin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5409885333333335 |
| Inchi | InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 10. Outgoing r'ship
FOUND_INto/from Limonia Elephantum (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all