Mesuol
PubChem CID: 5277586
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| Compound Synonyms | Mesuol, 16981-20-7, 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one, NSC 130114, CHEMBL197069, 5,7-DIHYDROXY-8-(3-METHYL-2-BUTENYL)-6-(2-METHYLPROPANOYL)-4-PHENYL-2H-1-BENZOPYRAN-2-ONE, DTXSID50168760, NSC130114, 2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-, 5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-isobutyryl-4-phenylcoumarin, DTXCID2091251, CHEBI:188086, HY-N3294, BDBM50172748, LMPK12100019, AKOS032948270, NSC-130114, CS-0023830, Coumarin,7-dihydroxy-6-isobutyryl-8-(3-methyl-2-butenyl)-4-phenyl-, 2,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-5-one, 5,7-dihydroxy-6-(isobutyryl)-8-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one, 5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-2-one, 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenyl-chromen-2-one, 2H-1-Benzopyran-2-one,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=CCccO)cC=O)CC)C)))ccc6oc=O)cc6cccccc6))))))))))))O)))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q72547 |
| Iupac Name | 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Class | Neoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Prenylated neoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWUNXYBEJCJQHB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.287 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.518 |
| Synonyms | 4-Phenylcoumarin, mesuol, mesuol(5,7-dihydroxy-8-isopentenyl-6-isobutyryl-4-phenylcoumarin) |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | Mesuol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.419622462068965 |
| Inchi | InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3 |
| Smiles | CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Prenylated neoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Siamensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Clinacanthus Siamensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Eria Siamensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mammea Longifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mammea Suriga (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Mesua Beccariana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mesua Racemosa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Reference: