Malabaricone C
PubChem CID: 100313
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| Compound Synonyms | Malabaricone C, 63335-25-1, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one, CHEBI:69015, C9K53R3PRN, DTXSID40212721, NSC 287968, NSC-287968, 1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone, UNII-C9K53R3PRN, CHEMBL524100, MEGxp0_000379, SCHEMBL7784918, DTXCID70135212, HY-N8518, BDBM50182491, NSC287968, AKOS040763675, DA-65205, MS-25640, XM175848, CS-0145503, NS00121850, E88916, Q27137360, 1-(2,6-Bis(oxidanyl)phenyl)-9-(3,4-bis(oxidanyl)phenyl)nonan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | OcccCCCCCCCCC=O)ccO)cccc6O))))))))))))))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006) Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820) [HMDB] |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P81908, P22303, P62575, P00690, P02769, Q86VZ5, Q8NHU3, Q8VCQ6, Q9D4B1 |
| Iupac Name | 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT204 |
| Xlogp | 5.7 |
| Superclass | Benzenoids |
| Subclass | Butyrophenones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCOZRFYGIFMIEX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.37 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 3.84 |
| Synonyms | Malabaricone c, Malabaricone C, malabaricone c |
| Substituent Name | Butyrophenone, Acetophenone, Aryl alkyl ketone, Aryl ketone, Resorcinol, 1,2-diphenol, Benzoyl, Phenol, Vinylogous acid, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Malabaricone C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.328529261538462 |
| Inchi | InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 |
| Smiles | C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Klasea Sogdiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Myristica Malabarica (Plant) Rel Props:Reference:ISBN:9770972795006 - 13. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all