Cearoin
PubChem CID: 3938139
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| Compound Synonyms | Cearoin, 52811-37-7, (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone, DTXSID20398097, SPBio_002047, 2,5-dihydroxy-4-methoxybenzophenone, Spectrum_000592, SpecPlus_000118, Spectrum2_001954, Spectrum3_001305, Spectrum4_001597, Spectrum5_000314, BSPBio_002969, KBioGR_002214, KBioSS_001072, SPECTRUM290030, DivK1c_006214, SCHEMBL4928735, CHEMBL1613209, KBio1_001158, KBio2_001072, KBio2_003640, KBio2_006208, KBio3_002189, DTXCID20348956, CHEBI:109547, CCA81137, HY-N8418, CCG-39472, AKOS040761474, SDCCGMLS-0066944.P001, NCGC00095562-01, NCGC00095562-02, DA-62169, MS-23452, CS-0144129, G13105, (2,5-dihydroxy-4-methoxyphenyl)(phenyl)methanone, BRD-K20420220-001-03-9, Q27188692 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccO)ccc6O)))C=O)cccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P02545, P46063, Q99714, B2RXH2, P10636, P51450, Q9F4F7, O97447, P15428, P08684, P11473, Q9UBT6, O94782, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT47, NPT149, NPT48, NPT51, NPT151, NPT109 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFJVELXCUBWAFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.258 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.69 |
| Synonyms | cearoin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Cearoin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8105585333333334 |
| Inchi | InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 |
| Smiles | COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Datisca Cannabina (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18569344 - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all