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Embelin

PubChem CID: 3218

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Compound Synonyms EMBELIN, 550-24-3, Embelic acid, 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, Emberine, 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone, 2,5-Dihydroxy-3-undecyl-p-benzoquinone, 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione, CHEBI:4778, Potassium embelate, UNII-SHC6U8F5ER, SHC6U8F5ER, NSC91874, EINECS 208-979-8, NSC 91874, BRN 1885786, p-Benzoquinone, 2,5-dihydroxy-3-undecyl-, EMBELIN [MI], MFCD00016369, NSC-91874, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-, DTXSID80203537, 4-08-00-02769 (Beilstein Handbook Reference), SR-01000597536, Embelate, Embelin (Standard), Spectrum_001513, Tocris-2156, SpecPlus_000501, Spectrum3_001931, Spectrum4_001760, Spectrum5_000620, BSPBio_003531, KBioGR_002240, KBioSS_001993, MLS000563189, BIDD:ER0529, DivK1c_006597, SCHEMBL148744, SPECTRUM1504074, CHEMBL221137, GTPL11209, KBio1_001541, KBio2_001993, KBio2_004561, KBio2_007129, KBio3_002783, DTXCID10126028, HMS1922B07, HMS2271A03, HMS3268N13, HMS3413I11, HMS3652J16, HMS3677I11, BCP31134, TNP00137, BDBM50078850, CCG-39906, Embelin, >=98% (HPLC), powder, HSCI1_000123, HY-17473R, MSK165648, AKOS016010144, CS-1879, FE67636, p-Benzoquinone,5-dihydroxy-3-undecyl-, SDCCGMLS-0066817.P001, 2,4-dione, 2,5-dihydroxy-3-undecyl-, NCGC00017248-01, NCGC00017248-02, NCGC00017248-03, NCGC00017248-04, NCGC00017248-05, NCGC00017248-06, NCGC00017248-07, NCGC00017248-08, NCGC00017248-10, NCGC00025359-01, NCGC00025359-02, NCGC00025359-03, NCGC00025359-04, NCGC00025359-05, AC-34763, AS-55903, BP-25395, DA-52867, HY-17473, NCI60_042031, SMR000470851, 2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone, NS00010319, S7025, SW219508-1, AC-542/20644009, AM-573/20891001, SR-01000597536-1, SR-01000597536-3, Q27068169, Embelic acid, 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone, Embelic acid, Emberine, NSC 91874, NSC91874, NSC 91874, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-(9CI), NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, Embelin2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, Emberine, 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C)CC1
Np Classifier Class Benzoquinones
Deep Smiles CCCCCCCCCCCC=CO)C=O)C=CC6=O))O
Heavy Atom Count 21.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CCC(O)CC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 432.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P98170, Q03164, Q99714, B2RXH2, Q9NUW8, P10636, P33261, P00352, P97697, P16050, P18054, O97447, P15917, P28482, O75604, P15428, P04637, P10520, P10635, P11712, O75164, O15296, P11473, O95149, P83916, Q9UNA4, P39748, Q9UBT6, P84022, P80244, O94925, P14416, O75496, Q13526, O42275, P81908, Q9Y6L6, Q9NPD5, O94782, n.a., O95398, P53350, P27695, P09917, Q2M385, Q09472, Q92831, Q92993, Q9NQS5, O14684, P0DTD1, Q8WTS6
Iupac Name 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT4309, NPT149, NPT48, NPT50, NPT51, NPT213, NPT94, NPT792, NPT1119, NPT282, NPT45, NPT151, NPT539, NPT110, NPT212, NPT570, NPT3167, NPT1080, NPT956
Xlogp 5.4
Gsk 4 400 Rule False
Molecular Formula C17H26O4
Scaffold Graph Node Bond Level O=C1C=CC(=O)C=C1
Prediction Swissadme 0.0
Inchi Key IRSFLDGTOHBADP-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6470588235294118
Logs -3.397
Rotatable Bond Count 10.0
Logd 3.371
Synonyms embelic acid, embelin
Esol Class Moderately soluble
Functional Groups CC1=C(O)C(=O)C=C(O)C1=O
Compound Name Embelin
Prediction Hob Swissadme 0.0
Exact Mass 294.183
Formal Charge 0.0
Monoisotopic Mass 294.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 294.4
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 -4.4198242
Inchi InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Smiles CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Aromatic polyketides