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Damnacanthal

PubChem CID: 2948

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Compound Synonyms damnacanthal, 477-84-9, Damnacantal, 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde, 3-Hydroxy-1-methoxyanthraquinone-2-aldehyde, CCRIS 6443, WUC3CB63CD, 2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-, DTXSID10197253, 9,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde, 3-hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde, BiomolKI_000022, UNII-WUC3CB63CD, 3-hydroxy-1-methoxy-9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde, BiomolKI2_000030, CBiol_001879, BSPBio_000985, KBioGR_000325, KBioSS_000325, SCHEMBL147246, BMK1-C10, CHEMBL212948, BCBcMAP01_000230, CHEBI:93633, KBio2_000325, KBio2_002893, KBio2_005461, KBio3_000649, KBio3_000650, DTXCID20119744, Bio1_000165, Bio1_000654, Bio1_001143, Bio2_000323, Bio2_000803, GLXC-02506, HMS1362A07, HMS1792A07, HMS1990A07, HMS3403A07, HMS3753K05, Damnacanthal - CAS 477-84-9, BDBM50366492, AKOS024456868, CCG-100626, IDI1_002078, QTL1_000028, NCGC00163375-01, NCGC00163375-02, NCGC00163375-03, MS-24004, HY-108485, CS-0028962, G12637, K00034, AO-229/41747043, Q5212724, BRD-K93325701-001-03-0, 3-hydroxy-1-methoxy-9,10-dioxo-anthracene-2-carbaldehyde, 2-Anthraldehyde, 9,10-dihydro-3-hydroxy-1-methoxy-9,10-dioxo-, 3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-anthracene-2-carbaldehyde
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 80.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2C(C)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles COccC=O)cccccc6C=O)c%10ccc%14C=O)))O
Heavy Atom Count 21.0
Classyfire Class Anthracenes
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2CCCCC12
Classyfire Subclass Anthraquinones
Isotope Atom Count 0.0
Molecular Complexity 460.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P06239, Q13822, P10636, P10828, P00352, Q9F4F7, P02791, P06280, Q92830, Q96KQ7, P11473, P49798, n.a., Q9NUW8, P53667
Iupac Name 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Prediction Hob 1.0
Class Anthracenes
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT13, NPT51, NPT46, NPT94, NPT501, NPT3242
Xlogp 2.5
Superclass Benzenoids
Subclass Anthraquinones
Gsk 4 400 Rule True
Molecular Formula C16H10O5
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key IPDMWUNUULAXLU-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -5.603
Rotatable Bond Count 2.0
Logd 2.469
Synonyms damnacanthal
Esol Class Soluble
Functional Groups cC(c)=O, cC=O, cO, cOC
Compound Name Damnacanthal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 282.053
Formal Charge 0.0
Monoisotopic Mass 282.053
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 282.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.4558133428571427
Inchi InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
Smiles COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Nring 3.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Hydroxyanthraquinones
Np Classifier Superclass Polycyclic aromatic polyketides

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  • 11. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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