4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

PubChem CID: 122839

Connections displayed (default: 10).

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Compound Synonyms	Sennidine A, 641-12-3, 9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid, SennidinB, NSC658576, Sennidin-B, 4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, CHEMBL227796, DTXSID50862099, JPMRHWLJLNKRTJ-UHFFFAOYSA-N, MFCD32662425, AC-34224, FS137955, DB-054610, NS00041749, F82149, [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, 4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro[9,9'-bianthracene]-2,2'-dicarboxylic acid
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	190.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12
Np Classifier Class	Anthraquinones and anthrones
Deep Smiles	Occcccc6C=O)ccC6Ccccccc6C=O)cc%10cccc6O)))C=O)O))))))))O))))))))cccc6O)))C=O)O
Heavy Atom Count	40.0
Classyfire Class	Anthracenes
Scaffold Graph Node Level	OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12
Classyfire Subclass	Anthracenecarboxylic acids and derivatives
Isotope Atom Count	0.0
Molecular Complexity	977.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Benzenoids
Xlogp	4.8
Gsk 4 400 Rule	False
Molecular Formula	C30H18O10
Scaffold Graph Node Bond Level	O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21
Prediction Swissadme	0.0
Inchi Key	JPMRHWLJLNKRTJ-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.0666666666666666
Logs	-3.961
Rotatable Bond Count	3.0
Logd	2.03
Synonyms	sennidin
Esol Class	Poorly soluble
Functional Groups	cC(=O)O, cC(c)=O, cO
Compound Name	4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	538.09
Formal Charge	0.0
Monoisotopic Mass	538.09
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	538.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-6.448476800000002
Inchi	InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)
Smiles	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O
Nring	6.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Polycyclic aromatic polyketides

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89. Outgoing r'ship FOUND_IN to/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
90. Outgoing r'ship FOUND_IN to/from Senecio Othonniformis (Plant) Rel Props:Reference:
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152. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:

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4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

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Phytochemical Properties

Associated Connections 152

Plant Connections 152