2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	89a97e14-2bb3-4b07-80e7-4916054af9c3
Taxonomy	Benzenoids > Anthracenes
IUPAC Name	2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILES (Canonical)	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=CC(=C3OC)O
SMILES (Isomeric)	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC(=C3OC)O
InChI	InChI=1S/C22H24O9/c1-8-5-10-14(22-20(29)19(28)17(26)13(7-23)31-22)9-3-4-11(24)21(30-2)16(9)18(27)15(10)12(25)6-8/h3-6,13-14,17,19-20,22-26,28-29H,7H2,1-2H3/t13-,14?,17-,19+,20-,22+/m1/s1
InChI Key	RVKRJABUQLMQNO-FCURCJOESA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₄O₉
Molecular Weight	432.40 g/mol
Exact Mass	432.14203234 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	1.10

Synonyms

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MEGxp0_001072

ACon0_000975

ACon1_000714

ACon1_002284

BRD-A51794763-001-02-6

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.51%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.20%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.14%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.91%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.97%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.07%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.18%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.62%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.05%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.