Rheidin A

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	d4d0d140-df81-4f68-941c-1091e611a22d
Taxonomy	Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name	4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid
SMILES (Canonical)	CC1=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)O
SMILES (Isomeric)	CC1=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)O
InChI	InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)
InChI Key	RRIVQXPGYSPESH-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₀O₉
Molecular Weight	524.50 g/mol
Exact Mass	524.11073221 g/mol
Topological Polar Surface Area (TPSA)	173.00 Å²
XlogP	5.30
Atomic LogP (AlogP)	4.27
H-Bond Acceptor	8
H-Bond Donor	6
Rotatable Bonds	2

Synonyms

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Reidin A

CHEBI:184331

4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid

2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid

9,9',10,10'-Tetrahydro-2',4,4',5,5'-pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acid

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 (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	-	0.6912	69.12%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8424	84.24%
OATP2B1 inhibitior	+	0.5695	56.95%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.8490	84.90%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5842	58.42%
P-glycoprotein inhibitior	-	0.6965	69.65%
P-glycoprotein substrate	-	0.8665	86.65%
CYP3A4 substrate	+	0.5281	52.81%
CYP2C9 substrate	-	0.6325	63.25%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.7653	76.53%
CYP2C9 inhibition	+	0.7700	77.00%
CYP2C19 inhibition	-	0.8512	85.12%
CYP2D6 inhibition	-	0.8330	83.30%
CYP1A2 inhibition	-	0.6267	62.67%
CYP2C8 inhibition	+	0.6725	67.25%
CYP inhibitory promiscuity	-	0.7958	79.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.6322	63.22%
Eye corrosion	-	0.9956	99.56%
Eye irritation	-	0.5112	51.12%
Skin irritation	+	0.5148	51.48%
Skin corrosion	-	0.9057	90.57%
Ames mutagenesis	+	0.5772	57.72%
Human Ether-a-go-go-Related Gene inhibition	+	0.7018	70.18%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.9105	91.05%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6795	67.95%
Acute Oral Toxicity (c)	II	0.5574	55.74%
Estrogen receptor binding	+	0.6531	65.31%
Androgen receptor binding	+	0.7182	71.82%
Thyroid receptor binding	-	0.6666	66.66%
Glucocorticoid receptor binding	+	0.7017	70.17%
Aromatase binding	-	0.6959	69.59%
PPAR gamma	+	0.7126	71.26%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9888	98.88%

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
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.93%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.78%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.55%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL3194	P02766	Transthyretin	85.85%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.58%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.36%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.66%	99.15%
CHEMBL2535	P11166	Glucose transporter	83.30%	98.75%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.88%	95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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