Cassiamin 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	cc0cb8fd-1a4d-4c94-8ab1-304ed382ec40
Taxonomy	Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name	2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,6,8-trihydroxy-3-methylanthracene-9,10-dione
SMILES (Canonical)	CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
SMILES (Isomeric)	CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
InChI	InChI=1S/C30H18O9/c1-10-6-14-23(29(38)21-13(25(14)34)4-3-5-17(21)32)27(36)19(10)20-11(2)7-15-24(28(20)37)30(39)22-16(26(15)35)8-12(31)9-18(22)33/h3-9,31-33,36-37H,1-2H3
InChI Key	UECHIQHWRMWQKC-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₁₈O₉
Molecular Weight	522.50 g/mol
Exact Mass	522.09508215 g/mol
Topological Polar Surface Area (TPSA)	169.00 Å²
XlogP	5.50
Atomic LogP (AlogP)	4.05
H-Bond Acceptor	9
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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1828-75-7

CASSIAMINA

CHEMBL460263

2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,6,8-trihydroxy-3-methylanthracene-9,10-dione

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	+	0.9860	98.60%
Caco-2	-	0.7365	73.65%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8713	87.13%
OATP2B1 inhibitior	+	0.5797	57.97%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	-	0.2567	25.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7930	79.30%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.6127	61.27%
CYP2C9 inhibition	+	0.8747	87.47%
CYP2C19 inhibition	-	0.5559	55.59%
CYP2D6 inhibition	-	0.7736	77.36%
CYP1A2 inhibition	+	0.8462	84.62%
CYP2C8 inhibition	-	0.6185	61.85%
CYP inhibitory promiscuity	+	0.5427	54.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8396	83.96%
Carcinogenicity (trinary)	Non-required	0.6508	65.08%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.6929	69.29%
Skin irritation	-	0.5199	51.99%
Skin corrosion	-	0.8603	86.03%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8083	80.83%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8385	83.85%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7346	73.46%
Acute Oral Toxicity (c)	III	0.7612	76.12%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	+	0.6310	63.10%
Thyroid receptor binding	-	0.6025	60.25%
Glucocorticoid receptor binding	+	0.6545	65.45%
Aromatase binding	-	0.6841	68.41%
PPAR gamma	+	0.6993	69.93%
Honey bee toxicity	-	0.9470	94.70%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	98.70%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.46%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.20%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.02%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.63%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	93.04%	94.73%
CHEMBL2535	P11166	Glucose transporter	88.50%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.01%	96.12%
CHEMBL4208	P20618	Proteasome component C5	86.68%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.58%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.91%	83.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.67%	93.65%
CHEMBL1937	Q92769	Histone deacetylase 2	83.31%	94.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.79%	96.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.36%	93.03%

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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