Cordiachrome B

Details

• Internal ID: 18252ce2-1611-4c46-b5e1-5c0ce3d29f3d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
• InChI: InChI=1S/C16H18O2/c1-10-4-3-7-16(2)9-12-11(8-13(10)16)14(17)5-6-15(12)18/h5-6,13H,1,3-4,7-9H2,2H3/t13-,16-/m0/s1
• InChI Key: BJEHSIIPDRQCJK-BBRMVZONSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL401659

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7104	71.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5938	59.38%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8543	85.43%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	+	0.5376	53.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8441	84.41%
CYP2C9 inhibition	-	0.7301	73.01%
CYP2C19 inhibition	-	0.5879	58.79%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.6905	69.05%
CYP2C8 inhibition	-	0.9492	94.92%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4673	46.73%
Eye corrosion	-	0.9600	96.00%
Eye irritation	-	0.7920	79.20%
Skin irritation	-	0.5823	58.23%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3806	38.06%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	+	0.6702	67.02%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4580	45.80%
Acute Oral Toxicity (c)	III	0.7800	78.00%
Estrogen receptor binding	-	0.6947	69.47%
Androgen receptor binding	+	0.5490	54.90%
Thyroid receptor binding	-	0.6372	63.72%
Glucocorticoid receptor binding	+	0.5963	59.63%
Aromatase binding	-	0.8008	80.08%
PPAR gamma	+	0.5982	59.82%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.29%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.43%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.03%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.21%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.13%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	80.43%	97.05%

Plants that contains it

• Cordia fragrantissima
• Cordia globifera
• Cordia millenii

Cross-Links

• PubChem: 24761029
• LOTUS: LTS0102635
• wikiData: Q104400719