Cordiachrome A

Details

• Internal ID: 68a2d391-999e-4176-9b4e-e4d77278c00c
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (8aR,10aS)-8,10a-dimethyl-6,8a,9,10-tetrahydro-5H-anthracene-1,4-dione
• SMILES (Canonical): CC1=CCCC2(C1CC3=C(C2)C(=O)C=CC3=O)C
• SMILES (Isomeric): CC1=CCC[C@@]2([C@H]1CC3=C(C2)C(=O)C=CC3=O)C
• 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/h4-6,13H,3,7-9H2,1-2H3/t13-,16-/m0/s1
• InChI Key: GXIJLOWPICPBSR-BBRMVZONSA-N
• Popularity: 3 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: 2.40
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL255103

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7313	73.13%
Blood Brain Barrier	+	0.8080	80.80%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9572	95.72%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6697	66.97%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.8369	83.69%
CYP3A4 substrate	+	0.5354	53.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8678	86.78%
CYP2C9 inhibition	-	0.7610	76.10%
CYP2C19 inhibition	-	0.7201	72.01%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.8239	82.39%
CYP2C8 inhibition	-	0.9414	94.14%
CYP inhibitory promiscuity	-	0.7889	78.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4660	46.60%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.5821	58.21%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4428	44.28%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5805	58.05%
skin sensitisation	+	0.7198	71.98%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7040	70.40%
Acute Oral Toxicity (c)	III	0.7676	76.76%
Estrogen receptor binding	-	0.7412	74.12%
Androgen receptor binding	-	0.5850	58.50%
Thyroid receptor binding	-	0.7917	79.17%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8146	81.46%
PPAR gamma	+	0.5833	58.33%
Honey bee toxicity	-	0.8985	89.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.12%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.99%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.38%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.89%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.24%	85.30%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.45%	93.99%

Plants that contains it

• Cordia fragrantissima
• Cordia millenii

Cross-Links

• PubChem: 44448148
• LOTUS: LTS0264396
• wikiData: Q105023073