rac-cordiaquinol J

Details

• Internal ID: 768caad8-5ede-4e53-8ade-77b4b5ddf878
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 5,8a-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,5-triol
• SMILES (Canonical): CC12CCCC(C1CC3=C(C=CC(=C3C2)O)O)(C)O
• SMILES (Isomeric): CC12CCCC(C1CC3=C(C=CC(=C3C2)O)O)(C)O
• InChI: InChI=1S/C16H22O3/c1-15-6-3-7-16(2,19)14(15)8-10-11(9-15)13(18)5-4-12(10)17/h4-5,14,17-19H,3,6-9H2,1-2H3
• InChI Key: SIHKZQDGUPOURP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6913	69.13%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7922	79.22%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8990	89.90%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.6558	65.58%
CYP3A4 inhibition	-	0.7850	78.50%
CYP2C9 inhibition	-	0.9330	93.30%
CYP2C19 inhibition	-	0.9149	91.49%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	+	0.6785	67.85%
CYP2C8 inhibition	-	0.7561	75.61%
CYP inhibitory promiscuity	-	0.8837	88.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6611	66.11%
Carcinogenicity (trinary)	Non-required	0.5389	53.89%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8478	84.78%
Skin irritation	-	0.5840	58.40%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5961	59.61%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7983	79.83%
skin sensitisation	-	0.7655	76.55%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7647	76.47%
Acute Oral Toxicity (c)	III	0.8256	82.56%
Estrogen receptor binding	+	0.6188	61.88%
Androgen receptor binding	+	0.6146	61.46%
Thyroid receptor binding	+	0.6342	63.42%
Glucocorticoid receptor binding	+	0.7024	70.24%
Aromatase binding	-	0.7132	71.32%
PPAR gamma	+	0.7226	72.26%
Honey bee toxicity	-	0.9618	96.18%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9840	98.40%

Targets

Proven Targets:

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	98.61%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.91%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.60%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.10%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.81%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.34%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.62%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.83%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%

Plants that contains it

• Cordia fragrantissima

Cross-Links

• PubChem: 44448149
• LOTUS: LTS0255886
• wikiData: Q105253752