cordiaquinol C

Details

• Internal ID: 34273bc3-d685-4023-acf9-0501b136d8a2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (6S,7R)-7-ethenyl-7-methyl-6-prop-1-en-2-yl-4,5,6,8-tetrahydro-1H-naphthalene-1,4-diol
• InChI: InChI=1S/C16H22O2/c1-5-16(4)9-12-11(8-13(16)10(2)3)14(17)6-7-15(12)18/h5-7,13-15,17-18H,1-2,8-9H2,3-4H3/t13-,14?,15?,16-/m0/s1
• InChI Key: SQXTYAWGCAPKAP-LBDPXKHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL257133

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.6706	67.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5102	51.02%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.8131	81.31%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7147	71.47%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6779	67.79%
CYP2C19 inhibition	-	0.5266	52.66%
CYP2D6 inhibition	-	0.8458	84.58%
CYP1A2 inhibition	-	0.6033	60.33%
CYP2C8 inhibition	-	0.9347	93.47%
CYP inhibitory promiscuity	+	0.5360	53.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8872	88.72%
Skin irritation	-	0.6071	60.71%
Skin corrosion	-	0.8985	89.85%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6497	64.97%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7810	78.10%
Acute Oral Toxicity (c)	III	0.7077	70.77%
Estrogen receptor binding	-	0.7860	78.60%
Androgen receptor binding	-	0.6128	61.28%
Thyroid receptor binding	+	0.5645	56.45%
Glucocorticoid receptor binding	-	0.4719	47.19%
Aromatase binding	-	0.7853	78.53%
PPAR gamma	-	0.5469	54.69%
Honey bee toxicity	-	0.7825	78.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	95.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.35%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	87.00%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.43%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	82.07%	90.17%

Plants that contains it

• Cordia fragrantissima
• Cordia globifera

Cross-Links

• PubChem: 44448124
• LOTUS: LTS0238529
• wikiData: Q105258754