Acetylcordiaquinol C

Details

• Internal ID: 4733c159-921f-4846-8ed6-04deef36299e
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: [(6R,7S)-4-acetyloxy-6-ethenyl-6-methyl-7-prop-1-en-2-yl-7,8-dihydro-5H-naphthalen-1-yl] acetate
• InChI: InChI=1S/C20H24O4/c1-7-20(6)11-16-15(10-17(20)12(2)3)18(23-13(4)21)8-9-19(16)24-14(5)22/h7-9,17H,1-2,10-11H2,3-6H3/t17-,20-/m0/s1
• InChI Key: SRGHBWCDQWJMPC-PXNSSMCTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL442439

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6304	63.04%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7631	76.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.8926	89.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6362	63.62%
P-glycoprotein inhibitior	-	0.5917	59.17%
P-glycoprotein substrate	-	0.7936	79.36%
CYP3A4 substrate	+	0.5572	55.72%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	+	0.7114	71.14%
CYP2C9 inhibition	-	0.5721	57.21%
CYP2C19 inhibition	+	0.5192	51.92%
CYP2D6 inhibition	-	0.9105	91.05%
CYP1A2 inhibition	+	0.6659	66.59%
CYP2C8 inhibition	-	0.7293	72.93%
CYP inhibitory promiscuity	-	0.5101	51.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8368	83.68%
Carcinogenicity (trinary)	Non-required	0.5425	54.25%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.6951	69.51%
Skin irritation	-	0.6708	67.08%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6718	67.18%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6347	63.47%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.8259	82.59%
Acute Oral Toxicity (c)	III	0.6482	64.82%
Estrogen receptor binding	+	0.5973	59.73%
Androgen receptor binding	+	0.6414	64.14%
Thyroid receptor binding	+	0.5599	55.99%
Glucocorticoid receptor binding	+	0.6655	66.55%
Aromatase binding	-	0.6049	60.49%
PPAR gamma	+	0.6708	67.08%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.34%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.34%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.54%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.75%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.53%	89.00%

Plants that contains it

• Cordia fragrantissima

Cross-Links

• PubChem: 24761028
• LOTUS: LTS0011318
• wikiData: Q105259075