CID 139586794

Details

• Internal ID: 123803c8-5329-4322-ba15-31b8a4ecaf69
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 9-hydroxy-3-(hydroxymethyl)-5-methoxy-7-methyl-2-(2-methylprop-2-enyl)cyclonona-3,6-dien-1-one
• InChI: InChI=1S/C16H24O4/c1-10(2)5-14-12(9-17)8-13(20-4)6-11(3)7-15(18)16(14)19/h6,8,13-15,17-18H,1,5,7,9H2,2-4H3
• InChI Key: DQOGXWZWFMMBQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	+	0.6593	65.93%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7875	78.75%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9369	93.69%
P-glycoprotein inhibitior	-	0.9169	91.69%
P-glycoprotein substrate	-	0.6791	67.91%
CYP3A4 substrate	+	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8061	80.61%
CYP3A4 inhibition	-	0.5094	50.94%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.7796	77.96%
CYP2D6 inhibition	-	0.8677	86.77%
CYP1A2 inhibition	-	0.8011	80.11%
CYP2C8 inhibition	-	0.8586	85.86%
CYP inhibitory promiscuity	-	0.9113	91.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8544	85.44%
Carcinogenicity (trinary)	Non-required	0.7701	77.01%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.7414	74.14%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5688	56.88%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5400	54.00%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.5937	59.37%
Estrogen receptor binding	-	0.7838	78.38%
Androgen receptor binding	-	0.5241	52.41%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	+	0.5862	58.62%
Aromatase binding	-	0.6712	67.12%
PPAR gamma	-	0.6620	66.20%
Honey bee toxicity	-	0.7909	79.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8731	87.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.79%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.58%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.74%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586794
• LOTUS: LTS0024883
• wikiData: Q77514620