(1R,2E,5E,8S,9R)-8-hydroxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

Details

• Internal ID: 62e2cbf9-4d8a-4064-8bb0-9fd4c398780d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2E,5E,8S,9R)-8-hydroxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
• InChI: InChI=1S/C20H30O3/c1-14(2)7-5-9-16(4)20-18(13-22)17(12-21)10-6-8-15(3)11-19(20)23/h7-8,10,12-13,16,18-20,23H,5-6,9,11H2,1-4H3/b15-8+,17-10-/t16-,18-,19-,20+/m0/s1
• InChI Key: NGHFQFIGCIVZAK-JCNSCBRHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8963	89.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8081	80.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6751	67.51%
P-glycoprotein inhibitior	-	0.5883	58.83%
P-glycoprotein substrate	-	0.6912	69.12%
CYP3A4 substrate	+	0.5226	52.26%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.5842	58.42%
CYP2C9 inhibition	-	0.8114	81.14%
CYP2C19 inhibition	-	0.8332	83.32%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	-	0.7646	76.46%
CYP2C8 inhibition	-	0.9407	94.07%
CYP inhibitory promiscuity	-	0.8903	89.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.9833	98.33%
Skin irritation	+	0.5460	54.60%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.7678	76.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6932	69.32%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6332	63.32%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5993	59.93%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	-	0.6220	62.20%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5920	59.20%
Glucocorticoid receptor binding	-	0.6666	66.66%
Aromatase binding	-	0.7871	78.71%
PPAR gamma	-	0.5451	54.51%
Honey bee toxicity	-	0.9098	90.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.76%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.38%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.76%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	81.73%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21726357
• LOTUS: LTS0164942
• wikiData: Q105236443