(5R)-5-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]-2-(hydroxymethyl)cyclopentene-1-carbaldehyde

Details

• Internal ID: 092e4fe1-fd6b-42cb-9ecc-707160a808c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5R)-5-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]-2-(hydroxymethyl)cyclopentene-1-carbaldehyde
• InChI: InChI=1S/C20H30O3/c1-15(2)6-4-7-16(3)8-5-9-17(12-21)19-11-10-18(13-22)20(19)14-23/h6,8,12,14,17,19,22H,4-5,7,9-11,13H2,1-3H3/b16-8+/t17-,19-/m1/s1
• InChI Key: WAVKSZWSLLJMMI-YBFUFRCZSA-N
• Popularity: 0 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: 3.20
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.5155	51.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7085	70.85%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5181	51.81%
BSEP inhibitior	+	0.7993	79.93%
P-glycoprotein inhibitior	-	0.6954	69.54%
P-glycoprotein substrate	-	0.6208	62.08%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.7517	75.17%
CYP2C9 inhibition	-	0.6546	65.46%
CYP2C19 inhibition	-	0.8251	82.51%
CYP2D6 inhibition	-	0.8513	85.13%
CYP1A2 inhibition	-	0.7277	72.77%
CYP2C8 inhibition	-	0.9048	90.48%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7950	79.50%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	-	0.9362	93.62%
Eye irritation	-	0.9371	93.71%
Skin irritation	-	0.5995	59.95%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3647	36.47%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.5869	58.69%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5299	52.99%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4677	46.77%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	+	0.5745	57.45%
Androgen receptor binding	-	0.5605	56.05%
Thyroid receptor binding	+	0.6692	66.92%
Glucocorticoid receptor binding	+	0.6516	65.16%
Aromatase binding	-	0.6400	64.00%
PPAR gamma	+	0.7950	79.50%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.83%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.63%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.48%	92.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.76%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.23%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162916307
• LOTUS: LTS0243512
• wikiData: Q105300496