(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal

Details

• Internal ID: c9d301d4-150f-46cf-b470-014def66c9ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal
• InChI: InChI=1S/C30H50O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,22,27,29,31H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1
• InChI Key: GOEIPLPADMXEGG-SHHKXEFASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 8.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.5852	58.52%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5721	57.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.8435	84.35%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9861	98.61%
P-glycoprotein inhibitior	+	0.8614	86.14%
P-glycoprotein substrate	-	0.5386	53.86%
CYP3A4 substrate	+	0.6399	63.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.7270	72.70%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.8533	85.33%
CYP2C8 inhibition	-	0.5782	57.82%
CYP inhibitory promiscuity	-	0.8923	89.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6163	61.63%
Eye corrosion	-	0.9562	95.62%
Eye irritation	-	0.9479	94.79%
Skin irritation	-	0.6050	60.50%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9519	95.19%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6930	69.30%
skin sensitisation	+	0.7570	75.70%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5234	52.34%
Acute Oral Toxicity (c)	III	0.7593	75.93%
Estrogen receptor binding	+	0.7898	78.98%
Androgen receptor binding	+	0.5661	56.61%
Thyroid receptor binding	+	0.6661	66.61%
Glucocorticoid receptor binding	+	0.6735	67.35%
Aromatase binding	+	0.6851	68.51%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.8543	85.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9668	96.68%

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	94.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.82%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.46%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.05%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.85%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%

Plants that contains it

• Iris pseudacorus

Cross-Links

• PubChem: 162899258
• LOTUS: LTS0188226
• wikiData: Q105013766