Hypsiziprenol-A14

Details

• Internal ID: 5879800c-bb82-4741-8ec2-996a37a2da36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
• IUPAC Name: (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,11,15,19,23,27,31,35,39,43,47,51-dodecol
• InChI: InChI=1S/C70H136O12/c1-17-59(5,71)34-19-32-58(4)33-20-36-61(7,73)38-22-40-63(9,75)42-24-44-65(11,77)46-26-48-67(13,79)50-28-52-69(15,81)54-30-56-70(16,82)55-29-53-68(14,80)51-27-49-66(12,78)47-25-45-64(10,76)43-23-41-62(8,74)39-21-37-60(6,72)35-18-31-57(2)3/h17,31-32,71-82H,1,18-30,33-56H2,2-16H3/b58-32+
• InChI Key: VQYRCJJCNPRIPS-MHMNSPPKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₃₆O₁₂
• Molecular Weight: 1169.80 g/mol
• Exact Mass: 1169.00317977 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 11.60
• Atomic LogP (AlogP): 14.53
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 51

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	-	0.8451	84.51%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5316	53.16%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8755	87.55%
P-glycoprotein inhibitior	+	0.7136	71.36%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	+	0.5283	52.83%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.7511	75.11%
CYP3A4 inhibition	-	0.7651	76.51%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.7661	76.61%
CYP2C8 inhibition	-	0.8073	80.73%
CYP inhibitory promiscuity	-	0.8303	83.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7290	72.90%
Eye corrosion	-	0.9213	92.13%
Eye irritation	-	0.8841	88.41%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3755	37.55%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6924	69.24%
skin sensitisation	+	0.6894	68.94%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5558	55.58%
Acute Oral Toxicity (c)	III	0.7594	75.94%
Estrogen receptor binding	+	0.7316	73.16%
Androgen receptor binding	-	0.6051	60.51%
Thyroid receptor binding	+	0.5664	56.64%
Glucocorticoid receptor binding	+	0.6122	61.22%
Aromatase binding	+	0.5967	59.67%
PPAR gamma	+	0.6889	68.89%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9684	96.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.73%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.36%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.27%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.16%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.00%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101144081
• LOTUS: LTS0274358
• wikiData: Q77369712