Hypsiziprenol-AA8

Details

• Internal ID: 99038381-1c8a-43a2-aad6-71d5d7081a4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (6E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,10,11,15,19,23,27-heptol
• InChI: InChI=1S/C40H76O7/c1-11-35(5,42)22-13-19-33(4)20-21-34(41)40(10,47)31-17-30-39(9,46)29-16-28-38(8,45)27-15-26-37(7,44)25-14-24-36(6,43)23-12-18-32(2)3/h11,18-19,34,41-47H,1,12-17,20-31H2,2-10H3/b33-19+
• InChI Key: GMVKWWPANKQDGO-HNSNBQBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₆O₇
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.55910476 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.97
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9400	94.00%
Caco-2	-	0.8316	83.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5614	56.14%
OATP2B1 inhibitior	-	0.5685	56.85%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8679	86.79%
P-glycoprotein inhibitior	+	0.6708	67.08%
P-glycoprotein substrate	-	0.7285	72.85%
CYP3A4 substrate	+	0.5807	58.07%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.7856	78.56%
CYP2C9 inhibition	-	0.7946	79.46%
CYP2C19 inhibition	-	0.7661	76.61%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	-	0.7941	79.41%
CYP inhibitory promiscuity	-	0.9032	90.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.7429	74.29%
Eye corrosion	-	0.9416	94.16%
Eye irritation	-	0.8934	89.34%
Skin irritation	+	0.4943	49.43%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4017	40.17%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.6366	63.66%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8053	80.53%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5525	55.25%
Acute Oral Toxicity (c)	III	0.6579	65.79%
Estrogen receptor binding	+	0.7383	73.83%
Androgen receptor binding	-	0.5090	50.90%
Thyroid receptor binding	+	0.5661	56.61%
Glucocorticoid receptor binding	+	0.6079	60.79%
Aromatase binding	+	0.6252	62.52%
PPAR gamma	+	0.6467	64.67%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9621	96.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.10%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.97%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.88%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.49%	96.90%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.87%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.65%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.28%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.34%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.09%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.73%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.36%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583957
• LOTUS: LTS0028426
• wikiData: Q75069784