Hypsiziprenol-C9

Details

• Internal ID: dbefb66d-05cd-4109-a2ec-8c2770eedd35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
• IUPAC Name: (6E,10E,14E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
• SMILES (Canonical): CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C)O)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)/C)O)O)O)O)C
• InChI: InChI=1S/C45H82O5/c1-12-41(7,46)28-16-26-39(5)24-13-22-38(4)23-14-25-40(6)27-17-30-43(9,48)32-19-34-45(11,50)36-20-35-44(10,49)33-18-31-42(8,47)29-15-21-37(2)3/h12,21-22,25-26,46-50H,1,13-20,23-24,27-36H2,2-11H3/b38-22+,39-26+,40-25+
• InChI Key: GPDSPOXDCDDXJY-KVWZZRTCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₂O₅
• Molecular Weight: 703.10 g/mol
• Exact Mass: 702.61622571 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 11.53
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 29

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	-	0.8304	83.04%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5316	53.16%
OATP2B1 inhibitior	-	0.5704	57.04%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8796	87.96%
P-glycoprotein inhibitior	+	0.7038	70.38%
P-glycoprotein substrate	-	0.8515	85.15%
CYP3A4 substrate	+	0.5477	54.77%
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	-	0.7711	77.11%
CYP inhibitory promiscuity	-	0.8303	83.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7290	72.90%
Eye corrosion	-	0.9213	92.13%
Eye irritation	-	0.8839	88.39%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4674	46.74%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6924	69.24%
skin sensitisation	+	0.6894	68.94%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4553	45.53%
Acute Oral Toxicity (c)	III	0.7594	75.94%
Estrogen receptor binding	+	0.7366	73.66%
Androgen receptor binding	-	0.5365	53.65%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	+	0.6124	61.24%
Aromatase binding	+	0.5911	59.11%
PPAR gamma	+	0.6968	69.68%
Honey bee toxicity	-	0.8153	81.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
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	96.37%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.28%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.62%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.12%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.40%	90.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.15%	96.90%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.92%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11578467
• LOTUS: LTS0118916
• wikiData: Q105014780