Petrotetraynol A

Details

• Internal ID: f87d1c29-be8e-4548-8417-264cd4bb3454
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4E,21Z,27Z,43Z)-3-hydroxyhexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayn-14-one
• SMILES (Canonical): C#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCCCC#CC(=O)C#CCCCCCCC=CC(C#C)O
• SMILES (Isomeric): C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#CC(=O)C#CCCCCCC/C=C/[C@@H](C#C)O
• InChI: InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39,42,45,47H,7-20,23-26,29-38H2/b6-5-,22-21-,28-27-,42-39+/t45-/m1/s1
• InChI Key: DMQUNPURHZALBF-NINRCSCSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈O₂
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.52193141 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 16.60
• Atomic LogP (AlogP): 12.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 31

Synonyms

• CHEMBL501303

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	-	0.8274	82.74%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4973	49.73%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8343	83.43%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9292	92.92%
P-glycoprotein inhibitior	+	0.7164	71.64%
P-glycoprotein substrate	-	0.8898	88.98%
CYP3A4 substrate	-	0.5315	53.15%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.9100	91.00%
CYP2C9 inhibition	-	0.7375	73.75%
CYP2C19 inhibition	-	0.8668	86.68%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7431	74.31%
CYP inhibitory promiscuity	-	0.7294	72.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	+	0.9703	97.03%
Eye irritation	-	0.8692	86.92%
Skin irritation	+	0.7375	73.75%
Skin corrosion	-	0.6204	62.04%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8029	80.29%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5662	56.62%
skin sensitisation	+	0.8177	81.77%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7649	76.49%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6653	66.53%
Acute Oral Toxicity (c)	III	0.5150	51.50%
Estrogen receptor binding	+	0.8053	80.53%
Androgen receptor binding	+	0.5902	59.02%
Thyroid receptor binding	+	0.5218	52.18%
Glucocorticoid receptor binding	+	0.5737	57.37%
Aromatase binding	+	0.6541	65.41%
PPAR gamma	+	0.5502	55.02%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.6747	67.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.28%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.09%	90.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	92.81%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.34%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.87%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10722942
• LOTUS: LTS0236750
• wikiData: Q104985283