Petrocortyne A

Details

• Internal ID: 8c2eccf8-fad0-48c7-9959-b9aef5799428
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,4E,14R,21Z,27Z,43Z)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
• InChI: InChI=1S/C46H70O2/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/h1-2,5-6,21-22,27-28,39,42,45-48H,7-20,23-26,29-38H2/b6-5-,22-21-,28-27-,42-39+/t45-,46-/m0/s1
• InChI Key: JHDVAFXLNSEWLY-QGJIOMKESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₂
• Molecular Weight: 655.00 g/mol
• Exact Mass: 654.53758147 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 15.70
• Atomic LogP (AlogP): 12.13
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 31

Synonyms

• 201990-21-8
• (3R,4E,14R,21Z,27Z,43Z)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
• RefChem:172131
• 4,21,27,43-Hexatetracontatetraene-1,12,15,45-tetrayne-3,14-diol,(3R,4E,14R,21Z,27Z,43Z)-
• 4,21,27,43-Hexatetracontatetraene-1,12,15,45-tetrayne-3,14-diol, (R-(R*,R*-(4E,21Z,27Z,43Z)))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.8288	82.88%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8447	84.47%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9160	91.60%
P-glycoprotein inhibitior	+	0.6972	69.72%
P-glycoprotein substrate	-	0.8923	89.23%
CYP3A4 substrate	-	0.5311	53.11%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7375	73.75%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.7073	70.73%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.6135	61.35%
CYP2C8 inhibition	-	0.6245	62.45%
CYP inhibitory promiscuity	-	0.5258	52.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	+	0.9050	90.50%
Eye irritation	-	0.8740	87.40%
Skin irritation	+	0.6030	60.30%
Skin corrosion	-	0.5844	58.44%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8347	83.47%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5412	54.12%
skin sensitisation	+	0.7441	74.41%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7465	74.65%
Acute Oral Toxicity (c)	III	0.6172	61.72%
Estrogen receptor binding	+	0.8106	81.06%
Androgen receptor binding	+	0.5351	53.51%
Thyroid receptor binding	+	0.5436	54.36%
Glucocorticoid receptor binding	+	0.5587	55.87%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.8780	87.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.3910	39.10%

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	94.40%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	92.79%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	91.05%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.02%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6440336
• LOTUS: LTS0163470
• wikiData: Q105127907