Petrocortyne E

Details

• Internal ID: b937cb59-ed52-48f2-9482-0d54701690b9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,4E,14R,22E,27Z,43Z)-hexatetraconta-4,22,27,43-tetraen-1,12,15,45-tetrayne-3,14,21-triol
• SMILES (Canonical): C#CC=CCCCCCCCCCCCCCCC=CCCCC=CC(CCCCC#CC(C#CCCCCCCC=CC(C#C)O)O)O
• SMILES (Isomeric): C#C/C=C\CCCCCCCCCCCCCC/C=C\CCC/C=C/C(CCCCC#C[C@@H](C#CCCCCCC/C=C/[C@H](C#C)O)O)O
• InChI: InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-35-40-45(48)42-37-32-33-38-43-46(49)41-36-31-28-25-24-26-29-34-39-44(47)4-2/h1-2,5-6,21-22,34-35,39-40,44-49H,7-20,23-33,37,42H2/b6-5-,22-21-,39-34+,40-35+/t44-,45?,46+/m0/s1
• InChI Key: YDDFBFYVVQPBKW-IHCRENFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₃
• Molecular Weight: 671.00 g/mol
• Exact Mass: 670.53249609 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 14.20
• Atomic LogP (AlogP): 11.10
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 31

Synonyms

• CHEMBL455028

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9495	94.95%
Caco-2	-	0.8398	83.98%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7468	74.68%
OATP2B1 inhibitior	-	0.5727	57.27%
OATP1B1 inhibitior	+	0.8288	82.88%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9079	90.79%
P-glycoprotein inhibitior	+	0.6943	69.43%
P-glycoprotein substrate	-	0.7919	79.19%
CYP3A4 substrate	+	0.5367	53.67%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7375	73.75%
CYP3A4 inhibition	-	0.8738	87.38%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.6821	68.21%
CYP2C8 inhibition	+	0.4902	49.02%
CYP inhibitory promiscuity	-	0.7759	77.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6090	60.90%
Eye corrosion	+	0.6870	68.70%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.5533	55.33%
Skin corrosion	-	0.7455	74.55%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8470	84.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6037	60.37%
skin sensitisation	+	0.5783	57.83%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.9373	93.73%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7958	79.58%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	+	0.8068	80.68%
Androgen receptor binding	-	0.4896	48.96%
Thyroid receptor binding	+	0.5315	53.15%
Glucocorticoid receptor binding	+	0.5747	57.47%
Aromatase binding	+	0.6139	61.39%
PPAR gamma	+	0.6014	60.14%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5091	50.91%

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	97.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	93.43%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.33%	92.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.22%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.97%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.75%	94.75%
CHEMBL1781	P11387	DNA topoisomerase I	80.96%	97.00%
CHEMBL3401	O75469	Pregnane X receptor	80.29%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10604495
• LOTUS: LTS0193398
• wikiData: Q105346675