Petroformyne 3

Details

• Internal ID: 4cb1b57c-71e9-4743-97c8-66092ee86321
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4E,12Z,20S,23E,27Z)-hexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayne-3,20-diol
• InChI: InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,34,37,39,42,45-48H,5-20,22,24,27-33,35-36,38H2/b25-21-,26-23-,37-34+,42-39+/t45-,46-/m1/s1
• InChI Key: DXFHRHATAZATAU-OMNUKTNVSA-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

• CHEMBL504437

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.8302	83.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8345	83.45%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8528	85.28%
P-glycoprotein inhibitior	+	0.6957	69.57%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	+	0.5435	54.35%
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	-	0.5613	56.13%
CYP inhibitory promiscuity	-	0.5258	52.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	+	0.9050	90.50%
Eye irritation	-	0.8683	86.83%
Skin irritation	+	0.6030	60.30%
Skin corrosion	-	0.5844	58.44%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7931	79.31%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	+	0.7441	74.41%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6936	69.36%
Acute Oral Toxicity (c)	III	0.6172	61.72%
Estrogen receptor binding	+	0.7433	74.33%
Androgen receptor binding	-	0.5775	57.75%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	-	0.4667	46.67%
Aromatase binding	+	0.5943	59.43%
PPAR gamma	+	0.5783	57.83%
Honey bee toxicity	-	0.7949	79.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
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
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	92.46%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.12%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	85.04%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44567090
• LOTUS: LTS0172057
• wikiData: Q104667095