Dideoxypetrosynol F

Details

• Internal ID: 359fd945-cb8d-4b27-8d0c-897299092963
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol
• InChI: InChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,9,11,26,28-32H,7-8,13-25,27H2/b6-5+,11-9+,28-26+/t29-,30-/m1/s1
• InChI Key: OFTQYCLFGNLQKE-LPYHVOQHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₂
• Molecular Weight: 436.70 g/mol
• Exact Mass: 436.334130642 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 6.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• CHEMBL503769

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	-	0.7968	79.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6173	61.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8127	81.27%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9060	90.60%
P-glycoprotein inhibitior	+	0.6329	63.29%
P-glycoprotein substrate	-	0.7771	77.71%
CYP3A4 substrate	+	0.5221	52.21%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.7059	70.59%
CYP3A4 inhibition	-	0.9011	90.11%
CYP2C9 inhibition	-	0.7553	75.53%
CYP2C19 inhibition	-	0.8814	88.14%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	+	0.5092	50.92%
CYP2C8 inhibition	-	0.6124	61.24%
CYP inhibitory promiscuity	-	0.7158	71.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5888	58.88%
Eye corrosion	+	0.7789	77.89%
Eye irritation	-	0.8504	85.04%
Skin irritation	+	0.5534	55.34%
Skin corrosion	-	0.6988	69.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8341	83.41%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	+	0.7615	76.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9337	93.37%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7484	74.84%
Acute Oral Toxicity (c)	III	0.5089	50.89%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	-	0.6808	68.08%
Thyroid receptor binding	+	0.6402	64.02%
Glucocorticoid receptor binding	-	0.5101	51.01%
Aromatase binding	+	0.6234	62.34%
PPAR gamma	+	0.6094	60.94%
Honey bee toxicity	-	0.8783	87.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.6215	62.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	93.94%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.11%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.14%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.92%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	86.76%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.39%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.26%	91.11%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	81.20%	90.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.89%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44558968
• LOTUS: LTS0113218
• wikiData: Q105191391