Bionectin F

Details

• Internal ID: 59698d40-6447-4f7f-aa7f-084e7752a13f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyprenols
• IUPAC Name: (2E,6E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-triene-1,11,15,19,23,27,31,35-octol
• InChI: InChI=1S/C50H96O8/c1-41(2)21-13-26-44(5,52)28-15-30-46(7,54)32-17-34-48(9,56)36-19-38-50(11,58)39-20-37-49(10,57)35-18-33-47(8,55)31-16-29-45(6,53)27-14-24-42(3)22-12-23-43(4)25-40-51/h21-22,25,51-58H,12-20,23-24,26-40H2,1-11H3/b42-22+,43-25+
• InChI Key: QUHFPDBHEKAJBA-OLSUZEMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₉₆O₈
• Molecular Weight: 825.30 g/mol
• Exact Mass: 824.71052002 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 10.85
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	-	0.8389	83.89%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6028	60.28%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6541	65.41%
BSEP inhibitior	+	0.8214	82.14%
P-glycoprotein inhibitior	+	0.6992	69.92%
P-glycoprotein substrate	-	0.8663	86.63%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.8168	81.68%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.6904	69.04%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.8497	84.97%
CYP2C8 inhibition	-	0.8482	84.82%
CYP inhibitory promiscuity	-	0.8193	81.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.7319	73.19%
Eye corrosion	-	0.9490	94.90%
Eye irritation	-	0.8848	88.48%
Skin irritation	-	0.6250	62.50%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4034	40.34%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.8733	87.33%
skin sensitisation	+	0.5909	59.09%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4825	48.25%
Acute Oral Toxicity (c)	III	0.6501	65.01%
Estrogen receptor binding	+	0.7439	74.39%
Androgen receptor binding	-	0.6289	62.89%
Thyroid receptor binding	+	0.5584	55.84%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	+	0.6214	62.14%
PPAR gamma	+	0.6946	69.46%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8529	85.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.42%	92.08%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.81%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.60%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.46%	97.29%
CHEMBL1977	P11473	Vitamin D receptor	83.37%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.19%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.55%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.48%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.10%	93.56%

Plants that contains it

• Pteronia paniculata

Cross-Links

• PubChem: 145720713
• LOTUS: LTS0044557
• wikiData: Q105107292