Pestalotiopsol B

Details

• Internal ID: a353849b-2fca-4c11-8387-dd39de8f8355
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol
• InChI: InChI=1S/C11H18O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-7,10-14H,8H2,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1
• InChI Key: QPHIDXVWDBPNIM-DPCQOWFFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8261	82.61%
Caco-2	+	0.4928	49.28%
Blood Brain Barrier	+	0.5399	53.99%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6155	61.55%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.9068	90.68%
P-glycoprotein inhibitior	-	0.9650	96.50%
P-glycoprotein substrate	-	0.9090	90.90%
CYP3A4 substrate	-	0.6117	61.17%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.8663	86.63%
CYP2C9 inhibition	-	0.7351	73.51%
CYP2C19 inhibition	-	0.8335	83.35%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	-	0.7405	74.05%
CYP2C8 inhibition	-	0.9692	96.92%
CYP inhibitory promiscuity	-	0.7424	74.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7623	76.23%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.9369	93.69%
Eye irritation	-	0.9333	93.33%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.8758	87.58%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8061	80.61%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.4985	49.85%
Estrogen receptor binding	-	0.8193	81.93%
Androgen receptor binding	-	0.9006	90.06%
Thyroid receptor binding	-	0.5619	56.19%
Glucocorticoid receptor binding	-	0.5205	52.05%
Aromatase binding	-	0.8449	84.49%
PPAR gamma	-	0.8068	80.68%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.7252	72.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	86.45%	87.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.77%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.16%	97.29%

Plants that contains it

• Taxus brevifolia

Cross-Links

• PubChem: 139583527
• LOTUS: LTS0057189
• wikiData: Q75063554