Phomopsolidone B

Details

• Internal ID: cfaf121e-c05a-4a81-995b-6915181b9f57
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(E,4S,5S)-4,5-dihydroxy-1-(5-oxooxolan-2-yl)hex-2-enyl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11-,12?,13?/m0/s1
• InChI Key: KDJQJYVWRNNMAM-AYRSGXSMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8876	88.76%
Caco-2	-	0.6623	66.23%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7904	79.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7662	76.62%
P-glycoprotein inhibitior	-	0.8845	88.45%
P-glycoprotein substrate	-	0.8673	86.73%
CYP3A4 substrate	+	0.5426	54.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.7685	76.85%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.7398	73.98%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.9137	91.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5579	55.79%
Eye corrosion	-	0.9097	90.97%
Eye irritation	-	0.9670	96.70%
Skin irritation	-	0.7342	73.42%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6590	65.90%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6387	63.87%
skin sensitisation	-	0.8005	80.05%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6808	68.08%
Acute Oral Toxicity (c)	III	0.4948	49.48%
Estrogen receptor binding	-	0.6510	65.10%
Androgen receptor binding	-	0.7621	76.21%
Thyroid receptor binding	-	0.5849	58.49%
Glucocorticoid receptor binding	-	0.6889	68.89%
Aromatase binding	-	0.7938	79.38%
PPAR gamma	-	0.7534	75.34%
Honey bee toxicity	-	0.8303	83.03%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4363	43.63%

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	93.44%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.54%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.42%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.81%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.24%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.14%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101876423
• LOTUS: LTS0036471
• wikiData: Q77492909