Dihydrophomopsolide B

Details

• Internal ID: 3457c189-a1a2-46dd-8024-fd416bd5b730
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [2-(3,4-dihydroxypentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+
• InChI Key: ZFVYHTGRRBKBJE-RUDMXATFSA-N
• Popularity: 1 reference 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: 1.30
• 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	+	0.6741	67.41%
Caco-2	-	0.7280	72.80%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8071	80.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8713	87.13%
P-glycoprotein inhibitior	-	0.9149	91.49%
P-glycoprotein substrate	-	0.8587	85.87%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8939	89.39%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.8968	89.68%
CYP2C19 inhibition	-	0.8366	83.66%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.9118	91.18%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	-	0.9540	95.40%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7321	73.21%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.6288	62.88%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4817	48.17%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5286	52.86%
skin sensitisation	-	0.8003	80.03%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4591	45.91%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	-	0.5753	57.53%
Androgen receptor binding	-	0.7609	76.09%
Thyroid receptor binding	-	0.5387	53.87%
Glucocorticoid receptor binding	-	0.7205	72.05%
Aromatase binding	-	0.7963	79.63%
PPAR gamma	-	0.7348	73.48%
Honey bee toxicity	-	0.8411	84.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7530	75.30%

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	95.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.46%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.58%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.20%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.03%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10108705
• LOTUS: LTS0227777
• wikiData: Q77518501