Dactylolide

Details

• Internal ID: bf1407f8-0908-416f-8de4-dfe50259acf8
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2E,8Z,10Z,14Z,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
• InChI: InChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5-,9-4-,16-6-,18-13+/t20-,21-,22?/m1/s1
• InChI Key: JSRXONXXGPZPDD-DFBQVSFTSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₅
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.19367399 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9560	95.60%
Caco-2	-	0.6810	68.10%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7053	70.53%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8586	85.86%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8790	87.90%
P-glycoprotein inhibitior	+	0.6030	60.30%
P-glycoprotein substrate	-	0.7790	77.90%
CYP3A4 substrate	+	0.6232	62.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.8250	82.50%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.8765	87.65%
CYP2C8 inhibition	-	0.6134	61.34%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8342	83.42%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	-	0.9247	92.47%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.5957	59.57%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3989	39.89%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.6091	60.91%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	-	0.5206	52.06%
Androgen receptor binding	-	0.6458	64.58%
Thyroid receptor binding	-	0.5812	58.12%
Glucocorticoid receptor binding	+	0.7971	79.71%
Aromatase binding	+	0.5560	55.60%
PPAR gamma	-	0.4856	48.56%
Honey bee toxicity	-	0.7554	75.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9210	92.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.81%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.03%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.63%	86.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.28%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.72%	94.80%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.90%	96.77%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.34%	82.38%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.63%	87.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.54%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%
CHEMBL1871	P10275	Androgen Receptor	80.16%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101094784
• LOTUS: LTS0000436
• wikiData: Q104664568