Dendrodolide A

Details

• Internal ID: aa90e883-e419-4a0c-8cf0-0fd2ee0aef57
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,5E,10S,12R)-4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
• InChI: InChI=1S/C13H20O5/c1-9-6-12(17-2)7-10(14)4-3-5-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/b5-3+/t9-,11-,12+/m1/s1
• InChI Key: FRGUXEKVISRIEL-FZIBGAOTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9680	96.80%
Caco-2	+	0.6918	69.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9372	93.72%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.8293	82.93%
CYP2C9 inhibition	-	0.9214	92.14%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	-	0.9289	92.89%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7871	78.71%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9256	92.56%
Eye irritation	+	0.5992	59.92%
Skin irritation	-	0.6716	67.16%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7730	77.30%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5502	55.02%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8104	81.04%
Acute Oral Toxicity (c)	III	0.4191	41.91%
Estrogen receptor binding	-	0.6813	68.13%
Androgen receptor binding	-	0.6364	63.64%
Thyroid receptor binding	-	0.6460	64.60%
Glucocorticoid receptor binding	+	0.5512	55.12%
Aromatase binding	-	0.7432	74.32%
PPAR gamma	-	0.7534	75.34%
Honey bee toxicity	-	0.8073	80.73%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7788	77.88%

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	92.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.24%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.51%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.32%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.79%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.04%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.01%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71814615
• LOTUS: LTS0050356
• wikiData: Q77520955