Dendrodolide L

Details

• Internal ID: ae2f27b9-353c-478c-ba1c-9dcaa86172eb
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: trans-(4R,12R)-4-hydroxy-12-methyl-oxacyclododecane-2,8-dione
• InChI: InChI=1S/C12H20O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h9,11,14H,2-8H2,1H3/t9-,11-/m1/s1
• InChI Key: UGSHFXUEHSFCBA-MWLCHTKSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 1422433-78-0
• (4R,12R)-4-hydroxy-12-methyl-oxacyclododecane-2,8-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9587	95.87%
Caco-2	+	0.7728	77.28%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7461	74.61%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.9520	95.20%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	-	0.9167	91.67%
CYP3A4 substrate	-	0.5773	57.73%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.8153	81.53%
CYP2C9 inhibition	-	0.9272	92.72%
CYP2C19 inhibition	-	0.9040	90.40%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.6538	65.38%
CYP2C8 inhibition	-	0.9670	96.70%
CYP inhibitory promiscuity	-	0.9955	99.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7115	71.15%
Eye corrosion	-	0.8678	86.78%
Eye irritation	+	0.9051	90.51%
Skin irritation	+	0.5374	53.74%
Skin corrosion	-	0.7638	76.38%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6665	66.65%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7916	79.16%
skin sensitisation	-	0.9156	91.56%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5684	56.84%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6565	65.65%
Acute Oral Toxicity (c)	III	0.6472	64.72%
Estrogen receptor binding	-	0.8023	80.23%
Androgen receptor binding	-	0.8367	83.67%
Thyroid receptor binding	-	0.6089	60.89%
Glucocorticoid receptor binding	-	0.7027	70.27%
Aromatase binding	-	0.8965	89.65%
PPAR gamma	-	0.8495	84.95%
Honey bee toxicity	-	0.9600	96.00%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8180	81.80%

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	93.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.40%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.13%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.62%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.06%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.58%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72163146
• LOTUS: LTS0165661
• wikiData: Q105272554