Dendrodolide E

Details

• Internal ID: 114648bf-c82f-46cc-b60e-991cfdf46c74
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
• InChI: InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3?/t9-,11-/m1/s1
• InChI Key: BKNQGBKAJUUPBQ-YOLRSUFQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9592	95.92%
Caco-2	+	0.5849	58.49%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6239	62.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9595	95.95%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.8832	88.32%
CYP3A4 substrate	+	0.5103	51.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8771	87.71%
CYP2C9 inhibition	-	0.9279	92.79%
CYP2C19 inhibition	-	0.9326	93.26%
CYP2D6 inhibition	-	0.9614	96.14%
CYP1A2 inhibition	-	0.8482	84.82%
CYP2C8 inhibition	-	0.9793	97.93%
CYP inhibitory promiscuity	-	0.9883	98.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6015	60.15%
Eye corrosion	-	0.8272	82.72%
Eye irritation	+	0.9064	90.64%
Skin irritation	+	0.5194	51.94%
Skin corrosion	-	0.7195	71.95%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7222	72.22%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6990	69.90%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6981	69.81%
Acute Oral Toxicity (c)	III	0.4801	48.01%
Estrogen receptor binding	-	0.8471	84.71%
Androgen receptor binding	-	0.7403	74.03%
Thyroid receptor binding	-	0.8220	82.20%
Glucocorticoid receptor binding	-	0.5720	57.20%
Aromatase binding	-	0.8673	86.73%
PPAR gamma	-	0.8453	84.53%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7159	71.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.33%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.50%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.06%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.29%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587780
• LOTUS: LTS0213268
• wikiData: Q77573870