Dendrodolide J

Details

• Internal ID: 9a865f54-6365-4c67-bab0-c3273089fb10
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododec-5-en-2-one
• SMILES (Canonical): CC1CCCC(CC=CC(CC(=O)O1)O)O
• SMILES (Isomeric): C[C@@H]1CCC[C@H](CC=C[C@H](CC(=O)O1)O)O
• InChI: InChI=1S/C12H20O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h3,7,9-11,13-14H,2,4-6,8H2,1H3/t9-,10-,11-/m1/s1
• InChI Key: CDVLBLMYCPJLOU-GMTAPVOTSA-N
• Popularity: 1 reference 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): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	+	0.6236	62.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	-	0.5225	52.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.6943	69.43%
CYP2C9 inhibition	-	0.9279	92.79%
CYP2C19 inhibition	-	0.8610	86.10%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	+	0.5785	57.85%
CYP2C8 inhibition	-	0.9640	96.40%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	-	0.9324	93.24%
Eye irritation	+	0.7163	71.63%
Skin irritation	+	0.5070	50.70%
Skin corrosion	-	0.8893	88.93%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7475	74.75%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6541	65.41%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5757	57.57%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8393	83.93%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	-	0.7783	77.83%
Androgen receptor binding	-	0.7474	74.74%
Thyroid receptor binding	-	0.6503	65.03%
Glucocorticoid receptor binding	-	0.5833	58.33%
Aromatase binding	-	0.8486	84.86%
PPAR gamma	-	0.7513	75.13%
Honey bee toxicity	-	0.9473	94.73%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8860	88.60%

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	93.00%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.80%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.78%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.13%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587911
• LOTUS: LTS0233035
• wikiData: Q104955237