Dendrodolide M

Details

• Internal ID: 3ef4b894-6ba5-46b0-b6ba-90c77ef51832
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione
• SMILES (Canonical): CC1CC=CC(=O)CC(CC(CC(=O)O1)O)OC
• SMILES (Isomeric): C[C@@H]1CC=CC(=O)C[C@H](C[C@H](CC(=O)O1)O)OC
• InChI: InChI=1S/C13H20O5/c1-9-4-3-5-10(14)6-12(17-2)7-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/t9-,11-,12-/m1/s1
• InChI Key: HGAIDVLZTGTVNA-YUSALJHKSA-N
• Popularity: 1 reference 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: 0.50
• 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	+	0.6803	68.03%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9424	94.24%
P-glycoprotein inhibitior	-	0.9595	95.95%
P-glycoprotein substrate	-	0.7705	77.05%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8924	89.24%
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	-	0.9370	93.70%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7871	78.71%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9256	92.56%
Eye irritation	+	0.5721	57.21%
Skin irritation	-	0.6716	67.16%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6825	68.25%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5352	53.52%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.4191	41.91%
Estrogen receptor binding	-	0.7537	75.37%
Androgen receptor binding	-	0.6445	64.45%
Thyroid receptor binding	-	0.7157	71.57%
Glucocorticoid receptor binding	+	0.5687	56.87%
Aromatase binding	-	0.8160	81.60%
PPAR gamma	-	0.7586	75.86%
Honey bee toxicity	-	0.8689	86.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
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	93.76%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.67%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.19%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.35%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.26%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586435
• LOTUS: LTS0098917
• wikiData: Q77506469