(4S,6R,10S,12R)-4,10-dihydroxy-6,12-dipentyl-1,7-dioxacyclododecane-2,8-dione

Details

• Internal ID: d8da066e-7b17-40d3-9234-2c11f8f7f7ad
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,6R,10S,12R)-4,10-dihydroxy-6,12-dipentyl-1,7-dioxacyclododecane-2,8-dione
• InChI: InChI=1S/C20H36O6/c1-3-5-7-9-17-11-15(21)13-20(24)26-18(10-8-6-4-2)12-16(22)14-19(23)25-17/h15-18,21-22H,3-14H2,1-2H3/t15-,16-,17+,18+/m0/s1
• InChI Key: PENUWXDRGVMHGY-WNRNVDISSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₆
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9220	92.20%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7198	71.98%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7078	70.78%
P-glycoprotein inhibitior	-	0.6643	66.43%
P-glycoprotein substrate	-	0.7852	78.52%
CYP3A4 substrate	-	0.5964	59.64%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	+	0.6087	60.87%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.9807	98.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7323	73.23%
Eye corrosion	-	0.9570	95.70%
Eye irritation	+	0.5531	55.31%
Skin irritation	-	0.7034	70.34%
Skin corrosion	-	0.8740	87.40%
Ames mutagenesis	-	0.8778	87.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4563	45.63%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5406	54.06%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6119	61.19%
Acute Oral Toxicity (c)	III	0.6464	64.64%
Estrogen receptor binding	+	0.6062	60.62%
Androgen receptor binding	-	0.5947	59.47%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	-	0.5125	51.25%
Aromatase binding	-	0.5944	59.44%
PPAR gamma	+	0.5433	54.33%
Honey bee toxicity	-	0.9756	97.56%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6492	64.92%
Fish aquatic toxicity	+	0.8794	87.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	92.83%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.16%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	91.86%	98.03%
CHEMBL230	P35354	Cyclooxygenase-2	89.88%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.37%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.43%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.29%	100.00%

Plants that contains it

• Verbascum undulatum

Cross-Links

• PubChem: 10384667
• LOTUS: LTS0035453
• wikiData: Q105207207