2,6-Dihydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-4-en-14-one

Details

• Internal ID: 54e075d4-31f6-417e-a37e-2a193344c57f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2,6-dihydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-4-en-14-one
• InChI: InChI=1S/C20H30O5/c1-12-7-5-8-19(3,22)9-6-10-20(4,23)15-11-14-13(2)18(21)25-17(14)16(12)24-15/h6,9,12,14-17,22-23H,2,5,7-8,10-11H2,1,3-4H3
• InChI Key: DQMMTKAFNYYCIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 5
• 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	+	0.9723	97.23%
Caco-2	+	0.6664	66.64%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7403	74.03%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.8629	86.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.6995	69.95%
P-glycoprotein inhibitior	-	0.7238	72.38%
P-glycoprotein substrate	-	0.7260	72.60%
CYP3A4 substrate	+	0.6587	65.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.8148	81.48%
CYP2C9 inhibition	-	0.9236	92.36%
CYP2C19 inhibition	-	0.8957	89.57%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.7040	70.40%
CYP2C8 inhibition	-	0.6687	66.87%
CYP inhibitory promiscuity	-	0.9575	95.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5503	55.03%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9171	91.71%
Skin irritation	+	0.6534	65.34%
Skin corrosion	-	0.9008	90.08%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4009	40.09%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6211	62.11%
skin sensitisation	-	0.7915	79.15%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7054	70.54%
Acute Oral Toxicity (c)	III	0.5036	50.36%
Estrogen receptor binding	+	0.8315	83.15%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6986	69.86%
Glucocorticoid receptor binding	+	0.7748	77.48%
Aromatase binding	+	0.5628	56.28%
PPAR gamma	+	0.5637	56.37%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9759	97.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.98%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.50%	99.29%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.40%	86.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.12%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73103283
• LOTUS: LTS0052058
• wikiData: Q104987029