[(1S,3S,7R,9R,10S,11R,12R,14R)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-11-yl] acetate

Details

• Internal ID: b00d21c6-b5f0-43cc-8eb9-c2b2a56ddd72
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(1S,3S,7R,9R,10S,11R,12R,14R)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-11-yl] acetate
• InChI: InChI=1S/C17H24O7/c1-7-5-11-10(8(2)14(19)23-11)6-17(4)12(7)13(22-9(3)18)15(20)24-16(17)21/h7,10-13,15-16,20-21H,2,5-6H2,1,3-4H3/t7-,10+,11-,12-,13-,15-,16-,17+/m1/s1
• InChI Key: UHZQDLXCAMLMRQ-LOPQFKJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₇
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9176	91.76%
Caco-2	-	0.6189	61.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6786	67.86%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8428	84.28%
OATP1B3 inhibitior	+	0.8775	87.75%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8913	89.13%
P-glycoprotein inhibitior	-	0.7430	74.30%
P-glycoprotein substrate	-	0.7455	74.55%
CYP3A4 substrate	+	0.6707	67.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.6960	69.60%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.8637	86.37%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.8434	84.34%
CYP2C8 inhibition	-	0.7273	72.73%
CYP inhibitory promiscuity	-	0.9243	92.43%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9534	95.34%
Skin irritation	-	0.6209	62.09%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	+	0.6230	62.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.6453	64.53%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.7835	78.35%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6941	69.41%
Acute Oral Toxicity (c)	III	0.3228	32.28%
Estrogen receptor binding	+	0.6389	63.89%
Androgen receptor binding	+	0.5384	53.84%
Thyroid receptor binding	+	0.5181	51.81%
Glucocorticoid receptor binding	+	0.6203	62.03%
Aromatase binding	-	0.6153	61.53%
PPAR gamma	-	0.5477	54.77%
Honey bee toxicity	-	0.6353	63.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	95.60%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.66%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.12%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.83%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	83.91%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.95%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.75%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%

Plants that contains it

• Psilostrophe villosa

Cross-Links

• PubChem: 163036887
• LOTUS: LTS0198547
• wikiData: Q105273198