(1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one

Details

• Internal ID: ea6cf320-0ceb-4d77-8bcb-da983a27ad8a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
• InChI: InChI=1S/C14H20O4/c1-6-3-8-7(4-9(15)17-8)5-14(2)10(6)11-12(18-11)13(14)16/h6-8,10-13,16H,3-5H2,1-2H3/t6-,7+,8+,10-,11-,12-,13+,14+/m1/s1
• InChI Key: YXFABSNZCFIHIF-ZDYQJHCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9437	94.37%
Caco-2	+	0.5813	58.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6973	69.73%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9284	92.84%
P-glycoprotein substrate	-	0.8039	80.39%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.7093	70.93%
CYP2C9 inhibition	-	0.9163	91.63%
CYP2C19 inhibition	-	0.8634	86.34%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.7909	79.09%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9640	96.40%
Skin irritation	-	0.6668	66.68%
Skin corrosion	-	0.8789	87.89%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7965	79.65%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7901	79.01%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6252	62.52%
Acute Oral Toxicity (c)	III	0.4494	44.94%
Estrogen receptor binding	-	0.4945	49.45%
Androgen receptor binding	-	0.5695	56.95%
Thyroid receptor binding	-	0.5108	51.08%
Glucocorticoid receptor binding	+	0.5651	56.51%
Aromatase binding	+	0.5427	54.27%
PPAR gamma	-	0.6130	61.30%
Honey bee toxicity	-	0.8080	80.80%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8345	83.45%

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	92.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.70%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	88.64%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	88.01%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.61%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.46%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.50%	91.49%

Plants that contains it

• Helenium amarum

Cross-Links

• PubChem: 44566392
• NPASS: NPC212340