[(1S,2S,6R,7S,10S,12R,14S)-10-hydroxy-9-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-7-yl] acetate

Details

• Internal ID: 602a5538-5464-45ad-9a87-b2a1befa1cfe
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(1S,2S,6R,7S,10S,12R,14S)-10-hydroxy-9-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-7-yl] acetate
• InChI: InChI=1S/C16H18O6/c1-6-4-9(20-8(3)17)11-7(2)15(18)22-14(11)12-13-10(21-13)5-16(6,12)19/h4,9-14,19H,2,5H2,1,3H3/t9-,10+,11+,12+,13+,14-,16+/m0/s1
• InChI Key: GFAJBEJRPZDCKF-LIRPYQAWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 6
• 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	+	0.9805	98.05%
Caco-2	-	0.6012	60.12%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6044	60.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9331	93.31%
P-glycoprotein inhibitior	-	0.8610	86.10%
P-glycoprotein substrate	-	0.7831	78.31%
CYP3A4 substrate	+	0.6452	64.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	+	0.5767	57.67%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8851	88.51%
CYP2C8 inhibition	-	0.8005	80.05%
CYP inhibitory promiscuity	-	0.9421	94.21%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9525	95.25%
Carcinogenicity (trinary)	Non-required	0.5598	55.98%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.8767	87.67%
Skin irritation	-	0.5963	59.63%
Skin corrosion	-	0.8422	84.22%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7955	79.55%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.7575	75.75%
skin sensitisation	-	0.6663	66.63%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.8237	82.37%
Acute Oral Toxicity (c)	II	0.3470	34.70%
Estrogen receptor binding	+	0.6342	63.42%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5698	56.98%
Glucocorticoid receptor binding	+	0.5691	56.91%
Aromatase binding	-	0.5918	59.18%
PPAR gamma	+	0.5258	52.58%
Honey bee toxicity	-	0.7552	75.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9138	91.38%

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	94.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.51%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.27%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.19%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.97%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.12%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.10%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.87%	90.00%

Plants that contains it

• Artemisia suksdorfii

Cross-Links

• PubChem: 162927006
• LOTUS: LTS0247628
• wikiData: Q105007460