[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate

Details

• Internal ID: 9c8b71b7-d104-433a-9e33-8519edecb665
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
• InChI: InChI=1S/C17H26O6/c1-9(2)13-11(21-10(3)19)7-17(8-18)12(22-17)5-6-16(4)15(23-16)14(13)20/h8-9,11-15,20H,5-7H2,1-4H3/t11-,12-,13+,14+,15+,16-,17-/m1/s1
• InChI Key: VOWGEZVKTJIMKD-BEPHGODMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₆
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17293854 g/mol
• Topological Polar Surface Area (TPSA): 88.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8947	89.47%
Caco-2	-	0.6049	60.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7488	74.88%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7741	77.41%
P-glycoprotein substrate	-	0.6864	68.64%
CYP3A4 substrate	+	0.6729	67.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.7055	70.55%
CYP2C9 inhibition	-	0.8132	81.32%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.6185	61.85%
CYP2C8 inhibition	-	0.7655	76.55%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.9846	98.46%
Skin irritation	-	0.5816	58.16%
Skin corrosion	-	0.8975	89.75%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6406	64.06%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5433	54.33%
skin sensitisation	-	0.7699	76.99%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5339	53.39%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5401	54.01%
Acute Oral Toxicity (c)	III	0.5388	53.88%
Estrogen receptor binding	+	0.8169	81.69%
Androgen receptor binding	+	0.5338	53.38%
Thyroid receptor binding	+	0.6509	65.09%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	-	0.5440	54.40%
PPAR gamma	+	0.5661	56.61%
Honey bee toxicity	-	0.6796	67.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9236	92.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.96%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.49%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.20%	97.47%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.72%	85.31%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.38%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.21%	97.14%
CHEMBL204	P00734	Thrombin	85.95%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.22%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.20%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.09%	92.62%
CHEMBL4302	P08183	P-glycoprotein 1	83.22%	92.98%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.08%	97.53%
CHEMBL259	P32245	Melanocortin receptor 4	82.97%	95.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.13%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.80%	97.28%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.63%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.92%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.67%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.23%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Pulicaria canariensis

Cross-Links

• PubChem: 102397902
• LOTUS: LTS0009787
• wikiData: Q105290478