[(1S,5S,6Z,8S,9S,12R)-6,8,9-trimethyl-4-oxo-13-oxatricyclo[6.5.0.01,12]tridec-6-en-5-yl] hydrogen carbonate

Details

• Internal ID: 157c30ef-d935-45f5-95a3-6ae8fe098c99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,5S,6Z,8S,9S,12R)-6,8,9-trimethyl-4-oxo-13-oxatricyclo[6.5.0.01,12]tridec-6-en-5-yl] hydrogen carbonate
• InChI: InChI=1S/C16H22O5/c1-9-8-15(3)10(2)4-5-12-16(15,21-12)7-6-11(17)13(9)20-14(18)19/h8,10,12-13H,4-7H2,1-3H3,(H,18,19)/b9-8-/t10-,12+,13-,15+,16+/m0/s1
• InChI Key: ZTDAXDJMADMJGU-YUPMNWRTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 4
• 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	+	0.9801	98.01%
Caco-2	+	0.5427	54.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7203	72.03%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7521	75.21%
BSEP inhibitior	-	0.8181	81.81%
P-glycoprotein inhibitior	-	0.8312	83.12%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	+	0.6259	62.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7973	79.73%
CYP3A4 inhibition	-	0.7614	76.14%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.7963	79.63%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.5480	54.80%
CYP2C8 inhibition	-	0.7728	77.28%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.6459	64.59%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.5812	58.12%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5158	51.58%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.7061	70.61%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7059	70.59%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5066	50.66%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	-	0.5112	51.12%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6942	69.42%
Aromatase binding	+	0.6040	60.40%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.9086	90.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	94.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.81%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.83%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.17%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.94%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL5028	O14672	ADAM10	83.39%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.48%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.19%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915072
• LOTUS: LTS0047654
• wikiData: Q105382856