(8-Hydroxy-5,5,8-trimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridecan-2-yl) acetate

Details

• Internal ID: 0e76c245-2f0a-4343-ada4-8db31d5007d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (8-hydroxy-5,5,8-trimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridecan-2-yl) acetate
• InChI: InChI=1S/C17H24O5/c1-9(18)22-12-10-5-14(2,3)6-11(10)15(4,20)17-7-16(12,17)8-21-13(17)19/h10-12,20H,5-8H2,1-4H3
• InChI Key: AHLNXJOTDASFJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 5
• 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	+	0.9702	97.02%
Caco-2	+	0.6751	67.51%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7256	72.56%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9362	93.62%
OATP1B3 inhibitior	+	0.8938	89.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8114	81.14%
BSEP inhibitior	-	0.6498	64.98%
P-glycoprotein inhibitior	-	0.8425	84.25%
P-glycoprotein substrate	-	0.8293	82.93%
CYP3A4 substrate	+	0.6087	60.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.7808	78.08%
CYP2C9 inhibition	-	0.5129	51.29%
CYP2C19 inhibition	-	0.6515	65.15%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.7674	76.74%
CYP2C8 inhibition	-	0.8044	80.44%
CYP inhibitory promiscuity	-	0.9019	90.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.7798	77.98%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4094	40.94%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6376	63.76%
skin sensitisation	-	0.8501	85.01%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.8178	81.78%
Acute Oral Toxicity (c)	III	0.3507	35.07%
Estrogen receptor binding	+	0.7561	75.61%
Androgen receptor binding	+	0.7226	72.26%
Thyroid receptor binding	+	0.5711	57.11%
Glucocorticoid receptor binding	-	0.5936	59.36%
Aromatase binding	-	0.5278	52.78%
PPAR gamma	+	0.5318	53.18%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.41%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.62%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.37%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.49%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.42%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.08%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	81.10%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162896350
• LOTUS: LTS0104025
• wikiData: Q103816115