Acremonol

Details

• Internal ID: 27b14f02-90b9-4ac6-a91f-65b03c3ea9fa
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,6S,9E,11S,14S)-11-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
• InChI: InChI=1S/C14H18O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-11,15H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-,11-/m0/s1
• InChI Key: GEKLGAVADGRICH-BTRGTPCNSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₆
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11033829 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 6
• 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	+	0.9646	96.46%
Caco-2	-	0.8133	81.33%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7016	70.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9356	93.56%
P-glycoprotein substrate	-	0.9120	91.20%
CYP3A4 substrate	-	0.5057	50.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8890	88.90%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9609	96.09%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.8704	87.04%
CYP2C8 inhibition	-	0.9694	96.94%
CYP inhibitory promiscuity	-	0.9950	99.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9103	91.03%
Eye irritation	-	0.9872	98.72%
Skin irritation	-	0.5207	52.07%
Skin corrosion	-	0.7420	74.20%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5653	56.53%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7711	77.11%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6598	65.98%
Acute Oral Toxicity (c)	III	0.5675	56.75%
Estrogen receptor binding	-	0.5959	59.59%
Androgen receptor binding	-	0.7667	76.67%
Thyroid receptor binding	-	0.8206	82.06%
Glucocorticoid receptor binding	-	0.4863	48.63%
Aromatase binding	-	0.6836	68.36%
PPAR gamma	-	0.7311	73.11%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7009	70.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.49%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.37%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.35%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.19%	93.04%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.60%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.00%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42643178
• LOTUS: LTS0024682
• wikiData: Q77422785