Acetyltingitanol

Details

• Internal ID: d4a06830-363c-464f-aea5-c692b9fa3266
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C27H40O7/c1-10-17(6)24(29)33-20-12-16(5)13-21(34-25(30)18(7)11-2)26(9)22(32-19(8)28)14-27(31,15(3)4)23(20)26/h10-11,13,15,20-23,31H,12,14H2,1-9H3/b17-10+,18-11+
• InChI Key: QWOSCAXIEHBRPK-ODPUSEOTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₇
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.27740361 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 95263-53-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	-	0.5259	52.59%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6329	63.29%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.8875	88.75%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9104	91.04%
P-glycoprotein inhibitior	+	0.8292	82.92%
P-glycoprotein substrate	-	0.6243	62.43%
CYP3A4 substrate	+	0.6330	63.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9171	91.71%
CYP3A4 inhibition	-	0.8329	83.29%
CYP2C9 inhibition	-	0.7693	76.93%
CYP2C19 inhibition	-	0.7998	79.98%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.7125	71.25%
CYP2C8 inhibition	-	0.7959	79.59%
CYP inhibitory promiscuity	-	0.9566	95.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9123	91.23%
Skin irritation	+	0.5569	55.69%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5401	54.01%
Human Ether-a-go-go-Related Gene inhibition	+	0.7007	70.07%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.6241	62.41%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7387	73.87%
Acute Oral Toxicity (c)	II	0.4174	41.74%
Estrogen receptor binding	+	0.7639	76.39%
Androgen receptor binding	+	0.5743	57.43%
Thyroid receptor binding	+	0.5335	53.35%
Glucocorticoid receptor binding	+	0.7501	75.01%
Aromatase binding	+	0.5586	55.86%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.7320	73.20%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.56%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.07%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.29%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.04%	89.00%

Plants that contains it

• Ferula tingitana

Cross-Links

• PubChem: 5825382
• LOTUS: LTS0049581
• wikiData: Q105229314