9-Acetyllisoobtusol

Details

• Internal ID: 18b76422-2028-4a96-a94f-815c46187cb0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: [(3S,4R,6R,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-yl] acetate
• InChI: InChI=1S/C17H25Br2ClO2/c1-10-8-12(22-11(2)21)14(18)15(3,4)17(10)7-6-16(5,19)13(20)9-17/h12-14H,1,6-9H2,2-5H3/t12-,13-,14-,16-,17+/m0/s1
• InChI Key: LCTBUAFKAFMZQT-CUINURIISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅Br₂ClO₂
• Molecular Weight: 456.60 g/mol
• Exact Mass: 455.98893 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL524821

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.5277	52.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7092	70.92%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.8642	86.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6939	69.39%
P-glycoprotein inhibitior	-	0.8055	80.55%
P-glycoprotein substrate	-	0.8422	84.22%
CYP3A4 substrate	+	0.6468	64.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.7118	71.18%
CYP2C9 inhibition	-	0.7160	71.60%
CYP2C19 inhibition	-	0.5522	55.22%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.8569	85.69%
CYP2C8 inhibition	-	0.6507	65.07%
CYP inhibitory promiscuity	-	0.8606	86.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7415	74.15%
Carcinogenicity (trinary)	Non-required	0.5057	50.57%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8860	88.60%
Skin irritation	-	0.5726	57.26%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4558	45.58%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5368	53.68%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7061	70.61%
Acute Oral Toxicity (c)	III	0.7539	75.39%
Estrogen receptor binding	+	0.5913	59.13%
Androgen receptor binding	-	0.5067	50.67%
Thyroid receptor binding	+	0.5400	54.00%
Glucocorticoid receptor binding	+	0.7991	79.91%
Aromatase binding	+	0.6029	60.29%
PPAR gamma	+	0.5477	54.77%
Honey bee toxicity	-	0.7016	70.16%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6445	64.45%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.62%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.59%	97.25%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.07%	97.53%
CHEMBL1951	P21397	Monoamine oxidase A	85.03%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.26%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21606563
• LOTUS: LTS0037152
• wikiData: Q105149970