CID 11310070

Details

• Internal ID: fa2565cf-e36f-4fd8-8fc9-23effb739a27
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (4R,7R,9S,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
• InChI: InChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11-/m0/s1
• InChI Key: SOIISBQQYAGDKM-QJSROADHSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 133613-71-5
• CHEMBL3823609
• SCHEMBL17081865
• NSC771565
• AKOS006309836
• NSC-771565
• HY-125170
• CS-0089754
• (4S,5aR,7aR,7bS)-5,5a,6,7,7a,7b-Hexahydro-7b-hydroxy-4-methylindeno[1,7-bc]furan-2(4H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6470	64.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6950	69.50%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9634	96.34%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.8029	80.29%
CYP3A4 substrate	+	0.5607	56.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.8462	84.62%
CYP2C19 inhibition	-	0.6958	69.58%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	+	0.5634	56.34%
CYP2C8 inhibition	-	0.9668	96.68%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4117	41.17%
Eye corrosion	-	0.9413	94.13%
Eye irritation	-	0.8086	80.86%
Skin irritation	-	0.5437	54.37%
Skin corrosion	-	0.9129	91.29%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7142	71.42%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7824	78.24%
skin sensitisation	-	0.7347	73.47%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4838	48.38%
Acute Oral Toxicity (c)	III	0.4974	49.74%
Estrogen receptor binding	+	0.5276	52.76%
Androgen receptor binding	-	0.7953	79.53%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	-	0.7620	76.20%
Aromatase binding	-	0.7838	78.38%
PPAR gamma	-	0.6800	68.00%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9184	91.84%

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	94.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.97%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.41%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.16%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11310070
• LOTUS: LTS0005312
• wikiData: Q104393245