(1S,3R,6R,7S,9S,10S,14S)-3,7,11,11,14-pentamethyl-12-oxatetracyclo[7.6.0.01,6.010,14]pentadecane-2,13,15-trione

Details

• Internal ID: cd9469f1-e5b4-4441-b133-b08cc2159923
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,3R,6R,7S,9S,10S,14S)-3,7,11,11,14-pentamethyl-12-oxatetracyclo[7.6.0.01,6.010,14]pentadecane-2,13,15-trione
• InChI: InChI=1S/C19H26O4/c1-9-6-7-11-10(2)8-12-13-17(3,4)23-16(22)18(13,5)15(21)19(11,12)14(9)20/h9-13H,6-8H2,1-5H3/t9-,10+,11-,12+,13-,18+,19+/m1/s1
• InChI Key: LUSIDMIZRMEVBC-IFEIQORVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• NSC-734920

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.7701	77.01%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6231	62.31%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9395	93.95%
P-glycoprotein inhibitior	-	0.6845	68.45%
P-glycoprotein substrate	-	0.7756	77.56%
CYP3A4 substrate	+	0.6303	63.03%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8325	83.25%
CYP3A4 inhibition	-	0.8741	87.41%
CYP2C9 inhibition	-	0.8368	83.68%
CYP2C19 inhibition	-	0.8535	85.35%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	-	0.7246	72.46%
CYP2C8 inhibition	-	0.8017	80.17%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6911	69.11%
Eye corrosion	-	0.9519	95.19%
Eye irritation	-	0.8724	87.24%
Skin irritation	-	0.5125	51.25%
Skin corrosion	-	0.6810	68.10%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7474	74.74%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7622	76.22%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6803	68.03%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.8287	82.87%
Androgen receptor binding	+	0.6662	66.62%
Thyroid receptor binding	+	0.6120	61.20%
Glucocorticoid receptor binding	+	0.6506	65.06%
Aromatase binding	+	0.5442	54.42%
PPAR gamma	-	0.6212	62.12%
Honey bee toxicity	-	0.8116	81.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	92.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.17%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.90%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.67%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.07%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.91%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.67%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.41%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10615518
• LOTUS: LTS0065198
• wikiData: Q105157609