Lindenenone

Details

• Internal ID: b87f695f-428c-486b-88c8-b096766d29b6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
• InChI: InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3/t9-,10-,15+/m1/s1
• InChI Key: JWUZQAFWZLAXJS-FCHSOHFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• RefChem:153506
• 26379-19-1
• CHEBI:81078
• C17424
• Q27155035

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7298	72.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4749	47.49%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5724	57.24%
P-glycoprotein inhibitior	-	0.8796	87.96%
P-glycoprotein substrate	-	0.8640	86.40%
CYP3A4 substrate	+	0.5810	58.10%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.7289	72.89%
CYP2C9 inhibition	-	0.6824	68.24%
CYP2C19 inhibition	+	0.6817	68.17%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	+	0.5845	58.45%
CYP2C8 inhibition	-	0.6494	64.94%
CYP inhibitory promiscuity	+	0.5842	58.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4437	44.37%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8074	80.74%
Skin irritation	-	0.6591	65.91%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5602	56.02%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	-	0.5498	54.98%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4570	45.70%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	-	0.5379	53.79%
Androgen receptor binding	+	0.6387	63.87%
Thyroid receptor binding	-	0.6534	65.34%
Glucocorticoid receptor binding	-	0.5517	55.17%
Aromatase binding	-	0.5525	55.25%
PPAR gamma	+	0.7365	73.65%
Honey bee toxicity	-	0.8009	80.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.38%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.80%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.70%	95.34%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.12%	95.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.50%	91.38%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.56%	96.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.49%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	80.47%	95.38%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 46173904
• NPASS: NPC66595
• LOTUS: LTS0264692
• wikiData: Q27155035