Lentinellic acid

Details

• Internal ID: 207a1ef9-86fb-48d2-97b1-2fb6971633f1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (5R,6S,10R,11S)-5,8,8-trimethyl-3,13-dioxo-12-oxatetracyclo[9.4.0.02,5.06,10]pentadeca-1,14-diene-14-carboxylic acid
• InChI: InChI=1S/C18H20O5/c1-17(2)5-10-11(6-17)18(3)7-12(19)13(18)8-4-9(15(20)21)16(22)23-14(8)10/h4,10-11,14H,5-7H2,1-3H3,(H,20,21)/t10-,11+,14-,18-/m1/s1
• InChI Key: JMNIXMWRRYDXON-MSNRECKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• AKOS040747036

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.5504	55.04%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8240	82.40%
P-glycoprotein inhibitior	-	0.7327	73.27%
P-glycoprotein substrate	-	0.8158	81.58%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9122	91.22%
CYP3A4 inhibition	-	0.7313	73.13%
CYP2C9 inhibition	-	0.8758	87.58%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9661	96.61%
CYP1A2 inhibition	-	0.8295	82.95%
CYP2C8 inhibition	-	0.7219	72.19%
CYP inhibitory promiscuity	-	0.9510	95.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5217	52.17%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7911	79.11%
Skin irritation	+	0.5400	54.00%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6150	61.50%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6923	69.23%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4702	47.02%
Acute Oral Toxicity (c)	I	0.3561	35.61%
Estrogen receptor binding	-	0.6238	62.38%
Androgen receptor binding	+	0.5289	52.89%
Thyroid receptor binding	+	0.6131	61.31%
Glucocorticoid receptor binding	+	0.7954	79.54%
Aromatase binding	-	0.4917	49.17%
PPAR gamma	+	0.5545	55.45%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9940	99.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.79%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.84%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.73%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.81%	93.00%
CHEMBL2581	P07339	Cathepsin D	83.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.87%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.81%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588001
• LOTUS: LTS0206415
• wikiData: Q105131545