Lentinoid C

Details

• Internal ID: 6fb7fd5a-3c2a-48e4-b2d1-c2d630a3b456
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: [(1S,2R,5S,6S)-2,5,6-trihydroxy-4-(3-hydroxy-3-methylbut-1-enyl)cyclohex-3-en-1-yl] 2-(hydroxymethyl)prop-2-enoate
• InChI: InChI=1S/C15H22O7/c1-8(7-16)14(20)22-13-10(17)6-9(11(18)12(13)19)4-5-15(2,3)21/h4-6,10-13,16-19,21H,1,7H2,2-3H3/t10-,11+,12+,13+/m1/s1
• InChI Key: NBZUDMBUVXXWMW-VOAKCMCISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₇
• Molecular Weight: 314.33 g/mol
• Exact Mass: 314.13655304 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.20
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8547	85.47%
Caco-2	-	0.7728	77.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8471	84.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.7974	79.74%
P-glycoprotein inhibitior	-	0.8675	86.75%
P-glycoprotein substrate	-	0.7424	74.24%
CYP3A4 substrate	+	0.5823	58.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8644	86.44%
CYP3A4 inhibition	-	0.8910	89.10%
CYP2C9 inhibition	-	0.7388	73.88%
CYP2C19 inhibition	-	0.8325	83.25%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.7942	79.42%
CYP2C8 inhibition	-	0.8268	82.68%
CYP inhibitory promiscuity	-	0.8571	85.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7623	76.23%
Carcinogenicity (trinary)	Non-required	0.7241	72.41%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.8302	83.02%
Skin irritation	-	0.7061	70.61%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7603	76.03%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5365	53.65%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5703	57.03%
Acute Oral Toxicity (c)	III	0.5584	55.84%
Estrogen receptor binding	+	0.6843	68.43%
Androgen receptor binding	-	0.7981	79.81%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	+	0.6175	61.75%
Aromatase binding	-	0.5485	54.85%
PPAR gamma	-	0.4862	48.62%
Honey bee toxicity	-	0.8351	83.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9397	93.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.10%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.85%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.48%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.01%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684115
• LOTUS: LTS0191657
• wikiData: Q105177090