Trichorenin A

Details

• Internal ID: b915112d-5d5a-4376-8c78-14d87e0024f4
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (10S,11R,12S,14R)-12-hydroxy-11-methoxy-10-methyltetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-5,15-dione
• InChI: InChI=1S/C17H18O4/c1-17-10-5-3-8-9(4-6-12(8)18)14(10)15(20)11(17)7-13(19)16(17)21-2/h3,5,11,13,16,19H,4,6-7H2,1-2H3/t11-,13-,16-,17+/m0/s1
• InChI Key: OWVRPSSASIEDPX-WGGXSYPISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.7239	72.39%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7708	77.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5535	55.35%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.6202	62.02%
CYP3A4 substrate	+	0.6389	63.89%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.7973	79.73%
CYP3A4 inhibition	-	0.8244	82.44%
CYP2C9 inhibition	-	0.9067	90.67%
CYP2C19 inhibition	-	0.9109	91.09%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.7421	74.21%
CYP2C8 inhibition	-	0.7068	70.68%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6107	61.07%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9280	92.80%
Skin irritation	+	0.5493	54.93%
Skin corrosion	-	0.8787	87.87%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6642	66.42%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8146	81.46%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4547	45.47%
Acute Oral Toxicity (c)	III	0.6018	60.18%
Estrogen receptor binding	+	0.6582	65.82%
Androgen receptor binding	+	0.6037	60.37%
Thyroid receptor binding	-	0.6054	60.54%
Glucocorticoid receptor binding	+	0.6919	69.19%
Aromatase binding	-	0.7075	70.75%
PPAR gamma	+	0.5485	54.85%
Honey bee toxicity	-	0.8111	81.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7118	71.18%

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	97.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.48%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.70%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.91%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.21%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	83.11%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.33%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.44%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589963
• LOTUS: LTS0255465
• wikiData: Q105202330