Trichodermarin A

Details

• Internal ID: 13893fbe-07b2-41e5-a928-362cd3adfecd
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,6R,7S,8R,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-8-ol
• InChI: InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)10(17)6-11-14(13,8-16)19-15(12,7-9)18-11/h7,10-11,16-17H,4-6,8H2,1-3H3/t10-,11-,12-,13-,14-,15-/m1/s1
• InChI Key: JIJNSMKVZQMTNR-BXLXJSPXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4518924

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9316	93.16%
Caco-2	+	0.7214	72.14%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6044	60.44%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8764	87.64%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5066	50.66%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.7709	77.09%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.7623	76.23%
CYP3A4 inhibition	-	0.8276	82.76%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.9283	92.83%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.8390	83.90%
CYP2C8 inhibition	-	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9057	90.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4730	47.30%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8968	89.68%
Skin irritation	+	0.6156	61.56%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.6223	62.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7402	74.02%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5308	53.08%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5809	58.09%
Acute Oral Toxicity (c)	I	0.4887	48.87%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7443	74.43%
Thyroid receptor binding	+	0.6066	60.66%
Glucocorticoid receptor binding	-	0.5736	57.36%
Aromatase binding	+	0.6491	64.91%
PPAR gamma	-	0.5468	54.68%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9177	91.77%

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	92.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.48%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.66%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.63%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.63%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720818
• LOTUS: LTS0275761
• wikiData: Q105129125