Trichoderic acid

Details

• Internal ID: 52f497ae-1353-4d5f-a330-36c2e57b1282
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid
• InChI: InChI=1S/C15H22O3/c1-9-4-6-12-11(3)13(18-14(12)8-9)7-5-10(2)15(16)17/h5,8,11-14H,4,6-7H2,1-3H3,(H,16,17)/b10-5+/t11-,12-,13-,14-/m0/s1
• InChI Key: ACWHPYSUDDTJQF-MBAHPQJTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7995	79.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.4404	44.04%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7858	78.58%
P-glycoprotein inhibitior	-	0.8908	89.08%
P-glycoprotein substrate	-	0.9085	90.85%
CYP3A4 substrate	+	0.5468	54.68%
CYP2C9 substrate	-	0.5680	56.80%
CYP2D6 substrate	-	0.9099	90.99%
CYP3A4 inhibition	-	0.6920	69.20%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.8448	84.48%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	+	0.5220	52.20%
CYP2C8 inhibition	-	0.8357	83.57%
CYP inhibitory promiscuity	-	0.7187	71.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6124	61.24%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.9110	91.10%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4850	48.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	+	0.5306	53.06%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8032	80.32%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	-	0.6423	64.23%
Androgen receptor binding	-	0.6061	60.61%
Thyroid receptor binding	-	0.5410	54.10%
Glucocorticoid receptor binding	-	0.7612	76.12%
Aromatase binding	-	0.5855	58.55%
PPAR gamma	+	0.5707	57.07%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9636	96.36%

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	94.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.25%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.14%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.32%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583488
• LOTUS: LTS0275308
• wikiData: Q75063106