Trichodermarin B

Details

• Internal ID: b9c4f03a-9f80-43e8-96c7-2c59616801c4
• 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-yl] acetate
• InChI: InChI=1S/C17H24O5/c1-10-5-6-14(3)15(4)12(20-11(2)19)7-13-16(15,9-18)22-17(14,8-10)21-13/h8,12-13,18H,5-7,9H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1
• InChI Key: LQGKPIOCOMRQQA-HDKMNVHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.7550	75.50%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7699	76.99%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.9032	90.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4703	47.03%
P-glycoprotein inhibitior	-	0.8090	80.90%
P-glycoprotein substrate	-	0.8007	80.07%
CYP3A4 substrate	+	0.6432	64.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8766	87.66%
CYP2C9 inhibition	-	0.8774	87.74%
CYP2C19 inhibition	-	0.8967	89.67%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7454	74.54%
CYP2C8 inhibition	-	0.6051	60.51%
CYP inhibitory promiscuity	-	0.8441	84.41%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9209	92.09%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6078	60.78%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5517	55.17%
skin sensitisation	-	0.9072	90.72%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5328	53.28%
Acute Oral Toxicity (c)	I	0.4938	49.38%
Estrogen receptor binding	+	0.7414	74.14%
Androgen receptor binding	+	0.7256	72.56%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	-	0.5257	52.57%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	+	0.5532	55.32%
Honey bee toxicity	-	0.7967	79.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	97.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.31%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.24%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.11%	94.00%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.55%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.88%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720819
• LOTUS: LTS0121435
• wikiData: Q105155519