Trichodermolide

Details

• Internal ID: 4c8feccc-56ac-4a64-b825-b6e367618965
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
• InChI: InChI=1S/C24H36O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h20H,6-15H2,1-5H3/t20-,23+,24+/m1/s1
• InChI Key: ZSFDLWIESMGFDS-QDSKXPNFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6714	67.14%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8345	83.45%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4767	47.67%
P-glycoprotein inhibitior	+	0.5973	59.73%
P-glycoprotein substrate	-	0.6978	69.78%
CYP3A4 substrate	+	0.5719	57.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9039	90.39%
CYP3A4 inhibition	-	0.6503	65.03%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.6458	64.58%
CYP2C8 inhibition	-	0.6110	61.10%
CYP inhibitory promiscuity	-	0.8698	86.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.6583	65.83%
Skin irritation	+	0.5380	53.80%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6648	66.48%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5325	53.25%
skin sensitisation	-	0.7477	74.77%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6765	67.65%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	+	0.6344	63.44%
Androgen receptor binding	+	0.5685	56.85%
Thyroid receptor binding	-	0.5339	53.39%
Glucocorticoid receptor binding	+	0.6647	66.47%
Aromatase binding	+	0.5590	55.90%
PPAR gamma	+	0.6394	63.94%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6604	66.04%
Fish aquatic toxicity	+	0.9942	99.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	96.40%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	96.24%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.52%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.40%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.48%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	84.19%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.20%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585679
• LOTUS: LTS0223392
• wikiData: Q77489238