Trichodermadione B

Details

• Internal ID: 351c4faf-8ccd-4934-81de-8d3786c09444
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one
• InChI: InChI=1S/C15H22O4/c1-4-5-6-7-12(16)8-11-9-13(17)15(3,19)14(18)10(11)2/h4-5,13,17,19H,6-9H2,1-3H3/b5-4+/t13-,15+/m1/s1
• InChI Key: CWFBVTSRJIREEZ-GRJAPKLVSA-N
• Popularity: 2 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): 74.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	+	0.7408	74.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8618	86.18%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5771	57.71%
BSEP inhibitior	-	0.6646	66.46%
P-glycoprotein inhibitior	-	0.9232	92.32%
P-glycoprotein substrate	-	0.8069	80.69%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8787	87.87%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.9211	92.11%
CYP2C8 inhibition	-	0.8943	89.43%
CYP inhibitory promiscuity	-	0.9815	98.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6758	67.58%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8400	84.00%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.6500	65.00%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5686	56.86%
Acute Oral Toxicity (c)	III	0.5050	50.50%
Estrogen receptor binding	-	0.5738	57.38%
Androgen receptor binding	-	0.7568	75.68%
Thyroid receptor binding	+	0.5833	58.33%
Glucocorticoid receptor binding	+	0.6398	63.98%
Aromatase binding	-	0.7659	76.59%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.9332	93.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9597	95.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.00%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.24%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.55%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	83.07%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.82%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.13%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.30%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684329
• LOTUS: LTS0130718
• wikiData: Q104971203