Trichodone A

Details

• Internal ID: d17f369d-e8ab-4ea5-afbe-c42a3105e495
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6S)-6-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C15H26O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h9,11-12,14,17-18H,5-8H2,1-4H3/t11-,12+,14+/m1/s1
• InChI Key: KOOTZWUPIKLCIN-DYEKYZERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 3
• 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	+	0.9900	99.00%
Caco-2	-	0.5824	58.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8661	86.61%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7441	74.41%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.7269	72.69%
CYP3A4 substrate	+	0.5261	52.61%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.8076	80.76%
CYP2C19 inhibition	-	0.7902	79.02%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.9003	90.03%
CYP2C8 inhibition	-	0.9641	96.41%
CYP inhibitory promiscuity	-	0.9169	91.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6595	65.95%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9026	90.26%
Skin irritation	+	0.5213	52.13%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5960	59.60%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6461	64.61%
skin sensitisation	+	0.6449	64.49%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7760	77.60%
Acute Oral Toxicity (c)	III	0.7083	70.83%
Estrogen receptor binding	-	0.8409	84.09%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	+	0.5517	55.17%
Glucocorticoid receptor binding	+	0.7426	74.26%
Aromatase binding	-	0.7842	78.42%
PPAR gamma	-	0.7236	72.36%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.66%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.66%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.56%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.97%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.87%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.55%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.67%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.10%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586090
• LOTUS: LTS0079655
• wikiData: Q77498571