Trichocadinin E

Details

• Internal ID: 2497650c-b51c-44aa-a2ab-206293fca2d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4R,4aR,8S,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
• InChI: InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12+,13+,14-/m0/s1
• InChI Key: BRZGUFNKBGZBHW-DGAVXFQQSA-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): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.5530	55.30%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8194	81.94%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9025	90.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9623	96.23%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.8366	83.66%
CYP3A4 substrate	-	0.5534	55.34%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.8123	81.23%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.8646	86.46%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	-	0.8339	83.39%
CYP2C8 inhibition	-	0.9494	94.94%
CYP inhibitory promiscuity	-	0.8937	89.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.6848	68.48%
Skin irritation	-	0.6474	64.74%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7744	77.44%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	+	0.6022	60.22%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8091	80.91%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	III	0.7132	71.32%
Estrogen receptor binding	-	0.7641	76.41%
Androgen receptor binding	-	0.5283	52.83%
Thyroid receptor binding	-	0.5619	56.19%
Glucocorticoid receptor binding	+	0.5421	54.21%
Aromatase binding	-	0.8123	81.23%
PPAR gamma	-	0.7098	70.98%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9798	97.98%

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	93.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.14%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.89%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.51%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721096
• LOTUS: LTS0155961
• wikiData: Q104945103