Trichocadinin D

Details

• Internal ID: 31279178-272d-4964-ad5e-c870e1ee9231
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,8S,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14-/m0/s1
• InChI Key: DTPZSZZVUKXNSJ-IHRRRGAJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 1
• 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	+	0.9970	99.70%
Caco-2	+	0.7761	77.61%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4997	49.97%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	-	0.2387	23.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9413	94.13%
P-glycoprotein inhibitior	-	0.9275	92.75%
P-glycoprotein substrate	-	0.9260	92.60%
CYP3A4 substrate	-	0.5709	57.09%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.9140	91.40%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.6246	62.46%
CYP2C19 inhibition	-	0.6376	63.76%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.7983	79.83%
CYP2C8 inhibition	-	0.9523	95.23%
CYP inhibitory promiscuity	-	0.8695	86.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.8686	86.86%
Eye irritation	-	0.5453	54.53%
Skin irritation	-	0.6982	69.82%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6721	67.21%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8187	81.87%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6010	60.10%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6147	61.47%
Acute Oral Toxicity (c)	III	0.7163	71.63%
Estrogen receptor binding	-	0.8406	84.06%
Androgen receptor binding	+	0.5640	56.40%
Thyroid receptor binding	-	0.6254	62.54%
Glucocorticoid receptor binding	+	0.6221	62.21%
Aromatase binding	-	0.7728	77.28%
PPAR gamma	-	0.7654	76.54%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	91.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.95%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.75%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.36%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.98%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721097
• LOTUS: LTS0021936
• wikiData: Q104988971