Trichoderiol C

Details

• Internal ID: 255e41fc-be64-4b7b-8a77-58c3794b3ed9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-2-methyl-5-[(1S,3R,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pent-2-en-1-ol
• InChI: InChI=1S/C15H26O2/c1-11(10-16)6-5-8-15(4)13-7-9-14(3,17-15)12(13)2/h6,12-13,16H,5,7-10H2,1-4H3/b11-6-/t12?,13-,14+,15-/m1/s1
• InChI Key: PXVKOXQKGLNFDE-XQAOLFOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4655	46.55%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7357	73.57%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.8337	83.37%
CYP3A4 substrate	+	0.6121	61.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7697	76.97%
CYP3A4 inhibition	-	0.6091	60.91%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.7899	78.99%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.7486	74.86%
CYP2C8 inhibition	-	0.7662	76.62%
CYP inhibitory promiscuity	-	0.7405	74.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.6324	63.24%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.7940	79.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6425	64.25%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	-	0.6160	61.60%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6188	61.88%
Acute Oral Toxicity (c)	III	0.7848	78.48%
Estrogen receptor binding	-	0.6359	63.59%
Androgen receptor binding	-	0.6491	64.91%
Thyroid receptor binding	-	0.5127	51.27%
Glucocorticoid receptor binding	+	0.5976	59.76%
Aromatase binding	+	0.6195	61.95%
PPAR gamma	-	0.5236	52.36%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7787	77.87%

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	90.96%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.55%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.13%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.31%	100.00%
CHEMBL233	P35372	Mu opioid receptor	88.20%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.40%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102527976
• LOTUS: LTS0259286
• wikiData: Q77494029