Trichobisabolin E

Details

• Internal ID: db00de03-491b-4468-8b80-984d367b5c90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,4S)-4-[(E,2R)-6-hydroxyhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
• SMILES (Canonical): CC(CC=CC(C)O)C1CCC(C=C1)(C)O
• SMILES (Isomeric): C[C@H](C/C=C/C(C)O)[C@@H]1CC[C@@](C=C1)(C)O
• InChI: InChI=1S/C14H24O2/c1-11(5-4-6-12(2)15)13-7-9-14(3,16)10-8-13/h4,6-7,9,11-13,15-16H,5,8,10H2,1-3H3/b6-4+/t11-,12?,13+,14+/m1/s1
• InChI Key: XBKAUOYYIOGLNF-SSHIVVFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.5989	59.89%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6351	63.51%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8818	88.18%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	+	0.5175	51.75%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7641	76.41%
CYP3A4 inhibition	-	0.7945	79.45%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.7835	78.35%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.6420	64.20%
CYP2C8 inhibition	-	0.8952	89.52%
CYP inhibitory promiscuity	-	0.8725	87.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6968	69.68%
Eye corrosion	-	0.8723	87.23%
Eye irritation	-	0.6466	64.66%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3766	37.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5252	52.52%
skin sensitisation	+	0.8504	85.04%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7287	72.87%
Acute Oral Toxicity (c)	III	0.9254	92.54%
Estrogen receptor binding	-	0.7340	73.40%
Androgen receptor binding	-	0.8905	89.05%
Thyroid receptor binding	+	0.5703	57.03%
Glucocorticoid receptor binding	-	0.4776	47.76%
Aromatase binding	-	0.7067	70.67%
PPAR gamma	-	0.6986	69.86%
Honey bee toxicity	-	0.9160	91.60%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8771	87.71%

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	96.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.68%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	94.82%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	90.26%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.24%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.51%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.73%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.92%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.22%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683369
• LOTUS: LTS0266130
• wikiData: Q105324530