Trichobisabolin K

Details

• Internal ID: 0198fbfe-e504-4954-9444-d5820a693419
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-1-[(2S,4S)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]propan-2-ol
• InChI: InChI=1S/C14H20O2/c1-9-4-5-13-10(2)7-12(8-11(3)15)16-14(13)6-9/h4-6,10-12,15H,7-8H2,1-3H3/t10-,11-,12-/m0/s1
• InChI Key: YTSLUCUOKPWEMY-SRVKXCTJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• 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	+	0.9880	98.80%
Caco-2	+	0.8751	87.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4256	42.56%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7735	77.35%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.7143	71.43%
CYP3A4 substrate	-	0.5636	56.36%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	+	0.5634	56.34%
CYP3A4 inhibition	-	0.9453	94.53%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.5457	54.57%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	+	0.7661	76.61%
CYP2C8 inhibition	-	0.8651	86.51%
CYP inhibitory promiscuity	-	0.6616	66.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.8399	83.99%
Skin irritation	-	0.6587	65.87%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3984	39.84%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.4743	47.43%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8895	88.95%
Acute Oral Toxicity (c)	III	0.6340	63.40%
Estrogen receptor binding	-	0.8365	83.65%
Androgen receptor binding	-	0.7222	72.22%
Thyroid receptor binding	-	0.5666	56.66%
Glucocorticoid receptor binding	-	0.7509	75.09%
Aromatase binding	-	0.8574	85.74%
PPAR gamma	-	0.8482	84.82%
Honey bee toxicity	-	0.9525	95.25%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4782	47.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	90.38%	93.18%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.02%	97.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.66%	97.25%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.34%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.57%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.89%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.29%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.18%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.45%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.48%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.00%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683398
• LOTUS: LTS0079961
• wikiData: Q105361919