Trichaspin

Details

• Internal ID: 809de5fd-71c2-4a5d-b69a-9653539255b8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (3R,5R)-5-[[(2S,4S,4aR,8aR)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]methyl]-3-hydroxy-5-methyloxolan-2-one
• InChI: InChI=1S/C17H26O4/c1-10-4-5-13-11(2)7-12(20-15(13)6-10)8-17(3)9-14(18)16(19)21-17/h6,11-15,18H,4-5,7-9H2,1-3H3/t11-,12-,13+,14+,15-,17-/m0/s1
• InChI Key: BTUXDAQOACITBL-QARARZEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• 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	+	0.9760	97.60%
Caco-2	+	0.5107	51.07%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7063	70.63%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5200	52.00%
P-glycoprotein inhibitior	-	0.8271	82.71%
P-glycoprotein substrate	-	0.6313	63.13%
CYP3A4 substrate	+	0.6552	65.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8392	83.92%
CYP3A4 inhibition	-	0.7605	76.05%
CYP2C9 inhibition	-	0.9481	94.81%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7994	79.94%
CYP2C8 inhibition	-	0.6721	67.21%
CYP inhibitory promiscuity	-	0.9371	93.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4569	45.69%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9018	90.18%
Skin irritation	+	0.7410	74.10%
Skin corrosion	-	0.9025	90.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6345	63.45%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8446	84.46%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6703	67.03%
Acute Oral Toxicity (c)	I	0.5312	53.12%
Estrogen receptor binding	+	0.5612	56.12%
Androgen receptor binding	+	0.6069	60.69%
Thyroid receptor binding	+	0.5710	57.10%
Glucocorticoid receptor binding	+	0.8075	80.75%
Aromatase binding	+	0.6123	61.23%
PPAR gamma	-	0.6202	62.02%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9664	96.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.29%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.72%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.33%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.32%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.94%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.45%	96.95%
CHEMBL1871	P10275	Androgen Receptor	82.38%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.13%	94.80%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.10%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590985
• LOTUS: LTS0082400
• wikiData: Q104945869