Trichoacorenol B

Details

• Internal ID: 3c049da8-1068-41a4-8172-4ba74d8d35ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S,4S,5S,9R)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol
• InChI: InChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13-14,16-17H,4-5,7-9H2,1-3H3/t11-,13-,14+,15-/m0/s1
• InChI Key: MTFXKUDGSGWVIS-MHEUCROKSA-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): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.7684	76.84%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5789	57.89%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6768	67.68%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.9403	94.03%
P-glycoprotein substrate	-	0.6807	68.07%
CYP3A4 substrate	-	0.5532	55.32%
CYP2C9 substrate	-	0.6276	62.76%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.8150	81.50%
CYP2C19 inhibition	-	0.8824	88.24%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	-	0.8481	84.81%
CYP2C8 inhibition	-	0.9401	94.01%
CYP inhibitory promiscuity	-	0.7981	79.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.6243	62.43%
Skin irritation	-	0.5899	58.99%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.5644	56.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5302	53.02%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6524	65.24%
skin sensitisation	-	0.6369	63.69%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7801	78.01%
Acute Oral Toxicity (c)	III	0.6416	64.16%
Estrogen receptor binding	+	0.5487	54.87%
Androgen receptor binding	-	0.5780	57.80%
Thyroid receptor binding	+	0.5262	52.62%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	-	0.6651	66.51%
PPAR gamma	-	0.7598	75.98%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9032	90.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.57%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.94%	92.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.22%	86.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.46%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591328
• LOTUS: LTS0117865
• wikiData: Q105171673