Khusinol B

Details

• Internal ID: cef6b3cb-7d0e-4a97-abfe-f4aab570a3c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
• InChI: InChI=1S/C15H26O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6,9,11-17H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
• InChI Key: OAOAEDGPQMILBW-UXXRCYHCSA-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: 2.40
• Atomic LogP (AlogP): 2.60
• 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	+	0.9965	99.65%
Caco-2	+	0.6518	65.18%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6691	66.91%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	-	0.9540	95.40%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.6508	65.08%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.7363	73.63%
CYP2C9 inhibition	-	0.8477	84.77%
CYP2C19 inhibition	-	0.7541	75.41%
CYP2D6 inhibition	-	0.8316	83.16%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.9502	95.02%
CYP inhibitory promiscuity	-	0.6372	63.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7084	70.84%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8821	88.21%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5098	50.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7575	75.75%
Acute Oral Toxicity (c)	III	0.7878	78.78%
Estrogen receptor binding	-	0.6617	66.17%
Androgen receptor binding	-	0.5675	56.75%
Thyroid receptor binding	-	0.5316	53.16%
Glucocorticoid receptor binding	-	0.5407	54.07%
Aromatase binding	-	0.8644	86.44%
PPAR gamma	-	0.8681	86.81%
Honey bee toxicity	-	0.9323	93.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9269	92.69%

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	94.98%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.62%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.92%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.57%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.93%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	81.34%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590233
• LOTUS: LTS0037875
• wikiData: Q105188751