Khusinol D

Details

• Internal ID: 22ac81a3-24ed-4ea1-9585-fbfdf478bcb3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C15H24O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h7,10-14,16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1
• InChI Key: XJQKXTUWCXCVTK-RKQHYHRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• RefChem:151211
• CHEBI:211172
• (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7447	74.47%
Blood Brain Barrier	+	0.7105	71.05%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6370	63.70%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.8771	87.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5695	56.95%
BSEP inhibitior	-	0.8484	84.84%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.8144	81.44%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.7313	73.13%
CYP2C9 inhibition	-	0.6842	68.42%
CYP2C19 inhibition	-	0.8222	82.22%
CYP2D6 inhibition	-	0.8431	84.31%
CYP1A2 inhibition	-	0.6343	63.43%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.6878	68.78%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6657	66.57%
Eye corrosion	-	0.9616	96.16%
Eye irritation	-	0.6690	66.90%
Skin irritation	-	0.8743	87.43%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7173	71.73%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	+	0.5081	50.81%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7288	72.88%
Acute Oral Toxicity (c)	III	0.5952	59.52%
Estrogen receptor binding	-	0.7213	72.13%
Androgen receptor binding	+	0.6915	69.15%
Thyroid receptor binding	-	0.5457	54.57%
Glucocorticoid receptor binding	-	0.6394	63.94%
Aromatase binding	-	0.8815	88.15%
PPAR gamma	-	0.8036	80.36%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	95.61%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.68%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.85%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.51%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.17%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.50%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590235
• LOTUS: LTS0038317
• wikiData: Q105329138