Nardosinanol C

Details

• Internal ID: 89d259f0-d7eb-48c5-9d25-2873bd7abbe4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R)-2-[(1R,6S,8S,8aS)-6-hydroxy-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propanal
• InChI: InChI=1S/C15H22O3/c1-9(8-16)14-13(18)5-4-11-7-12(17)6-10(2)15(11,14)3/h7-10,12,14,17H,4-6H2,1-3H3/t9-,10-,12-,14-,15+/m0/s1
• InChI Key: XUQUDWQZWFJEDL-YLHIVMMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL403899

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7354	73.54%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7648	76.48%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8754	87.54%
OATP1B3 inhibitior	+	0.9788	97.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.7877	78.77%
P-glycoprotein inhibitior	-	0.9310	93.10%
P-glycoprotein substrate	-	0.7498	74.98%
CYP3A4 substrate	+	0.5842	58.42%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.7785	77.85%
CYP3A4 inhibition	-	0.7914	79.14%
CYP2C9 inhibition	-	0.8508	85.08%
CYP2C19 inhibition	-	0.8799	87.99%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.8681	86.81%
CYP2C8 inhibition	-	0.9162	91.62%
CYP inhibitory promiscuity	-	0.9127	91.27%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5233	52.33%
Eye corrosion	-	0.9946	99.46%
Eye irritation	-	0.9660	96.60%
Skin irritation	+	0.7039	70.39%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5878	58.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6671	66.71%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7035	70.35%
skin sensitisation	-	0.5385	53.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.7716	77.16%
Estrogen receptor binding	-	0.6844	68.44%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	-	0.6932	69.32%
Glucocorticoid receptor binding	-	0.6505	65.05%
Aromatase binding	-	0.6923	69.23%
PPAR gamma	-	0.6974	69.74%
Honey bee toxicity	-	0.7792	77.92%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9767	97.67%

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	95.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL4072	P07858	Cathepsin B	89.27%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.78%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.14%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.16%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.03%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44448174
• LOTUS: LTS0064304
• wikiData: Q105342527