Nardochinone B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	3a1edc5c-3ae3-42f2-b33c-71b16a1f4535
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(3R,4R,5R,7S)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one
SMILES (Canonical)	CC1CC(=O)C2=C1C(C(CC2(C)O)C(=O)C(C)C)O
SMILES (Isomeric)	C[C@@H]1CC(=O)C2=C1[C@@H]([C@@H](C[C@]2(C)O)C(=O)C(C)C)O
InChI	InChI=1S/C15H22O4/c1-7(2)13(17)9-6-15(4,19)12-10(16)5-8(3)11(12)14(9)18/h7-9,14,18-19H,5-6H2,1-4H3/t8-,9+,14-,15+/m1/s1
InChI Key	HSKFMRHLLSXFBY-PPZCWDAYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₄
Molecular Weight	266.33 g/mol
Exact Mass	266.15180918 g/mol
Topological Polar Surface Area (TPSA)	74.60 Å²
XlogP	0.30
Atomic LogP (AlogP)	1.25
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5280	52.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7806	78.06%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8590	85.90%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.7519	75.19%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8894	88.94%
CYP2C9 inhibition	-	0.8525	85.25%
CYP2C19 inhibition	-	0.8584	85.84%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.9007	90.07%
CYP2C8 inhibition	-	0.9713	97.13%
CYP inhibitory promiscuity	-	0.9053	90.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5047	50.47%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.7527	75.27%
Skin irritation	+	0.5174	51.74%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5449	54.49%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.5914	59.14%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4633	46.33%
Acute Oral Toxicity (c)	I	0.4536	45.36%
Estrogen receptor binding	-	0.5921	59.21%
Androgen receptor binding	-	0.5954	59.54%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4852	48.52%
Aromatase binding	-	0.7697	76.97%
PPAR gamma	-	0.7643	76.43%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9738	97.38%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.10%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.80%	97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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