Nidemone

Details

• Internal ID: 89594edf-3326-406d-a60c-2a02cee102ac
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 8-hydroxy-3'-methoxyspiro[3,4-dihydronaphthalene-2,4'-cyclopent-2-ene]-1,1'-dione
• SMILES (Canonical): COC1=CC(=O)CC12CCC3=C(C2=O)C(=CC=C3)O
• SMILES (Isomeric): COC1=CC(=O)CC12CCC3=C(C2=O)C(=CC=C3)O
• InChI: InChI=1S/C15H14O4/c1-19-12-7-10(16)8-15(12)6-5-9-3-2-4-11(17)13(9)14(15)18/h2-4,7,17H,5-6,8H2,1H3
• InChI Key: HMYHQSWJLABPMD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL513538
• 8-hydroxy-3'-methoxyspiro[3,4-dihydronaphthalene-2,4'-cyclopent-2-ene]-1,1'-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8774	87.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8917	89.17%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6588	65.88%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.8775	87.75%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.6782	67.82%
CYP2C9 inhibition	-	0.6257	62.57%
CYP2C19 inhibition	-	0.5714	57.14%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	+	0.7932	79.32%
CYP2C8 inhibition	-	0.8258	82.58%
CYP inhibitory promiscuity	-	0.6161	61.61%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8563	85.63%
Carcinogenicity (trinary)	Non-required	0.4033	40.33%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.6533	65.33%
Skin irritation	-	0.6565	65.65%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7692	76.92%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5825	58.25%
skin sensitisation	-	0.8726	87.26%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8503	85.03%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7021	70.21%
Acute Oral Toxicity (c)	III	0.4064	40.64%
Estrogen receptor binding	+	0.6971	69.71%
Androgen receptor binding	+	0.7604	76.04%
Thyroid receptor binding	-	0.6483	64.83%
Glucocorticoid receptor binding	+	0.5668	56.68%
Aromatase binding	+	0.5931	59.31%
PPAR gamma	+	0.7344	73.44%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9654	96.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.30%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	87.03%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.21%	93.40%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.55%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	81.93%	91.00%

Plants that contains it

• Nidema boothii

Cross-Links

• PubChem: 21574988
• NPASS: NPC475741
• ChEMBL: CHEMBL513538
• LOTUS: LTS0198163
• wikiData: Q103815926