Pulchelstyrene D

Details

• Internal ID: 25160912-25cb-4f53-ac77-81261d8a5845
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one
• SMILES (Canonical): COC1=C(C(=C2C=CCC3(C2=C1)C=CC(=O)C=C3)OC)O
• SMILES (Isomeric): COC1=C(C(=C2C=CCC3(C2=C1)C=CC(=O)C=C3)OC)O
• InChI: InChI=1S/C17H16O4/c1-20-14-10-13-12(16(21-2)15(14)19)4-3-7-17(13)8-5-11(18)6-9-17/h3-6,8-10,19H,7H2,1-2H3
• InChI Key: CADKUFIBBQJEMO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 6-hydroxy-5,7-dimethoxyspiro(2H-naphthalene-1,4'-cyclohexa-2,5-diene)-1'-one
• 6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one
• RefChem:177198
• 855281-35-5
• CHEMBL445685

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7705	77.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7837	78.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9864	98.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8230	82.30%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.8415	84.15%
CYP3A4 substrate	+	0.5711	57.11%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7589	75.89%
CYP3A4 inhibition	+	0.7370	73.70%
CYP2C9 inhibition	-	0.8157	81.57%
CYP2C19 inhibition	+	0.5349	53.49%
CYP2D6 inhibition	-	0.8385	83.85%
CYP1A2 inhibition	+	0.7116	71.16%
CYP2C8 inhibition	-	0.7238	72.38%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.4704	47.04%
Eye corrosion	-	0.9499	94.99%
Eye irritation	-	0.5620	56.20%
Skin irritation	+	0.5306	53.06%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6087	60.87%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7234	72.34%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.4892	48.92%
Estrogen receptor binding	+	0.6931	69.31%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6184	61.84%
Glucocorticoid receptor binding	+	0.6727	67.27%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.6905	69.05%
Honey bee toxicity	-	0.9032	90.32%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.9682	96.82%

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	98.64%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.07%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.69%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.94%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.42%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.24%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.53%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.41%	89.00%

Plants that contains it

• Phyllodium pulchellum

Cross-Links

• PubChem: 11300590
• NPASS: NPC144284
• LOTUS: LTS0198964
• wikiData: Q104950986