Idronoxil

Details

• Internal ID: 2502865e-72a3-4f71-9962-027ed8f70c4f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Hydroxyisoflavonoids
• IUPAC Name: 3-(4-hydroxyphenyl)-2H-chromen-7-ol
• SMILES (Canonical): C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O
• SMILES (Isomeric): C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O
• InChI: InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
• InChI Key: ZZUBHVMHNVYXRR-UHFFFAOYSA-N
• Popularity: 132 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Idronoxil
• 81267-65-4
• 3-(4-Hydroxyphenyl)-2H-chromen-7-ol
• 3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol
• NV-06
• 2H-1-Benzopyran-7-ol, 3-(4-hydroxyphenyl)-
• Idronoxilo
• 7-hydroxy-3-hydroxyphenyl-1H-benzopyran
• 995FT1W541
• DTXSID50231029
• idronoxilum
• 2H-1-benzopyran-7-0,1,3-(4-hydroxyphenyl)
• RefChem:790571
• NOX66
• DTXCID00153520
• 663-523-9
• Dehydroequol
• Haginin E
• NV 06
• MFCD06636630
• Idronoxil;Dehydroequol;Haginin E
• Idronoxil [USAN]
• CCRIS 8949
• Idronoxil (USAN/INN)
• Idronoxil [USAN:INN]
• Haganin E
• UNII-995FT1W541
• IDRONOXIL [INN]
• Phenoxodiol (Haginin E)
• DEHYDROEQUOL [MI]
• isoflav-3-ene4',7-diol
• IDRONOXIL [WHO-DD]
• isoflav-3-ene-4',7-diol
• MLS006010720
• SCHEMBL149612
• 4',7-dihydroxyisoflav-3-ene
• orb1307884
• CHEMBL1957038
• SCHEMBL29353213
• Phenoxodiol, >=98% (HPLC)
• ZZUBHVMHNVYXRR-UHFFFAOYSA-N
• GLXC-03680
• NOX-66 COMPONENT IDRONOXIL
• BDBM50419932
• NV-06?
• s9634
• AKOS015918005
• DB04915
• 3-(4-hydroxy-phenyl)-2H-chromen-7-ol
• NCGC00346822-01
• NCGC00346822-02
• HY-13721
• MS-23403
• SMR004701684
• XD161694
• DB-012327
• CS-0007751
• NOX66 SUPPOSITORY COMPONENT IDRONOXIL
• NS00068498
• D04498
• G13355
• 267P654
• BRD-K74671368-001-01-8
• Q27095562
• (+/-)-CIS-3-(4-HYDROXYPHENYL)-4-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-CROMEN-7-OL
• 7,4?-Dihydroxyisoflav-3-ene;3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol;Haginin E

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7575	75.75%
Blood Brain Barrier	-	0.6072	60.72%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7720	77.20%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5920	59.20%
P-glycoprotein inhibitior	-	0.9473	94.73%
P-glycoprotein substrate	-	0.8998	89.98%
CYP3A4 substrate	-	0.6049	60.49%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.4028	40.28%
CYP3A4 inhibition	-	0.5889	58.89%
CYP2C9 inhibition	+	0.8452	84.52%
CYP2C19 inhibition	+	0.9193	91.93%
CYP2D6 inhibition	-	0.7896	78.96%
CYP1A2 inhibition	+	0.9043	90.43%
CYP2C8 inhibition	+	0.5900	59.00%
CYP inhibitory promiscuity	+	0.9489	94.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.9762	97.62%
Skin irritation	-	0.6372	63.72%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6347	63.47%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7981	79.81%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6845	68.45%
Acute Oral Toxicity (c)	II	0.4188	41.88%
Estrogen receptor binding	+	0.7879	78.79%
Androgen receptor binding	+	0.8957	89.57%
Thyroid receptor binding	+	0.7876	78.76%
Glucocorticoid receptor binding	+	0.6893	68.93%
Aromatase binding	+	0.7236	72.36%
PPAR gamma	+	0.8226	82.26%
Honey bee toxicity	-	0.9100	91.00%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9445	94.45%

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	96.85%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	94.38%	98.35%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.45%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.77%	91.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.46%	99.15%

Plants that contains it

• Lespedeza homoloba

Cross-Links

• PubChem: 219100
• NPASS: NPC74821
• ChEMBL: CHEMBL1957038
• LOTUS: LTS0055262
• wikiData: Q27095562