diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium

Details

• Internal ID: da7a0067-f28b-45bc-add2-1fb4b9ac4337
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O
• SMILES (Isomeric): C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O
• InChI: InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+
• InChI Key: KVYNYRIOAYQBFK-WUXMJOGZSA-P
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀N₈O₄+₂
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.31725179 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 4
• H-Bond Donor: 9
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9351	93.51%
Caco-2	-	0.8925	89.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7127	71.27%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6611	66.11%
BSEP inhibitior	+	0.8585	85.85%
P-glycoprotein inhibitior	+	0.7956	79.56%
P-glycoprotein substrate	+	0.6370	63.70%
CYP3A4 substrate	+	0.6400	64.00%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.5929	59.29%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.7051	70.51%
CYP2D6 inhibition	-	0.7917	79.17%
CYP1A2 inhibition	-	0.6561	65.61%
CYP2C8 inhibition	+	0.7087	70.87%
CYP inhibitory promiscuity	-	0.8424	84.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5586	55.86%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9426	94.26%
Skin irritation	-	0.7693	76.93%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6714	67.14%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.9298	92.98%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	+	0.7514	75.14%
Androgen receptor binding	+	0.8196	81.96%
Thyroid receptor binding	+	0.5871	58.71%
Glucocorticoid receptor binding	+	0.7311	73.11%
Aromatase binding	+	0.6222	62.22%
PPAR gamma	+	0.6461	64.61%
Honey bee toxicity	-	0.8223	82.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8772	87.72%

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	99.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.30%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.89%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.17%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.90%	83.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.85%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.53%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.71%	89.33%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	85.14%	83.65%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.74%	89.44%
CHEMBL4530	P00488	Coagulation factor XIII	84.40%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL233	P35372	Mu opioid receptor	83.43%	97.93%
CHEMBL2514	O95665	Neurotensin receptor 2	83.34%	100.00%
CHEMBL3959	P16083	Quinone reductase 2	82.79%	89.49%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.67%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.95%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.80%	85.00%

Plants that contains it

• Hordeum vulgare

Cross-Links

• PubChem: 46173494
• NPASS: NPC178868