Panduratin E

Details

• Internal ID: 41dd4c5a-3e08-44ad-9fc3-db236d044a67
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• SMILES (Canonical): CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=CC(O3)(C)C)C4=CC=CC=C4
• SMILES (Isomeric): CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=CC(O3)(C)C)C4=CC=CC=C4
• InChI: InChI=1S/C31H36O4/c1-19(2)12-14-22-20(3)13-15-23(21-10-8-7-9-11-21)27(22)29(33)28-25(32)18-26(34-6)24-16-17-31(4,5)35-30(24)28/h7-13,16-18,22-23,27,32H,14-15H2,1-6H3/t22-,23+,27-/m1/s1
• InChI Key: IKCOFAWXKCJEEL-QSEAXJEQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆O₄
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.26135963 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.49
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6861	68.61%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8267	82.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9924	99.24%
P-glycoprotein inhibitior	+	0.9192	91.92%
P-glycoprotein substrate	+	0.5210	52.10%
CYP3A4 substrate	+	0.6802	68.02%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.7484	74.84%
CYP2C9 inhibition	+	0.7152	71.52%
CYP2C19 inhibition	+	0.9424	94.24%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	+	0.5340	53.40%
CYP2C8 inhibition	+	0.7850	78.50%
CYP inhibitory promiscuity	+	0.8506	85.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8549	85.49%
Skin irritation	-	0.7779	77.79%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7524	75.24%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8296	82.96%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4561	45.61%
Acute Oral Toxicity (c)	III	0.6957	69.57%
Estrogen receptor binding	+	0.8253	82.53%
Androgen receptor binding	+	0.7522	75.22%
Thyroid receptor binding	+	0.6576	65.76%
Glucocorticoid receptor binding	+	0.8613	86.13%
Aromatase binding	-	0.5174	51.74%
PPAR gamma	+	0.8620	86.20%
Honey bee toxicity	-	0.7020	70.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	99.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.07%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.36%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.11%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.73%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.51%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.17%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.96%	89.44%
CHEMBL5028	O14672	ADAM10	83.39%	97.50%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.94%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.79%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.97%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.71%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

• Amorphophallus konjac
• Aniba santalodora
• Astragalus circassicus
• Beilschmiedia madang
• Bethencourtia palmensis
• Boesenbergia rotunda
• Boswellia ovalifoliolata
• Campanula bayerniana
• Caucasalia pontica
• Centaurea scoparia
• Centaurea sphaerocephala subsp. sphaerocephala
• Colchicum filifolium
• Dacrycarpus dacrydioides
• Dialium excelsum
• Drymaria cordata
• Erythrina subumbrans
• Euphorbia hylonoma
• Gaillardia coahuilensis
• Hardenbergia violacea
• Heliotropium marifolium
• Helleborus niger subsp. macranthus
• Lepechinia urbanii
• Lindelofia anchusoides subsp. macrostyla
• Lonchocarpus chiricanus
• Maclura cochinchinensis
• Mentzelia decapetala
• Mimosa pigra
• Mucuna holtonii
• Oncosiphon sabulosus
• Pterocaulon serrulatum
• Pulsatilla chinensis
• Quercus marilandica
• Rubia argyi
• Salix rosmarinifolia
• Salvia lavanduloides
• Salvia patens
• Salvia virgata
• Xylopia emarginata

Cross-Links

• PubChem: 24864269
• NPASS: NPC130130
• LOTUS: LTS0178699
• wikiData: Q105114291