Panduratin D

Details

• Internal ID: b4811cf1-60ce-4f0c-a3c2-82af18d7b79e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (6-hydroxy-4-methoxy-1-benzofuran-7-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=CO3)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=CO3)C4=CC=CC=C4
• InChI: InChI=1S/C28H30O4/c1-17(2)10-12-20-18(3)11-13-21(19-8-6-5-7-9-19)25(20)27(30)26-23(29)16-24(31-4)22-14-15-32-28(22)26/h5-11,14-16,20-21,25,29H,12-13H2,1-4H3/t20-,21+,25-/m1/s1
• InChI Key: BBIJYOVNSAFLGU-TYBLODHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₄
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.21440943 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.05
• 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	+	1.0000	100.00%
Caco-2	+	0.7503	75.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8028	80.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9800	98.00%
P-glycoprotein inhibitior	+	0.9211	92.11%
P-glycoprotein substrate	-	0.5065	50.65%
CYP3A4 substrate	+	0.6320	63.20%
CYP2C9 substrate	+	0.7974	79.74%
CYP2D6 substrate	-	0.8109	81.09%
CYP3A4 inhibition	-	0.6847	68.47%
CYP2C9 inhibition	+	0.8411	84.11%
CYP2C19 inhibition	+	0.9404	94.04%
CYP2D6 inhibition	-	0.8312	83.12%
CYP1A2 inhibition	+	0.8695	86.95%
CYP2C8 inhibition	+	0.8214	82.14%
CYP inhibitory promiscuity	+	0.9568	95.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5430	54.30%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7809	78.09%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.7972	79.72%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6770	67.70%
Acute Oral Toxicity (c)	III	0.5592	55.92%
Estrogen receptor binding	+	0.8235	82.35%
Androgen receptor binding	+	0.8157	81.57%
Thyroid receptor binding	+	0.7086	70.86%
Glucocorticoid receptor binding	+	0.8332	83.32%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8802	88.02%
Honey bee toxicity	-	0.7673	76.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.57%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.71%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.96%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.24%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	91.63%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.04%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	88.79%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.53%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.96%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.17%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.58%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.50%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.89%	94.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.45%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.73%	89.62%
CHEMBL5028	O14672	ADAM10	80.41%	97.50%

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: 24864268
• NPASS: NPC253352
• LOTUS: LTS0127458
• wikiData: Q104922773