Durmillone

Details

• Internal ID: 0d854aca-7b5c-41df-969c-bb7782eebce8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
• SMILES (Canonical): CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C
• SMILES (Isomeric): CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C
• InChI: InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3
• InChI Key: SQBVRNCDBATODN-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₆
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• MEGxp0_001810
• ACon1_000633
• LMPK12050111
• NCGC00168893-01
• 7731-09-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.7370	73.70%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7730	77.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8704	87.04%
P-glycoprotein inhibitior	+	0.9152	91.52%
P-glycoprotein substrate	-	0.7215	72.15%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8223	82.23%
CYP3A4 inhibition	+	0.9676	96.76%
CYP2C9 inhibition	+	0.6848	68.48%
CYP2C19 inhibition	+	0.9288	92.88%
CYP2D6 inhibition	+	0.5597	55.97%
CYP1A2 inhibition	-	0.6490	64.90%
CYP2C8 inhibition	+	0.5383	53.83%
CYP inhibitory promiscuity	+	0.9229	92.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4045	40.45%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7239	72.39%
Skin irritation	-	0.8041	80.41%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7930	79.30%
Micronuclear	+	0.6774	67.74%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7215	72.15%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6825	68.25%
Acute Oral Toxicity (c)	III	0.5168	51.68%
Estrogen receptor binding	+	0.9313	93.13%
Androgen receptor binding	+	0.7804	78.04%
Thyroid receptor binding	+	0.7475	74.75%
Glucocorticoid receptor binding	+	0.8891	88.91%
Aromatase binding	+	0.6425	64.25%
PPAR gamma	+	0.8326	83.26%
Honey bee toxicity	-	0.6782	67.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.95%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.65%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.25%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.84%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	92.61%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.60%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.36%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.17%	85.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.29%	80.96%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.15%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.58%	90.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.51%	82.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.25%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	87.12%	93.31%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.49%	95.53%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.03%	92.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.01%	100.00%
CHEMBL2535	P11166	Glucose transporter	84.73%	98.75%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.63%	85.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.13%	89.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.37%	97.28%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.13%	95.71%
CHEMBL5747	Q92793	CREB-binding protein	81.66%	95.12%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.09%	96.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.53%	89.50%

Plants that contains it

• Isodon rubescens
• Millettia conraui
• Millettia dura
• Millettia ferruginea
• Millettia griffoniana
• Millettia pachyloba
• Millettia rubiginosa
• Piscidia piscipula

Cross-Links

• PubChem: 12309400
• NPASS: NPC103167
• LOTUS: LTS0199990
• wikiData: Q104396672