Tonkinochromane E

Details

• Internal ID: e73badfa-0e88-4181-92f0-b3eda1321f4a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (2S)-2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
• SMILES (Canonical): CCOC(C)(C)CCC1=CC(=CC2=C1OC(CC2)(C)C)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C
• SMILES (Isomeric): CCOC(C)(C)CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C
• InChI: InChI=1S/C32H42O5/c1-8-34-30(2,3)14-11-20-17-22(18-21-12-15-32(6,7)37-28(20)21)27-19-25(33)23-9-10-26-24(29(23)35-27)13-16-31(4,5)36-26/h9-10,17-18,27H,8,11-16,19H2,1-7H3/t27-/m0/s1
• InChI Key: UNATUDWGINZOAN-MHZLTWQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₅
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.30322444 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 7.35
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.5117	51.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8376	83.76%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9948	99.48%
P-glycoprotein inhibitior	+	0.8661	86.61%
P-glycoprotein substrate	-	0.5237	52.37%
CYP3A4 substrate	+	0.7059	70.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7051	70.51%
CYP3A4 inhibition	-	0.7482	74.82%
CYP2C9 inhibition	-	0.5223	52.23%
CYP2C19 inhibition	-	0.5124	51.24%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.6151	61.51%
CYP2C8 inhibition	+	0.6208	62.08%
CYP inhibitory promiscuity	-	0.5113	51.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6804	68.04%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8903	89.03%
Skin irritation	-	0.8774	87.74%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7959	79.59%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.8102	81.02%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	+	0.6539	65.39%
Glucocorticoid receptor binding	+	0.8596	85.96%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	+	0.7083	70.83%
Honey bee toxicity	-	0.6366	63.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.90%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.57%	97.09%
CHEMBL236	P41143	Delta opioid receptor	94.99%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.36%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.66%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.58%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.50%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.65%	97.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.57%	95.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.63%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.14%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.25%	97.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.21%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.05%	90.24%
CHEMBL2039	P27338	Monoamine oxidase B	80.99%	92.51%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.23%	97.33%
CHEMBL2535	P11166	Glucose transporter	80.01%	98.75%

Plants that contains it

• Sophora tonkinensis

Cross-Links

• PubChem: 23730796
• NPASS: NPC212216
• LOTUS: LTS0131254
• wikiData: Q105275878