5-Hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Details

• Internal ID: 737adcca-2136-4323-8db1-fac41e006052
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)42-16-4-3-11(5-13(16)29)17-8-15(31)20-14(30)6-12(38-2)7-18(20)41-17/h3-8,10,19,21-30,32-37H,9H2,1-2H3
• InChI Key: MVTFTBIUYLXNKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.09
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4777	47.77%
Caco-2	-	0.8872	88.72%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6242	62.42%
P-glycoprotein inhibitior	-	0.6153	61.53%
P-glycoprotein substrate	+	0.7650	76.50%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8619	86.19%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.7473	74.73%
CYP inhibitory promiscuity	-	0.6670	66.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.8249	82.49%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4834	48.34%
Micronuclear	+	0.7492	74.92%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.9111	91.11%
Acute Oral Toxicity (c)	III	0.6904	69.04%
Estrogen receptor binding	+	0.7721	77.21%
Androgen receptor binding	-	0.4897	48.97%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.5670	56.70%
Aromatase binding	-	0.4841	48.41%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.7548	75.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6949	69.49%
Fish aquatic toxicity	+	0.8477	84.77%

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	98.81%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.75%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.10%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.89%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.88%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.31%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.87%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.39%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.16%	86.92%
CHEMBL3194	P02766	Transthyretin	89.76%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.67%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.19%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	83.25%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.13%	90.71%

Plants that contains it

• Lophanthus chinensis

Cross-Links

• PubChem: 162920270
• LOTUS: LTS0044926
• wikiData: Q105173281