[2-Acetyloxy-4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] acetate

Details

• Internal ID: 2a21fa3e-09ee-4a80-8dd0-9621d232ef76
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-acetyloxy-4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C31H34O17/c1-11-24(36)26(38)28(40)30(43-11)42-10-22-25(37)27(39)29(41)31(48-22)46-15-7-16(34)23-17(35)9-19(47-21(23)8-15)14-4-5-18(44-12(2)32)20(6-14)45-13(3)33/h4-9,11,22,24-31,34,36-41H,10H2,1-3H3
• InChI Key: MTFPDWNZJSQYDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₇
• Molecular Weight: 678.60 g/mol
• Exact Mass: 678.17959961 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.95
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5722	57.22%
Caco-2	-	0.8801	88.01%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7010	70.10%
OATP2B1 inhibitior	-	0.5637	56.37%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.9026	90.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8562	85.62%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.7379	73.79%
CYP3A4 substrate	+	0.5917	59.17%
CYP2C9 substrate	+	0.5319	53.19%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9237	92.37%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9669	96.69%
CYP1A2 inhibition	-	0.9060	90.60%
CYP2C8 inhibition	+	0.7666	76.66%
CYP inhibitory promiscuity	-	0.8269	82.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6949	69.49%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.8540	85.40%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7580	75.80%
Micronuclear	+	0.6992	69.92%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9393	93.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8502	85.02%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	+	0.7775	77.75%
Androgen receptor binding	+	0.5611	56.11%
Thyroid receptor binding	-	0.5373	53.73%
Glucocorticoid receptor binding	+	0.6310	63.10%
Aromatase binding	+	0.5399	53.99%
PPAR gamma	+	0.7120	71.20%
Honey bee toxicity	-	0.6521	65.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6599	65.99%
Fish aquatic toxicity	+	0.9438	94.38%

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	98.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.18%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.19%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.09%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.82%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.41%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.63%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.17%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.96%	96.09%
CHEMBL3194	P02766	Transthyretin	88.53%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.15%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.41%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.08%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.69%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.45%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.02%	95.56%

Plants that contains it

• Cyclopia subternata

Cross-Links

• PubChem: 162878067
• LOTUS: LTS0266151
• wikiData: Q105171672