Kaempferol 7-neohesperidoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	2d3e7c76-28c9-4b94-9d9d-0b4289e15e8a
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InChI	InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
InChI Key	ZEJXENDZTYVXDP-CSJHBIPPSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₇H₃₀O₁₅
Molecular Weight	594.50 g/mol
Exact Mass	594.15847025 g/mol
Topological Polar Surface Area (TPSA)	245.00 Å²
XlogP	-0.40
Atomic LogP (AlogP)	-1.39
H-Bond Acceptor	15
H-Bond Donor	9
Rotatable Bonds	6

Synonyms

Top

Kaempferol 7-neohesperidoside

Kaemp-7-neohesperidoside

Kaempferol-7-rhamnoglucoside

Kaempferol-7-neohesperidoside

Kaempferol-7-O-rhamnoglucoside

EINECS 241-377-3

Kaempferol-7-O-neohesperidoside

7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one

31921-42-3

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4777	47.77%
Caco-2	-	0.9335	93.35%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	0.5628	56.28%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4738	47.38%
P-glycoprotein inhibitior	-	0.7683	76.83%
P-glycoprotein substrate	+	0.5265	52.65%
CYP3A4 substrate	+	0.6597	65.97%
CYP2C9 substrate	-	0.6986	69.86%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.9271	92.71%
CYP2C19 inhibition	-	0.9330	93.30%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.8830	88.30%
CYP2C8 inhibition	+	0.7946	79.46%
CYP inhibitory promiscuity	-	0.7188	71.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7023	70.23%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.8192	81.92%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	+	0.5863	58.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4085	40.85%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9312	93.12%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9397	93.97%
Acute Oral Toxicity (c)	III	0.5734	57.34%
Estrogen receptor binding	+	0.7938	79.38%
Androgen receptor binding	+	0.5929	59.29%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	+	0.5690	56.90%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	+	0.7690	76.90%
Honey bee toxicity	-	0.7149	71.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.8289	82.89%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.62%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.55%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.52%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.53%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.12%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.72%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.11%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.27%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.90%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL3194	P02766	Transthyretin	84.45%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.81%	93.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.55%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.35%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	81.88%	98.35%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Cupressus sempervirens

Dianthus caryophyllus