Luteolin rutinoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	1c8cd3d6-037b-42f7-818d-7f9b3abad607
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1
InChI Key	MGYBYJXAXUBTQF-TWJLCPPASA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₃₀O₁₅
Molecular Weight	594.50 g/mol
Exact Mass	594.15847025 g/mol
Topological Polar Surface Area (TPSA)	245.00 Å²
XlogP	-1.10
Atomic LogP (AlogP)	-1.39
H-Bond Acceptor	15
H-Bond Donor	9
Rotatable Bonds	6

Synonyms

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Luteolin rutinoside

SCHEMBL3424344

CHEBI:176375

LMPK12110658

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5564	55.64%
Caco-2	-	0.9071	90.71%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7477	74.77%
OATP2B1 inhibitior	-	0.5626	56.26%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7296	72.96%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	+	0.6186	61.86%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	0.7038	70.38%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.9249	92.49%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.8673	86.73%
CYP2C8 inhibition	+	0.7309	73.09%
CYP inhibitory promiscuity	-	0.6787	67.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7198	71.98%
Micronuclear	+	0.7192	71.92%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9325	93.25%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.9116	91.16%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.7173	71.73%
Androgen receptor binding	+	0.5414	54.14%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4817	48.17%
Aromatase binding	+	0.5557	55.57%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.7108	71.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.8993	89.93%

Targets

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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	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.61%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.36%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.31%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.13%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.65%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.10%	97.36%
CHEMBL3194	P02766	Transthyretin	88.09%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.64%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.39%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.04%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	82.40%	93.31%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.72%	80.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.33%	93.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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