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Luteolin 7-O-(rhamnosyl-(1→2)-glucoside)-3 ́-O-(glucosyl-(1→2)-rhamnoside)

Family: Plantae - Asparagaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonoid Glycoside

Canonical Smiles	OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O[C@H]2OC(C)[C@@H](C([C@H]2O[C@H]2OC(CO)[C@@H](C([C@H]2O)O)O)O)O)O)C([C@H]([C@@H]1O)C)O[C@@H]1OC(C)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C40H52O23/c1-12-26(46)23(10-41)61-39(35(12)62-37-33(53)30(50)27(47)13(2)55-37)57-16-7-18(44)25-19(45)9-20(58-22(25)8-16)15-4-5-17(43)21(6-15)59-40-36(32(52)28(48)14(3)56-40)63-38-34(54)31(51)29(49)24(11-42)60-38/h4-9,12-14,23-24,26-44,46-54H,10-11H2,1-3H3/t12-,13?,14?,23?,24?,26-,27+,28-,29-,30?,31?,32?,33-,34+,35?,36+,37-,38+,39+,40+/m0/s1
InChIKey	VYNCURRLRYRTSZ-VEUFBLCPSA-N
Formula	C₄₀H₅₂O₂₃
HBA	23
HBD	13
MW	900.83
Rotatable Bonds	11
TPSA	367.04
LogP	-3.79
Number Rings	7
Number Aromatic Rings	3
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.62
Exact Mass	900.29
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Hyacinthoides lingulata	Asparagaceae	Plantae	81761

Showing of synonyms

Hanfer M, Benramdane Z, et al. (2022). Chemical constituents, in vitro anti-inflammatory, antioxidant and hemostatic activities of the n butanol extract of Hyacinthoides lingulata (Poir.) Rothm. Natural product research, 2022, 36(12), 3124-3128. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(OCCC2)Oc(cc3)cc(c34)oc(cc4=O)-c5cc(ccc5)OC(OCCC6)C6OC7CCCCO7

Level: 5

Mol. Weight: 900.83 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(cc3=O)-c4cc(ccc4)OC(OCCC5)C5OC6CCCCO6

Level: 4

Mol. Weight: 900.83 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)Oc(cc3)cc(c34)oc(cc4=O)-c5cc(ccc5)OC6CCCCO6

Level: 4

Mol. Weight: 900.83 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 900.83 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 900.83 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(cc3=O)-c4cc(ccc4)OC5CCCCO5

Level: 3

Mol. Weight: 900.83 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 900.83 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 900.83 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC4CCCCO4

Level: 2

Mol. Weight: 900.83 g/mol

SMILES: c1ccccc1OC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 900.83 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 900.83 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 900.83 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 900.83 g/mol

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 900.83 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 900.83 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 900.83 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 900.83 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.56
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 954.92
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 125661.41

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.7
Plasma Protein Binding: 36.91
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 5.5
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -2915.45
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.45
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.06
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -228065776.73
Rat (Acute): 2.77
Rat (Chronic Oral): 5.3
Fathead Minnow: 287892.98
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 25644270.33
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3.99
Log(P): -1.45
Log S: -4.67
Log(Vapor Pressure): -844354.39
Melting Point: 232.89
pKa Acid: -6084.42
pKa Basic: -21.67

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7966
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	4	0.7275
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	3	0.7148
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7093
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7080
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7026

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