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Kaempferol 3-O-aphla-L-rhamnopyranosyl(1'''→6'')-beta-D-galactopyranoside-7-O-beta-D-glucopyranosyl(1'''''→2'''')-glucopyranoside

Family: Plantae - Chenopodiaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2OC(COC3CC(C)C(C(C3O)O)O)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
InChI	InChI=1S/C40H52O24/c1-12-6-18(24(46)29(51)23(12)45)57-11-21-27(49)31(53)34(56)39(62-21)63-36-28(50)22-16(44)7-15(8-17(22)59-35(36)13-2-4-14(43)5-3-13)58-40-37(32(54)26(48)20(10-42)61-40)64-38-33(55)30(52)25(47)19(9-41)60-38/h2-5,7-8,12,18-21,23-27,29-34,37-49,51-56H,6,9-11H2,1H3
InChIKey	LJMDZZYALXVJSS-UHFFFAOYSA-N
Formula	C₄₀H₅₂O₂₄
HBA	24
HBD	15
MW	916.83
Rotatable Bonds	12
TPSA	398.27
LogP	-5.43
Number Rings	7
Number Aromatic Rings	3
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.62
Exact Mass	916.28
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Suaeda maritima	Chenopodiaceae	Plantae	126913

Showing of synonyms

Abd El-Latif R.R, Mansour R.M, et al. (2014). Three new flavonol glycosides from Suaeda maritima. Journal of Asian natural products research, 2014, 16(5), 434-9. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC(OCCC6)C6OC7CCCCO7

Level: 5

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC(OCCC5)C5OC6CCCCO6

Level: 4

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 916.83 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cc(cc4)OC(OCCC5)C5OC6CCCCO6

Level: 4

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 916.83 g/mol

SMILES: O1CCCCC1Oc(c2=O)coc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 916.83 g/mol

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

Level: 3

Mol. Weight: 916.83 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 916.83 g/mol

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

Level: 2

Mol. Weight: 916.83 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 916.83 g/mol

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

Level: 2

Mol. Weight: 916.83 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 916.83 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 916.83 g/mol

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

Level: 1

Mol. Weight: 916.83 g/mol

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

Level: 1

Mol. Weight: 916.83 g/mol

SMILES: O1CCCCC1COC2CCCCC2

Level: 1

Mol. Weight: 916.83 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 916.83 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 916.83 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 916.83 g/mol

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 916.83 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 916.83 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.59
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1634.06
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 214459.08

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.65
Plasma Protein Binding: -23.24
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: 4.56
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4980.15
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.71
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.05
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: -389226435.3
Rat (Acute): 2.85
Rat (Chronic Oral): 5.7
Fathead Minnow: 491325.6
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: 43769747.92
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -15.49
Log(P): -2.4
Log S: -3.48
Log(Vapor Pressure): -1441244.7
Melting Point: 228.52
pKa Acid: -10433.8
pKa Basic: -60.87

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	4	0.7355
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7316
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7087

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