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Kaempferol-3-O-{[beta-D-xylopyranosyl(1→3)-alpha-L-rhamnopyranosyl(1→6)]-[alpha-L-rhamnopyranosyl(1→2)]}-beta-D-galactopyranoside

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
InChI	InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3/t11-,12-,17+,19+,21-,22-,23-,24-,26+,27-,28+,29+,30+,32+,34+,35+,36+,37+,38?/m0/s1
InChIKey	BMLXJHRQBRRIJE-LTOKPJPSSA-N
Formula	C₃₈H₄₈O₂₃
HBA	23
HBD	13
MW	872.78
Rotatable Bonds	10
TPSA	367.04
LogP	-4.08
Number Rings	7
Number Aromatic Rings	3
Heavy Atom Count	61
Formal Charge	0
Fraction CSP3	0.61
Exact Mass	872.26
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Astragalus caprinus	Leguminosae/Fabaceae	Plantae	1042474

Showing of synonyms

Semmar N, Jay M, et al. (2005). Chemotaxonomic analysis of Astragalus caprinus (Fabaceae) basedon the flavonic patterns. Biochemical Systematics and Ecology, 2005, 33(2), 187-200. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCCO4)C(O3)Oc(c5=O)c(-c6ccccc6)oc(c57)cccc7

Level: 5

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCCO4)C(O3)Oc(c5=O)coc(c56)cccc6

Level: 4

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 872.78 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OC(CO2)CCC2COC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 872.78 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 872.78 g/mol

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

Level: 2

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1COC(OCC2)CC2OC3CCCCO3

Level: 2

Mol. Weight: 872.78 g/mol

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

Level: 1

Mol. Weight: 872.78 g/mol

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

Level: 1

Mol. Weight: 872.78 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 872.78 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 872.78 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 872.78 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 872.78 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 872.78 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 872.78 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.64
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 373.850
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 49731.33

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.710
Plasma Protein Binding: 51.56
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: 7.280
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -1148.030
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.530
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.440
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: -90254405.970
Rat (Acute): 2.600
Rat (Chronic Oral): 4.990
Fathead Minnow: 113934.290
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: 10143952.780
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -0.980
Log(P): -1.35
Log S: -4.46
Log(Vapor Pressure): -333943.96
Melting Point: 226.34
pKa Acid: -2373.16
pKa Basic: 5.19

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9668
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.9270
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8719
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8578
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7648
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7598
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7224
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7117
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7019

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