Kaempferol 3-O-[alpha-rhamnosyl-(1→2)]-[alpha-rhamnosyl-(1→4)]-beta-glucoside-7-O-alpha-rhamnoside - Compound Card

Kaempferol 3-O-[alpha-rhamnosyl-(1→2)]-[alpha-rhamnosyl-(1→4)]-beta-glucoside-7-O-alpha-rhamnoside

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Kaempferol 3-O-[alpha-rhamnosyl-(1→2)]-[alpha-rhamnosyl-(1→4)]-beta-glucoside-7-O-alpha-rhamnoside

Structure
Zoomed Structure
  • Family: Plantae - Moringaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles Oc1ccc(cc1)c1oc2cc(OC3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1OC1O[C@H](COC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11-,12-,13-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30+,31+,32-,35+,36?,37?,38?,39?/m1/s1
InChIKey HRPKYCPCIPYAQZ-NYMDYPQTSA-N
Formula C39H50O23
HBA 23
HBD 13
MW 886.81
Rotatable Bonds 10
TPSA 367.04
LogP -4.04
Number Rings 7
Number Aromatic Rings 3
Heavy Atom Count 62
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 886.27
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Moringa oleifera Moringaceae Plantae 3735

Showing of synonyms

  • Manguro LO, Lemmen P. (2007). Phenolics of Moringa oleifera leaves.. Natural Product Research,2007,21(1),56-68. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cc(cc6)OC7CCCCO7

Level: 5

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 886.81 g/mol

Structure

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

Level: 4

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6

Level: 4

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 886.81 g/mol

Structure

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

Level: 3

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 886.81 g/mol

Structure

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

Level: 3

Mol. Weight: 886.81 g/mol

Structure

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

Level: 3

Mol. Weight: 886.81 g/mol

Structure

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

Level: 3

Mol. Weight: 886.81 g/mol

Structure

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

Level: 2

Mol. Weight: 886.81 g/mol

Structure

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

Level: 2

Mol. Weight: 886.81 g/mol

Structure

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

Level: 2

Mol. Weight: 886.81 g/mol

Structure

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

Level: 2

Mol. Weight: 886.81 g/mol

Structure

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

Level: 2

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 886.81 g/mol

Structure

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

Level: 1

Mol. Weight: 886.81 g/mol

Structure

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

Level: 1

Mol. Weight: 886.81 g/mol

Structure

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

Level: 1

Mol. Weight: 886.81 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 886.81 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 886.81 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 886.81 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 886.81 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 886.81 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
567.520
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
75023.91

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.720
Plasma Protein Binding
44.8
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
5.710
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-1736.850
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.650
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.440
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
-136160767.320
Rat (Acute)
2.600
Rat (Chronic Oral)
5.540
Fathead Minnow
171882.280
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
15307186.360
Hydration Free Energy
-2.920
Log(D) at pH=7.4
-2.040
Log(P)
-1.94
Log S
-4.12
Log(Vapor Pressure)
-503969.52
Melting Point
248.46
pKa Acid
-3609.52
pKa Basic
0.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.8857
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.8857
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 4 0.8194
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 4 0.8194
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7924
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7924
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7661
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7661
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7657
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7657
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7475
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7475
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7312
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7312
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7195
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7195
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7139
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7139
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7127
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7127
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7009
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7009

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