Kaempferol 3-O-(2''-alpha-L-rhamnopyranosyl)-beta-L-arabinopyranoside-7-O-alpha-L-rhamnopyranoside- 4'-O-beta-D-glucopyranoside
- Family: Plantae - Matthioleae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
Canonical Smiles | OC[C@@H]1O[C@H](Oc2ccc(cc2)c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)cc(c3c(=O)c2O[C@@H]2OC[C@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O |
---|---|
InChI | InChI=1S/C38H48O23/c1-11-21(42)26(47)29(50)35(54-11)57-15-7-16(40)20-18(8-15)58-32(13-3-5-14(6-4-13)56-37-31(52)28(49)24(45)19(9-39)59-37)33(25(20)46)60-38-34(23(44)17(41)10-53-38)61-36-30(51)27(48)22(43)12(2)55-36/h3-8,11-12,17,19,21-24,26-31,34-45,47-52H,9-10H2,1-2H3/t11-,12-,17+,19-,21-,22-,23+,24-,26+,27+,28+,29+,30+,31-,34-,35-,36-,37-,38-/m0/s1 |
InChIKey | VPCRMNLLONKMPQ-LYTZJHTDSA-N |
Formula | C38H48O23 |
HBA | 23 |
HBD | 13 |
MW | 872.78 |
Rotatable Bonds | 10 |
TPSA | 367.04 |
LogP | -4.78 |
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 | Matthiola livida | Matthioleae | Plantae | 691258 |
Showing of synonyms
- Marzouk M.M, Al-Nowaihi A.S.M, et al. (2010). Chemosystematic studies on certain species of the family Brassicaceae(Cruciferae) in Egypt. Biochemical Systematics and Ecology, 2010, 38(4), 680–685.. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(c(c3=O)OC(OCCC4)C4OC5CCCCO5)-c6ccc(cc6)OC7CCCCO7
Level: 5
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(c(c3=O)OC4CCCCO4)-c5ccc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)Oc(c3=O)c(oc(c34)cccc4)-c5ccc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5
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(cc2)cc(c23)oc(cc3=O)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
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: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)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: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: c1ccccc1OC2CCCCO2
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)
- -6.49
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 401.540
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 53298.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 63.54
- 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
- 4.070
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1233.310
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.050
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.170
- 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
- -96729876.940
- Rat (Acute)
- 2.710
- Rat (Chronic Oral)
- 5.680
- Fathead Minnow
- 122109.310
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 10872612.190
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -1.140
- Log(P)
- -2.67
- Log S
- -4.2
- Log(Vapor Pressure)
- -357926.04
- Melting Point
- 278.32
- pKa Acid
- -2542.89
- pKa Basic
- -0.16
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 | 3 | 0.9123 |
Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8600 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7803 |
5-methylthioadenosine/S-adenosylhomocysteine deaminase | Q7NZ90 | Q7NZ90_CHRVO | Chromobacterium violaceum | 3 | 0.7756 |
Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7752 |
Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7662 |
Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7224 |
Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7083 |
Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7070 |
GCN5-related N-acetyltransferase | B1YEL6 | B1YEL6_EXIS2 | Exiguobacterium sibiricum | 3 | 0.7006 |
Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7005 |