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Kaempferol-3-sophoroside-7-glucoside
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1 |
| InChIKey | MBFNAZBJKVFNKZ-JGPRCQAHSA-N |
| Formula | C33H40O21 |
| HBA | 21 |
| HBD | 13 |
| MW | 772.66 |
| Rotatable Bonds | 10 |
| TPSA | 348.58 |
| LogP | -4.95 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 772.21 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Equisetum ramosissimum | Equisetaceae | Plantae | 195849 |
| 2 | Erucaria hispanica | Brassicaceae | Plantae | 308317 |
| 3 | Morettia philaeana | Brassicaceae | Plantae | 369026 |
Showing of synonyms
Kaempferol-3-sophoroside-7-glucoside
Kaempferol 3-sophoroside-7-glucoside
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
55136-76-0
DTXSID401341603
GLXC-19144
HY-N5117
MSK170621
AKOS040760498
FS-7169
DA-64696
Kaempferol 3-O-sophoroside 7-O-glucoside
XK161853
CS-0032433
E80722
Kaempferol 3-sophoroside-7-glucosideKaempferol-3-sophoroside-7-glucoside
3-[(2-O-?-D-Glucopyranosyl-?-D-glucopyranosyl)oxy]-7-(?-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Kae mpferol 3-O-sophoroside-7-O-?-D-glucopyranoside
3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5-HYDROXY-2-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE
- Marzouk M. (2016). Flavonoid constituents and cytotoxic activity of Erucaria hispanica (L.) Druce growing wild in Egypt. Arabian Journal of Chemistry, 2016, 9, S411-S415. [View]
- Marzouk M, Hussien S, et al. (2012). Flavonoid constituents from Morettia philaena (Del.) DC. and their antimicrobial activity. Journal of Applied Sciences Research, 2012,8(3),1484-1489.. [View]
- Saleh NAM, Abdalla MF (1980). The flavonoids of Equisetum ramosissimum. Phytochemistry,1980,19,987. [View]
CPRiL:
416394
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 772.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 7.530
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1828.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.660
- Plasma Protein Binding
- 56.1
- 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
- 4.230
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -42.320
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.940
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.380
- 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
- -3311350.570
- Rat (Acute)
- 2.590
- Rat (Chronic Oral)
- 4.850
- Fathead Minnow
- 4188.220
- 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
- 365625.850
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -1.930
- Log(P)
- -2.34
- Log S
- -3.94
- Log(Vapor Pressure)
- -11968.18
- Melting Point
- 244.84
- pKa Acid
- -52.79
- pKa Basic
- 7.6
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7849 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7849 |
| Protease Do-like 2, chloroplastic | O82261 | DEGP2_ARATH | Arabidopsis thaliana | 5 | 0.7846 |
| Protease Do-like 2, chloroplastic | O82261 | DEGP2_ARATH | Arabidopsis thaliana | 5 | 0.7846 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7764 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7764 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7700 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7700 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7661 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7661 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7643 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7643 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7475 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7475 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7313 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7313 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7018 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7018 |