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Asphodoside E
- Family: Plantae - Liliaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Anthraquinone
| Canonical Smiles | OCc1cc(O)c2c(c1)[C@@](O)(c1ccc3c(c1O)C(=O)c1c([C@]3(O)C3O[C@H](CO)[C@@H]([C@H]([C@H]3O)O)O)cc(cc1O)C)c1c(C2=O)c(O)ccc1 |
|---|---|
| InChI | InChI=1S/C36H32O14/c1-13-7-18-25(21(40)8-13)31(45)27-16(36(18,49)34-33(47)32(46)29(43)23(12-38)50-34)5-6-17(28(27)42)35(48)15-3-2-4-20(39)24(15)30(44)26-19(35)9-14(11-37)10-22(26)41/h2-10,23,29,32-34,37-43,46-49H,11-12H2,1H3/t23-,29+,32-,33-,34?,35+,36+/m1/s1 |
| InChIKey | QZRROKPCMGVLEO-LSKZQVIMSA-N |
| Formula | C36H32O14 |
| HBA | 14 |
| HBD | 11 |
| MW | 688.64 |
| Rotatable Bonds | 4 |
| TPSA | 265.9 |
| LogP | -0.24 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.28 |
| Exact Mass | 688.18 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asphodelus microcarpus | Liliaceae | Plantae | 49697 |
Showing of synonyms
Asphodoside E
Pubchem:
162817161
No compound-protein relationship available.
SMILES: c1cccc(C2=O)c1C(C3CCCCO3)c(c24)ccc(c4)C(c(c56)cccc6)c7c(C5=O)cccc7
Level: 2
Mol. Weight: 688.64 g/mol
SMILES: c1cccc(C2=O)c1C(c(c23)cccc3)c(c4)ccc(c45)Cc6c(C5=O)cccc6
Level: 1
Mol. Weight: 688.64 g/mol
SMILES: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4
Level: 1
Mol. Weight: 688.64 g/mol
SMILES: c1cccc(c12)Cc3c(C2=O)cccc3
Level: 0
Mol. Weight: 688.64 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 688.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.03
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.3
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 297.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 70.07
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
Excretion
- Clearance
- 7.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -5.1
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.06
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.34
- 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
- -533415.09
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 5.36
- Fathead Minnow
- 685.5
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 51735.26
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.1
- Log(P)
- 2.85
- Log S
- -4.24
- Log(Vapor Pressure)
- -1732.1
- Melting Point
- 187.13
- pKa Acid
- 3.92
- pKa Basic
- 6.8
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional regulator QacR | P0A0N3 | QACR_STAAM | Staphylococcus aureus | 3 | 0.7900 |
| HTH-type transcriptional regulator QacR | P0A0N3 | QACR_STAAM | Staphylococcus aureus | 3 | 0.7900 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7842 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7842 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.7501 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.7501 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7383 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7383 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7310 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7310 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7094 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7094 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7059 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7059 |