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Asphodoside D
- Family: Plantae - Liliaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Anthraquinone
| Canonical Smiles | Cc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)c(cc1)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O |
|---|---|
| InChI | InChI=1S/C35H28O12/c1-12-8-17-24(19(37)9-12)32(44)25-16(35(17,46)34-33(45)30(42)21(39)11-47-34)7-6-15(28(25)40)22-13(2)10-20(38)26-27(22)29(41)14-4-3-5-18(36)23(14)31(26)43/h3-10,21,30,33-34,36-40,42,45-46H,11H2,1-2H3/t21-,30-,33+,34-,35+/m0/s1 |
| InChIKey | GGCHFIVWBMPSGW-CFBBUZOLSA-N |
| Formula | C35H28O12 |
| HBA | 12 |
| HBD | 8 |
| MW | 640.6 |
| Rotatable Bonds | 2 |
| TPSA | 222.28 |
| LogP | 1.83 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.23 |
| Exact Mass | 640.16 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asphodelus microcarpus | Liliaceae | Plantae | 49697 |
Showing of synonyms
Asphodoside D
Pubchem:
102144710
No compound-protein relationship available.
SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3-c(c4)ccc(c45)C(C6CCCCO6)c7c(C5=O)cccc7
Level: 2
Mol. Weight: 640.6 g/mol
SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3-c(c4)ccc(c45)Cc6c(C5=O)cccc6
Level: 1
Mol. Weight: 640.6 g/mol
SMILES: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4
Level: 1
Mol. Weight: 640.6 g/mol
SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3
Level: 0
Mol. Weight: 640.6 g/mol
SMILES: c1cccc(c12)Cc3c(C2=O)cccc3
Level: 0
Mol. Weight: 640.6 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 640.6 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -6.38
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.15
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 74.38
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 87.29
- 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
- 9.11
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.91
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.87
- 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
- -131639.66
- Rat (Acute)
- 2.66
- Rat (Chronic Oral)
- 5.1
- Fathead Minnow
- 182.18
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 6938.95
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.64
- Log(P)
- 4.57
- Log S
- -5.5
- Log(Vapor Pressure)
- -303.81
- Melting Point
- 264.63
- pKa Acid
- 5.58
- pKa Basic
- 4.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8918 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8918 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7991 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7991 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 3 | 0.7221 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 3 | 0.7221 |