Select a section from the left sidebar
Aloeresin E
- Family: Plantae - Asphodelaceae
- Kingdom: Plantae
- Class: Chromone
| Canonical Smiles | OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccccc1)c1c(OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(CC(=O)C)cc2=O)C |
|---|---|
| InChI | InChI=1S/C34H38O15/c1-15-10-20(47-34-30(44)28(42)26(40)22(14-36)48-34)25(31-24(15)19(38)12-18(45-31)11-16(2)37)32-33(29(43)27(41)21(13-35)46-32)49-23(39)9-8-17-6-4-3-5-7-17/h3-10,12,21-22,26-30,32-36,40-44H,11,13-14H2,1-2H3/b9-8+/t21-,22+,26+,27-,28-,29+,30+,32+,33-,34?/m0/s1 |
| InChIKey | QOGNEZKTQHDWEZ-SORDWFMASA-N |
| Formula | C34H38O15 |
| HBA | 15 |
| HBD | 7 |
| MW | 686.66 |
| Rotatable Bonds | 10 |
| TPSA | 242.88 |
| LogP | -0.81 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 686.22 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aloe peglerae | Asphodelaceae | Plantae | 1236639 |
Showing of synonyms
Aloeresin E
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OC(CCCO2)C2c(c(c34)occc3=O)c(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 686.66 g/mol
SMILES: c1ccccc1C=CC(=O)OC(CCCO2)C2c(ccc3)c(c34)occc4=O
Level: 2
Mol. Weight: 686.66 g/mol
SMILES: O=c1ccoc(c12)c(C3CCCCO3)c(cc2)OC4CCCCO4
Level: 2
Mol. Weight: 686.66 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 686.66 g/mol
SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 686.66 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)C3CCCCO3
Level: 1
Mol. Weight: 686.66 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 686.66 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 686.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 686.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.38
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.400
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 141.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.910
- Plasma Protein Binding
- 79.07
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.590
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -2.180
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.840
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.140
- 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
- -255571.730
- Rat (Acute)
- 2.960
- Rat (Chronic Oral)
- 4.710
- Fathead Minnow
- 336.350
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 21736.560
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 0.700
- Log(P)
- -0.57
- Log S
- -3.6
- Log(Vapor Pressure)
- -751.89
- Melting Point
- 184.75
- pKa Acid
- 3.27
- pKa Basic
- 3.19
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.8294 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.8294 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8263 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8263 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8085 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8085 |
| tyrosine--tRNA ligase | Q4QFJ7 | Q4QFJ7_LEIMA | Leishmania major | 3 | 0.7900 |
| tyrosine--tRNA ligase | Q4QFJ7 | Q4QFJ7_LEIMA | Leishmania major | 3 | 0.7900 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7378 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7378 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7378 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7378 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 4 | 0.7322 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 4 | 0.7322 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7113 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7113 |