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Eleuthoside B
- Family: Plantae - Iridaceae
- Kingdom: Plantae
-
Class: Polyketide
- Subclass: Polyketide Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c4[C@@H](C)OC(=O)c4cc4c3c(OC)ccc4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C26H32O14/c1-9-15-11(24(34)37-9)6-10-4-3-5-12(35-2)16(10)23(15)40-26-22(33)20(31)18(29)14(39-26)8-36-25-21(32)19(30)17(28)13(7-27)38-25/h3-6,9,13-14,17-22,25-33H,7-8H2,1-2H3/t9-,13-,14-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1 |
| InChIKey | PAEOIXITAYMQRF-ZAEQARNUSA-N |
| Formula | C26H32O14 |
| HBA | 14 |
| HBD | 7 |
| MW | 568.53 |
| Rotatable Bonds | 7 |
| TPSA | 214.06 |
| LogP | -1.92 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 568.18 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eleutherine bulbosa | Iridaceae | Plantae | 1210469 |
Showing of synonyms
Eleuthoside B
194851-33-7
UHA85133
Eleuthoside B, >=95% (LC/MS-ELSD)
(R)-5-Methoxy-3-methyl-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)naphtho[2,3-c]furan-1(3H)-one
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c(c34)COC3=O)c5c(c4)cccc5
Level: 2
Mol. Weight: 568.53 g/mol
SMILES: c1cccc(c2)c1c(c(c23)COC3=O)OC4CCCCO4
Level: 1
Mol. Weight: 568.53 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 568.53 g/mol
SMILES: O=C1OCc(c12)cc3c(c2)cccc3
Level: 0
Mol. Weight: 568.53 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 568.53 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.100
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.010
- Plasma Protein Binding
- 78.69
- 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
- 2.680
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.590
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.640
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.130
- 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
- -4766.330
- Rat (Acute)
- 2.670
- Rat (Chronic Oral)
- 3.950
- Fathead Minnow
- 10.770
- 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
- 540.300
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.010
- Log(P)
- -1.14
- Log S
- -2.24
- Log(Vapor Pressure)
- -12.62
- Melting Point
- 185.38
- pKa Acid
- 4.72
- pKa Basic
- 3.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8165 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7694 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7669 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7540 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7344 |
| Oxygenase | Q194P4 | Q194P4_STRAA | Streptomyces argillaceus | 3 | 0.7287 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7164 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 2 | 0.7151 |