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Isoeleuthoside C
- Family: Plantae - Iridaceae
- Kingdom: Plantae
-
Class: Polyketide
- Subclass: Polyketide Glycoside
| Canonical Smiles | OCC1OC(OCC2OC(Oc3c4C[C@@H](C)O[C@@H](c4c(c4c3cccc4OC)O)C)C(C(C2O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3/t10-,11-,15?,16?,19?,20?,22?,23?,24?,25?,27?,28?/m1/s1 |
| InChIKey | DQADLVALMLHXPO-FVCMXJNGSA-N |
| Formula | C28H38O14 |
| HBA | 14 |
| HBD | 8 |
| MW | 598.6 |
| Rotatable Bonds | 7 |
| TPSA | 217.22 |
| LogP | -1.42 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 598.23 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eleutherine bulbosa | Iridaceae | Plantae | 1210469 |
Showing of synonyms
Isoeleuthoside C
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)Oc3c(CCOC4)c4cc(c35)cccc5
Level: 2
Mol. Weight: 598.6 g/mol
SMILES: c1cccc(c12)cc3c(CCOC3)c2OC4CCCCO4
Level: 1
Mol. Weight: 598.6 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 598.6 g/mol
SMILES: c1cccc(c12)cc3c(c2)CCOC3
Level: 0
Mol. Weight: 598.6 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 598.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.14
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 5.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.88
- Plasma Protein Binding
- 0.16
- 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
- 5.94
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.88
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.53
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.58
- 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
- -10046.26
- Rat (Acute)
- 2.67
- Rat (Chronic Oral)
- 4.1
- Fathead Minnow
- 22.67
- 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
- 404.95
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.08
- Log(P)
- -0.42
- Log S
- -3.02
- Log(Vapor Pressure)
- -11.73
- Melting Point
- 168.1
- pKa Acid
- 4.28
- pKa Basic
- 5.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 3 | 0.8715 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8385 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8078 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7473 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7399 |
| Replicase polyprotein 1ab | P0C6X7 | R1AB_CVHSA | Human SARS coronavirus | 4 | 0.7350 |
| Poly [ADP-ribose] polymerase 1 | P09874 | PARP1_HUMAN | Homo sapiens | 3 | 0.7183 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7151 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7093 |