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Eustomoside
- Family: Plantae - Caprifoliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Bisiridoid
Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2[C@H]2CO2)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O |
---|---|
InChI | InChI=1S/C16H22O11/c17-3-7-10(18)11(19)12(20)15(26-7)27-14-9(8-5-24-8)16(22)1-2-23-13(21)6(16)4-25-14/h4,7-12,14-15,17-20,22H,1-3,5H2/t7-,8-,9+,10-,11+,12-,14+,15+,16+/m1/s1 |
InChIKey | SASRTFVIQCGADD-YZYAHLETSA-N |
Formula | C16H22O11 |
HBA | 11 |
HBD | 5 |
MW | 390.34 |
Rotatable Bonds | 4 |
TPSA | 167.67 |
LogP | -3.26 |
Number Rings | 4 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 27 |
Formal Charge | 0 |
Fraction CSP3 | 0.81 |
Exact Mass | 390.12 |
Number of Lipinski Rule Violations | 1 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Scabiosa stellata | Caprifoliaceae | Plantae | 596806 |
Showing of synonyms
Eustomoside
Pubchem:
14543433
Zinc:
ZINC000238770165
No compound-protein relationship available.
SMILES: O=C1OCCC(C1=2)C(C3CO3)C(OC2)OC4CCCCO4
Level: 2
Mol. Weight: 390.34 g/mol
SMILES: O=C1OCCC(C1=2)CC(OC2)OC3CCCCO3
Level: 1
Mol. Weight: 390.34 g/mol
SMILES: C1OCC(C2CO2)C(C=13)CCOC3=O
Level: 1
Mol. Weight: 390.34 g/mol
SMILES: C1OCCC(C=12)CCOC2=O
Level: 0
Mol. Weight: 390.34 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 390.34 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 390.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.230
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.510
- Plasma Protein Binding
- 25.51
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.530
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.000
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.140
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.630
- 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
- -17.980
- Rat (Acute)
- 2.890
- Rat (Chronic Oral)
- 3.160
- Fathead Minnow
- 3.550
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 487.960
- Hydration Free Energy
- -11.220
- Log(D) at pH=7.4
- -2.540
- Log(P)
- -2.98
- Log S
- -0.97
- Log(Vapor Pressure)
- -13.44
- Melting Point
- 150.83
- pKa Acid
- 5.39
- pKa Basic
- 3.11
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8763 |
beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7806 |
Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7257 |
Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7099 |
Peptide deformylase 1B, chloroplastic/mitochondrial | Q9FUZ2 | DEF1B_ARATH | Arabidopsis thaliana | 3 | 0.7043 |