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Cocculoside
- Family: Plantae - Loganiaceae
- Kingdom: Plantae
- Class: Iridoid
| Canonical Smiles | COC(C[C@@H]1[C@H](C=C)[C@H](OC=C1C(=O)OC1C[C@H]2[C@@H]([C@H]1C)C(OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC |
|---|---|
| InChI | InChI=1S/C35H52O20/c1-6-14-15(8-22(46-3)47-4)17(11-49-32(14)54-34-28(42)26(40)24(38)20(9-36)52-34)31(45)51-19-7-16-18(30(44)48-5)12-50-33(23(16)13(19)2)55-35-29(43)27(41)25(39)21(10-37)53-35/h6,11-16,19-29,32-43H,1,7-10H2,2-5H3/t13-,14-,15+,16+,19?,20+,21+,23+,24+,25+,26-,27-,28+,29+,32+,33?,34-,35-/m0/s1 |
| InChIKey | DNZCAZQBJHUVDX-YVZKITKGSA-N |
| Formula | C35H52O20 |
| HBA | 20 |
| HBD | 8 |
| MW | 792.78 |
| Rotatable Bonds | 14 |
| TPSA | 288.28 |
| LogP | -3.12 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 792.31 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Strychnos cocculoides | Loganiaceae | Plantae | 1040870 |
Showing of synonyms
Cocculoside
Pubchem:
102024976
No compound-protein relationship available.
SMILES: O1CCCCC1OC(CC2)OC=C2C(=O)OC(C3)CC(C34)C(OC=C4)OC5CCCCO5
Level: 3
Mol. Weight: 792.78 g/mol
SMILES: C1CCOC=C1C(=O)OC(C2)CC(C23)C(OC=C3)OC4CCCCO4
Level: 2
Mol. Weight: 792.78 g/mol
SMILES: C1=COCC(C12)CC(C2)OC(=O)C3=COC(CC3)OC4CCCCO4
Level: 2
Mol. Weight: 792.78 g/mol
SMILES: C1CCOC=C1C(=O)OC(C2)CC(C23)COC=C3
Level: 1
Mol. Weight: 792.78 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 792.78 g/mol
SMILES: O1C=CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 792.78 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 792.78 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 792.78 g/mol
SMILES: C1=COCCC1
Level: 0
Mol. Weight: 792.78 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 15.650
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2805.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 62.13
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.820
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -69.320
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.660
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.750
- 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
- -5093059.850
- Rat (Acute)
- 3.470
- Rat (Chronic Oral)
- 5.310
- Fathead Minnow
- 6436.300
- 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
- 568303.170
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 0.570
- Log(P)
- -1.56
- Log S
- -1.88
- Log(Vapor Pressure)
- -18593.71
- Melting Point
- 199.85
- pKa Acid
- -90.55
- pKa Basic
- 1.04
| 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 | 0.8952 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8952 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7810 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7810 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7125 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7125 |