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Kotschyanoside C
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Stigmastane
| Canonical Smiles | OC[C@H]1OC(O[C@H]2CC[C@]3([C@H](C2)CC(=O)[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@@H]([C@H]3[C@@H](C[C@@H]([C@@]2(O[C@H]2C)C(C)C)O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C35H58O10/c1-16(2)35(18(4)45-35)26(39)11-17(3)28-24(38)14-22-27-21(8-10-34(22,28)6)33(5)9-7-20(12-19(33)13-23(27)37)43-32-31(42)30(41)29(40)25(15-36)44-32/h16-22,24-32,36,38-42H,7-15H2,1-6H3/t17-,18+,19-,20+,21+,22+,24+,25-,26+,27-,28-,29-,30+,31-,32?,33+,34+,35-/m1/s1 |
| InChIKey | IYVPINFYGMNYDB-IIIYLPKUSA-N |
| Formula | C35H58O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 638.84 |
| Rotatable Bonds | 8 |
| TPSA | 169.44 |
| LogP | 2.18 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 638.4 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Vernonia kotschyana | Asteraceae | Plantae | 3032568 |
Showing of synonyms
Kotschyanoside C
Pubchem:
171117825
No compound-protein relationship available.
SMILES: O1CC1CCCC2CCC(C23)C4C(CC3)C5C(CC4=O)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 638.84 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)CC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 638.84 g/mol
SMILES: O1CC1CCCC2CCC(C23)C4C(CC3)C5C(CC4=O)CCCC5
Level: 1
Mol. Weight: 638.84 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)CC4C3CCCC4
Level: 0
Mol. Weight: 638.84 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 638.84 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 638.84 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.26
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.09
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 24.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.58
- Plasma Protein Binding
- 78.53
- 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
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.59
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.11
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.65
- 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
- -46148.73
- Rat (Acute)
- 4.7
- Rat (Chronic Oral)
- 3.35
- Fathead Minnow
- 72.5
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 2548.93
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.9
- Log(P)
- 2.44
- Log S
- -3.82
- Log(Vapor Pressure)
- -43.61
- Melting Point
- 193.13
- pKa Acid
- 5.19
- pKa Basic
- 5.13
| 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 | 0.7873 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7814 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7218 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7169 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7083 |