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Kotschyanoside B
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Stigmastane
| Canonical Smiles | O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@H]2[C@@H](C[C@@H]([C@@]1(O[C@H]1C)C(C)C)O)C)O)C)C |
|---|---|
| InChI | InChI=1S/C29H48O6/c1-14(2)29(16(4)35-29)22(32)11-15(3)24-21(31)13-19-23-18(8-10-28(19,24)6)27(5)9-7-17(30)12-20(27)25(33)26(23)34/h14-25,30-33H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-,24-,25-,27-,28+,29-/m1/s1 |
| InChIKey | IZHOLTYATPRIHN-HKCNVDPLSA-N |
| Formula | C29H48O6 |
| HBA | 6 |
| HBD | 4 |
| MW | 492.7 |
| Rotatable Bonds | 5 |
| TPSA | 110.52 |
| LogP | 3.33 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 492.35 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Vernonia kotschyana | Asteraceae | Plantae | 3032568 |
Showing of synonyms
Kotschyanoside B
Pubchem:
171117824
No compound-protein relationship available.
SMILES: O1CC1CCCC2CCC(C23)C4C(CC3)C5C(CC4=O)CCCC5
Level: 1
Mol. Weight: 492.7 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)CC4C3CCCC4
Level: 0
Mol. Weight: 492.7 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 492.7 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.06
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.89
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 67.89
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.75
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.91
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -337.85
- Rat (Acute)
- 4.07
- Rat (Chronic Oral)
- 2.42
- Fathead Minnow
- 3.63
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 478.03
- Hydration Free Energy
- -3.01
- Log(D) at pH=7.4
- 3.2
- Log(P)
- 3.91
- Log S
- -3.99
- Log(Vapor Pressure)
- -9.38
- Melting Point
- 183.22
- pKa Acid
- 5.47
- pKa Basic
- 4.6
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.9161 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7919 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7860 |
| Alpha amylase | B8CZ54 | B8CZ54_HALOH | Halothermothrix orenii | 3 | 0.7857 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7836 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7579 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7481 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7446 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7354 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 3 | 0.7154 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7078 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7004 |