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Kotschyanoside D
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Stigmastane
| Canonical Smiles | OC[C@H]1OC(O[C@H]2CC[C@]3([C@H](C2)[C@@H](O)C(=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/C35H58O11/c1-15(2)35(17(4)46-35)24(38)11-16(3)26-22(37)13-20-25-19(8-10-34(20,26)6)33(5)9-7-18(12-21(33)27(39)29(25)41)44-32-31(43)30(42)28(40)23(14-36)45-32/h15-28,30-32,36-40,42-43H,7-14H2,1-6H3/t16-,17+,18+,19+,20+,21-,22+,23-,24+,25-,26-,27-,28-,30+,31-,32?,33-,34+,35-/m1/s1 |
| InChIKey | PMPZWMLJIOVXJA-QQKVYYEFSA-N |
| Formula | C35H58O11 |
| HBA | 11 |
| HBD | 7 |
| MW | 654.84 |
| Rotatable Bonds | 8 |
| TPSA | 189.67 |
| LogP | 1.15 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 654.4 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Vernonia kotschyana | Asteraceae | Plantae | 3032568 |
Showing of synonyms
Kotschyanoside D
Pubchem:
171117826
No compound-protein relationship available.
SMILES: O1CC1CCCC2CCC(C23)C4C(CC3)C5C(CC4=O)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 654.84 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)CC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 654.84 g/mol
SMILES: O1CC1CCCC2CCC(C23)C4C(CC3)C5C(CC4=O)CCCC5
Level: 1
Mol. Weight: 654.84 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)CC4C3CCCC4
Level: 0
Mol. Weight: 654.84 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 654.84 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 654.84 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.47
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.13
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 37.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.54
- Plasma Protein Binding
- 76.92
- 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
- 4.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.12
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.21
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.54
- 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
- -70647.44
- Rat (Acute)
- 4.69
- Rat (Chronic Oral)
- 3.54
- Fathead Minnow
- 102.09
- 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
- 4999.62
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.6
- Log(P)
- 2.03
- Log S
- -3.26
- Log(Vapor Pressure)
- -112.06
- Melting Point
- 186.57
- pKa Acid
- 4.71
- pKa Basic
- 4.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7845 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7825 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7303 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7267 |