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Seco-tanapartholide B
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | CC(=O)C[C@@H]1C(=C)C(=O)O[C@@H]1[C@@H]1[C@@H](O)C=CC1=O |
|---|---|
| InChI | InChI=1S/C13H14O5/c1-6(14)5-8-7(2)13(17)18-12(8)11-9(15)3-4-10(11)16/h3-4,8-9,11-12,15H,2,5H2,1H3/t8-,9+,11-,12+/m1/s1 |
| InChIKey | NLIIVDIRTOEQOC-DMWPJOQESA-N |
| Formula | C13H14O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 250.25 |
| Rotatable Bonds | 3 |
| TPSA | 80.67 |
| LogP | 0.18 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.46 |
| Exact Mass | 250.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pentzia monodiana | Asteraceae | Plantae | 301874 |
Showing of synonyms
Seco-tanapartholide B
No compound-protein relationship available.
SMILES: C=C1C(=O)OC(C1)C2CC=CC2=O
Level: 1
Mol. Weight: 250.25 g/mol
SMILES: C=C1C(=O)OCC1
Level: 0
Mol. Weight: 250.25 g/mol
SMILES: O=C1C=CCC1
Level: 0
Mol. Weight: 250.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 38.13
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 5.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.69
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.82
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.47
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 0.46
- Rat (Acute)
- 3.44
- Rat (Chronic Oral)
- 2.12
- Fathead Minnow
- 3.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 342.36
- Hydration Free Energy
- -11.4
- Log(D) at pH=7.4
- -0.31
- Log(P)
- -0.71
- Log S
- -1.65
- Log(Vapor Pressure)
- -7.13
- Melting Point
- 181.3
- pKa Acid
- 5.3
- pKa Basic
- 4.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9191 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8409 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8105 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 3 | 0.7015 |