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Transtaganolide G
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Meroterpenoid
| Canonical Smiles | COC(=O)CC1=C[C@@H]2C(=O)OC3O[C@]41C([C@]23C)CC[C@]([C@@H]4C(=O)O)(C)C=C |
|---|---|
| InChI | InChI=1S/C20H24O7/c1-5-18(2)7-6-12-19(3)11-8-10(9-13(21)25-4)20(12,14(18)15(22)23)27-17(19)26-16(11)24/h5,8,11-12,14,17H,1,6-7,9H2,2-4H3,(H,22,23)/t11-,12?,14+,17?,18+,19+,20-/m1/s1 |
| InChIKey | VDZBODVHGVXMCG-QGIJALBHSA-N |
| Formula | C20H24O7 |
| HBA | 6 |
| HBD | 1 |
| MW | 376.41 |
| Rotatable Bonds | 4 |
| TPSA | 99.13 |
| LogP | 2.07 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 376.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thapsia transtagana | Apiaceae | Plantae | 512634 |
Showing of synonyms
Transtaganolide G
- Rubala JJ, Moreno-Dorado FJ, et al. (2007). A pyran-2-one and four meroterpenoids from Thapsia transtagana and their implication in the biosynthesis of transtaganolides. Phytochemistry,2007,68(19),2480-2486. [View]
Pubchem:
163038469
No compound-protein relationship available.
SMILES: O1C2OC(=O)C(C=C3)C2C(C134)CCCC4
Level: 0
Mol. Weight: 376.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.040
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.440
- Plasma Protein Binding
- 65.51
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.320
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.020
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.590
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.960
- 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
- 0.870
- Rat (Acute)
- 2.210
- Rat (Chronic Oral)
- 1.680
- Fathead Minnow
- 3.910
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 414.320
- Hydration Free Energy
- -5.440
- Log(D) at pH=7.4
- 0.430
- Log(P)
- 2.3
- Log S
- -2.69
- Log(Vapor Pressure)
- -10.28
- Melting Point
- 185.75
- pKa Acid
- 3.99
- pKa Basic
- 4.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7472 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7472 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7046 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7046 |