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Transtaganolide E
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Meroterpenoid
| Canonical Smiles | COC(=O)CC1=C[C@@H]2C(=O)O[C@]31[C@H](C2(C)C)CC[C@]([C@@H]3C(=O)O)(C)C=C |
|---|---|
| InChI | InChI=1S/C20H26O6/c1-6-19(4)8-7-13-18(2,3)12-9-11(10-14(21)25-5)20(13,26-17(12)24)15(19)16(22)23/h6,9,12-13,15H,1,7-8,10H2,2-5H3,(H,22,23)/t12-,13+,15+,19+,20-/m1/s1 |
| InChIKey | LZDCVIUKAHOBOO-RTPXSMORSA-N |
| Formula | C20H26O6 |
| HBA | 5 |
| HBD | 1 |
| MW | 362.42 |
| Rotatable Bonds | 4 |
| TPSA | 89.9 |
| LogP | 2.73 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 362.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thapsia transtagana | Apiaceae | Plantae | 512634 |
Showing of synonyms
Transtaganolide E
- 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]
No compound-protein relationship available.
SMILES: C1=CC(C(=O)O2)CC(C123)CCCC3
Level: 0
Mol. Weight: 362.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.010
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.540
- Plasma Protein Binding
- 70.35
- 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
- 5.630
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.170
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.780
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.720
- 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
- 4.160
- Rat (Acute)
- 2.060
- Rat (Chronic Oral)
- 1.590
- Fathead Minnow
- 3.900
- 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
- 401.380
- Hydration Free Energy
- -6.640
- Log(D) at pH=7.4
- 0.260
- Log(P)
- 2.86
- Log S
- -2.96
- Log(Vapor Pressure)
- -9.57
- Melting Point
- 176.41
- pKa Acid
- 4.12
- pKa Basic
- 4.8