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Transtaganolide B
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Compound With Unusual 7-Methoxy-4,5-Dihydro-3H-Oxepin-2-One Ring
| Canonical Smiles | COC1=CC2=C[C@@H]3C(=O)O[C@@H]4O[C@@]52[C@@H](C(=O)O1)[C@](C)(C=C)CC[C@H]5[C@]34C |
|---|---|
| InChI | InChI=1S/C20H22O6/c1-5-18(2)7-6-12-19(3)11-8-10-9-13(23-4)24-16(22)14(18)20(10,12)26-17(19)25-15(11)21/h5,8-9,11-12,14,17H,1,6-7H2,2-4H3/t11-,12+,14+,17-,18-,19+,20-/m1/s1 |
| InChIKey | ITYKFAWLXGZZMN-DYFOCZQBSA-N |
| Formula | C20H22O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 358.39 |
| Rotatable Bonds | 2 |
| TPSA | 71.06 |
| LogP | 2.46 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 358.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thapsia transtagana | Apiaceae | Plantae | 512634 |
Showing of synonyms
Transtaganolide B
No compound-protein relationship available.
SMILES: O1C2OC(=O)C(C2C3C145)C=C4C=COC(=O)C5CCC3
Level: 0
Mol. Weight: 358.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.810
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.860
- Plasma Protein Binding
- 49.8
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.470
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.180
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.170
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.000
- 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
- -5.230
- Rat (Acute)
- 3.880
- Rat (Chronic Oral)
- 2.120
- Fathead Minnow
- 3.920
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 400.800
- Hydration Free Energy
- -5.320
- Log(D) at pH=7.4
- 2.260
- Log(P)
- 2.37
- Log S
- -4.5
- Log(Vapor Pressure)
- -7.49
- Melting Point
- 211.63
- pKa Acid
- 5.74
- pKa Basic
- 4.32
No predicted protein targets found for this compound.