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Potamopholide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | C1(=O)C[C@]2(O[C@@H](C[C@@H]1C)C1=C(C(=O)OC1=C[C@]2(C)O)CO)O |
|---|---|
| InChI | InChI=1S/C15H18O7/c1-7-3-10-12-8(6-16)13(18)21-11(12)5-14(2,19)15(20,22-10)4-9(7)17/h5,7,10,16,19-20H,3-4,6H2,1-2H3/t7-,10-,14-,15+/m0/s1 |
| InChIKey | RNIHHDCNVISFGS-WFJSHHTQSA-N |
| Formula | C15H18O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 310.3 |
| Rotatable Bonds | 1 |
| TPSA | 113.29 |
| LogP | -0.45 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 310.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Vernonia potamophila | Asteraceae | Plantae | 66033 |
Showing of synonyms
Potamopholide
- Kilonda A, Mihigo S, et al. (2003). Potamopholide, a new sesquiterpene lactone from Vernonia potamophila.. European journal of organic chemistry, 2003(1), 123–127. [View]
Pubchem:
10968909
Zinc:
ZINC000196008522
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)=CCC3CC(=O)CCC2O3
Level: 0
Mol. Weight: 310.3 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
- -4.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.32
- Plasma Protein Binding
- 28.59
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.31
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.22
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.22
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1.03
- Rat (Acute)
- 2.59
- Rat (Chronic Oral)
- 2.26
- Fathead Minnow
- 3.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 366.0
- Hydration Free Energy
- -11.81
- Log(D) at pH=7.4
- -0.31
- Log(P)
- -1.17
- Log S
- -1.23
- Log(Vapor Pressure)
- -7.97
- Melting Point
- 196.84
- pKa Acid
- 5.04
- pKa Basic
- 5.06
No predicted protein targets found for this compound.