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Chlorovenidin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CCC(=O)O[C@H]1C[C@@H]2[C@](C1=C)(O)C[C@H]1[C@H](C[C@]2(O)CCl)OC(=O)C1=C |
|---|---|
| InChI | InChI=1S/C18H23ClO6/c1-4-15(20)24-12-5-14-17(22,8-19)7-13-11(9(2)16(21)25-13)6-18(14,23)10(12)3/h11-14,22-23H,2-8H2,1H3/t11-,12+,13+,14+,17+,18+/m1/s1 |
| InChIKey | UTFMYUDTIZFQDE-CTQSIRBZSA-N |
| Formula | C18H23ClO6 |
| HBA | 6 |
| HBD | 2 |
| MW | 370.83 |
| Rotatable Bonds | 3 |
| TPSA | 93.06 |
| LogP | 1.48 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 370.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Venidium fastuosum | Asteraceae | Plantae | 259861 |
Showing of synonyms
Chlorovenidin
- Ali AA, El-Emary NA, et al. (1992). Guaianolides from Venidium fastuosum. Phytochemistry,1992,31(8),2781-2784. [View]
No compound-protein relationship available.
SMILES: C=C1C(=O)OC(C12)CCC3C(C2)C(=C)CC3
Level: 0
Mol. Weight: 370.83 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.72
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.42
- Plasma Protein Binding
- 47.07
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 7.23
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.7
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.78
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.96
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1.71
- Rat (Acute)
- 3.94
- Rat (Chronic Oral)
- 2.04
- Fathead Minnow
- 3.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 373.85
- Hydration Free Energy
- -8.16
- Log(D) at pH=7.4
- 0.98
- Log(P)
- 1.07
- Log S
- -2.66
- Log(Vapor Pressure)
- -7.84
- Melting Point
- 139.96
- pKa Acid
- 6.63
- pKa Basic
- 5.04