Select a section from the left sidebar
Dichrocepholide E
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | O=C1O[C@@H]2C(=C1CC[C@]1(O)C(=O)O[C@@H]3[C@H]1CC[C@@H]([C@]1([C@@]3(C)C(=O)C=C1)O)C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C |
|---|---|
| InChI | InChI=1S/C30H36O9/c1-15-5-7-17-18(24(33)38-22(17)26(3)20(31)10-13-29(15,26)36)9-12-28(35)19-8-6-16(2)30(37)14-11-21(32)27(30,4)23(19)39-25(28)34/h10-11,13-16,19,22-23,35-37H,5-9,12H2,1-4H3/t15-,16-,19+,22+,23+,26-,27-,28+,29+,30+/m0/s1 |
| InChIKey | NZGQMNYPKYMLPD-UFFKBGKSSA-N |
| Formula | C30H36O9 |
| HBA | 9 |
| HBD | 3 |
| MW | 540.61 |
| Rotatable Bonds | 3 |
| TPSA | 147.43 |
| LogP | 1.87 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 540.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichrocephala integrifolia | Asteraceae | Plantae | 1573921 |
Showing of synonyms
Dichrocepholide E
- Morikawa T, Abdel-Halim OB, et al. (2006). Pseudoguaiane-type sesquiterpenes and inhibitors on nitric oxide production from Dichrocephala integrifolia. Tetrahedron,2006,6,6435-6442. [View]
No compound-protein relationship available.
SMILES: O=C1C=CC(CCC2)C1C(C23)OC(=O)C=3CCC4C(=O)OC5C4CCCC(C56)C=CC6=O
Level: 1
Mol. Weight: 540.61 g/mol
SMILES: O=C1C=CC(C12)CCCC3C2OC(=O)C3
Level: 0
Mol. Weight: 540.61 g/mol
SMILES: C1C(=O)OC(C=12)C3C(C=CC3=O)CCC2
Level: 0
Mol. Weight: 540.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.66
- Plasma Protein Binding
- 82.86
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.25
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.1
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.3
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -2548.07
- Rat (Acute)
- 3.7
- Rat (Chronic Oral)
- 2.54
- Fathead Minnow
- 9.78
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 463.91
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 2.37
- Log(P)
- 1.49
- Log S
- -4.32
- Log(Vapor Pressure)
- -10.13
- Melting Point
- 257.71
- pKa Acid
- 5.72
- pKa Basic
- 3.47