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6-O-angeloyl-8-O-senecioyl-6beta,8alpha,11-trihydroxygermacra-1(10)E,4E-diene
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1/C=C(\C)/CC/C=C(/C[C@@H]([C@H]1C(O)(C)C)OC(=O)C=C(C)C)\C)/C |
|---|---|
| InChI | InChI=1S/C25H38O5/c1-9-19(6)24(27)30-21-15-18(5)12-10-11-17(4)14-20(23(21)25(7,8)28)29-22(26)13-16(2)3/h9,11,13,15,20-21,23,28H,10,12,14H2,1-8H3/b17-11+,18-15+,19-9-/t20-,21-,23+/m0/s1 |
| InChIKey | RWRSRKQTWJVBRR-UQSCCXNFSA-N |
| Formula | C25H38O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 418.57 |
| Rotatable Bonds | 5 |
| TPSA | 72.83 |
| LogP | 5.21 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 418.27 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus carota | Apiaceae | Plantae | 4039 |
Showing of synonyms
6-O-angeloyl-8-O-senecioyl-6beta,8alpha,11-trihydroxygermacra-1(10)E,4E-diene
No compound-protein relationship available.
SMILES: C1=CCCCCC=CCC1
Level: 0
Mol. Weight: 418.57 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.6
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 72.82
- 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
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.92
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.66
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.66
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.07
- Micronucleos
- Safe
- 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
- -8.86
- Rat (Acute)
- 1.93
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 4.88
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 375.39
- Hydration Free Energy
- -5.79
- Log(D) at pH=7.4
- 3.43
- Log(P)
- 6.15
- Log S
- -5.23
- Log(Vapor Pressure)
- -6.26
- Melting Point
- 99.43
- pKa Acid
- 10.52
- pKa Basic
- 4.69