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Microglodiolide A
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Neo-Clerodane Diterpenoid
| Canonical Smiles | C1[C@H]2[C@]([C@@]3([C@H](C1)[C@]1([C@@H](C[C@H]3OC(=O)/C(=C\C)/C)C)C[C@H](OC1=O)C1=CC(OC1=O)O)C)(C)O2 |
|---|---|
| InChI | InChI=1S/C25H32O8/c1-6-12(2)20(27)31-18-9-13(3)25(16-7-8-17-24(5,33-17)23(16,18)4)11-15(30-22(25)29)14-10-19(26)32-21(14)28/h6,10,13,15-19,26H,7-9,11H2,1-5H3/b12-6-/t13-,15+,16+,17+,18-,19?,23-,24+,25-/m1/s1 |
| InChIKey | RXHXETXGUXPFGE-BNNOHMFNSA-N |
| Formula | C25H32O8 |
| HBA | 8 |
| HBD | 1 |
| MW | 460.52 |
| Rotatable Bonds | 3 |
| TPSA | 111.66 |
| LogP | 2.58 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 460.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Conyza pyrrhopappa | Asteraceae | Plantae | 72919 |
Showing of synonyms
Microglodiolide A
No compound-protein relationship available.
SMILES: C1CC(O2)C2C(CCC3)C1C34C(=O)OC(C4)C5=CCOC5=O
Level: 1
Mol. Weight: 460.52 g/mol
SMILES: C1CC(O2)C2C(CCC3)C1C34C(=O)OCC4
Level: 0
Mol. Weight: 460.52 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 460.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.04
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.5
- Plasma Protein Binding
- 39.06
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.22
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.22
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.18
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.5
- 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
- -137.09
- Rat (Acute)
- 4.76
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 3.97
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 486.5
- Hydration Free Energy
- -2.53
- Log(D) at pH=7.4
- 2.07
- Log(P)
- 2.48
- Log S
- -5.09
- Log(Vapor Pressure)
- -8.69
- Melting Point
- 186.5
- pKa Acid
- 5.93
- pKa Basic
- 4.71
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.8150 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7752 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7636 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7002 |