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Pumilaside A
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C21H38O8/c1-10(2)11-5-7-20(3)13(23)6-8-21(4,27)18(20)17(11)29-19-16(26)15(25)14(24)12(9-22)28-19/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,20+,21-/m0/s1 |
| InChIKey | DQRUOTCFENUXKV-YGZACVIGSA-N |
| Formula | C21H38O8 |
| HBA | 8 |
| HBD | 6 |
| MW | 418.53 |
| Rotatable Bonds | 4 |
| TPSA | 139.84 |
| LogP | -0.23 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 418.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrysothamnus viscidiflorus | Asteraceae | Plantae | 72914 |
Showing of synonyms
Pumilaside A
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
No compound-protein relationship available.
SMILES: C1CCCC(C12)CCCC2OC3CCCCO3
Level: 1
Mol. Weight: 418.53 g/mol
SMILES: C1CCCC(C12)CCCC2
Level: 0
Mol. Weight: 418.53 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 418.53 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.42
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.120
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 70.01
- 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
- 1.170
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.360
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.160
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.230
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -13.420
- Rat (Acute)
- 2.870
- Rat (Chronic Oral)
- 2.920
- Fathead Minnow
- 2.490
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 476.550
- Hydration Free Energy
- -11.250
- Log(D) at pH=7.4
- 1.580
- Log(P)
- 0.72
- Log S
- -2.07
- Log(Vapor Pressure)
- -13.01
- Melting Point
- 149.3
- pKa Acid
- 6.95
- pKa Basic
- 6.79