Select a section from the left sidebar
Amphipaniculoside A
- Family: Plantae - Bignoniaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid Glycoside
| Canonical Smiles | OCC1O[C@@H](OC(=O)[C@@]23CC[C@@](CC3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)CO)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h6,20-29,37-44H,7-18H2,1-5H3/t20?,21-,22?,23?,24?,25-,26?,27+,28+,29+,31-,32+,33+,34-,35-,36+/m1/s1 |
| InChIKey | FZEKJLLBSCAOPU-LSRFCSDTSA-N |
| Formula | C36H58O11 |
| HBA | 11 |
| HBD | 8 |
| MW | 666.85 |
| Rotatable Bonds | 5 |
| TPSA | 197.37 |
| LogP | 1.41 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 666.4 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Amphilophium paniculatum | Bignoniaceae | Plantae | 353927 |
Showing of synonyms
Amphipaniculoside A
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 666.85 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 666.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 666.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.85
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.1
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 41.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 85.49
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -5.32
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.24
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.98
- 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
- -77735.6
- Rat (Acute)
- 4.02
- Rat (Chronic Oral)
- 3.85
- Fathead Minnow
- 111.84
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 5424.42
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.23
- Log(P)
- 1.18
- Log S
- -3.24
- Log(Vapor Pressure)
- -139.22
- Melting Point
- 268.85
- pKa Acid
- 5.44
- pKa Basic
- 4.62