Select a section from the left sidebar
Pycnangloside
- Family: Plantae - Myristicaceae
- Kingdom: Plantae
- Class: Peptide
| Canonical Smiles | CCCCCCCCCCCCCCCCC(C(=O)NC(C(C(CCCCCCC/C=C/CCCCCCC)O)O)COC1OC(CO)C(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C44H85NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,35-42,44,46-52H,3-14,16,18-34H2,1-2H3,(H,45,53)/b17-15+ |
| InChIKey | JSGXQERXFGZPDI-BMRADRMJSA-N |
| Formula | C44H85NO10 |
| HBA | 10 |
| HBD | 8 |
| MW | 788.16 |
| Rotatable Bonds | 37 |
| TPSA | 189.17 |
| LogP | 6.89 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 787.62 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pycnanthus anglonensis | Myristicaceae | Plantae | 224864 |
Showing of synonyms
Pycnangloside
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 788.16 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.84
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4.98
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1410.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.15
- Plasma Protein Binding
- 35.27
- 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
- Inhibitor
Excretion
- Clearance
- -0.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -34.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.6
- 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
- -2562190.84
- Rat (Acute)
- 2.42
- Rat (Chronic Oral)
- 4.21
- Fathead Minnow
- 3243.07
- 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
- 285289.33
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.24
- Log(P)
- 11.25
- Log S
- -5.06
- Log(Vapor Pressure)
- -9293.34
- Melting Point
- 77.59
- pKa Acid
- -29.04
- pKa Basic
- 7.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7919 |