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Amphiceramide A
- Family: Animalia - Niphatidae
- Kingdom: Animalia
- Class: Lipid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](C/C=C/CCCCCCCCCCC)O)O)CO[C@@H]1OC(CO[C@@H]2OC(CO)[C@H]([C@@H](C2NOC(=O)C)O)O)[C@H]([C@@H](C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C54H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(60)52(67)55-40(46(61)41(59)34-32-30-28-26-24-17-15-13-11-9-7-5-2)37-68-54-51(66)50(65)48(63)44(71-54)38-69-53-45(56-72-39(3)58)49(64)47(62)43(36-57)70-53/h30,32,40-51,53-54,56-57,59-66H,4-29,31,33-38H2,1-3H3,(H,55,67)/b32-30+/t40-,41+,42+,43?,44?,45?,46-,47+,48+,49+,50-,51?,53+,54+/m0/s1 |
| InChIKey | HRPYPWBVRSTMRZ-LGLRKINJSA-N |
| Formula | C54H102N2O16 |
| HBA | 17 |
| HBD | 11 |
| MW | 1035.41 |
| Rotatable Bonds | 44 |
| TPSA | 286.42 |
| LogP | 5.57 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 72 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1034.72 |
| Number of Lipinski Rule Violations | 4 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Amphimedon sp. | Niphatidae | Animalia | 178513 |
Showing of synonyms
Amphiceramide A
No compound-protein relationship available.
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1035.41 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1035.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.05
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 34038.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4449297.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.93
- Plasma Protein Binding
- 77.02
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -0.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -103472.74
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.53
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- 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
- -8075260425.01
- Rat (Acute)
- 2.88
- Rat (Chronic Oral)
- 19.47
- Fathead Minnow
- 10193305.98
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 908238641.16
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -483.08
- Log(P)
- 11.03
- Log S
- -4.39
- Log(Vapor Pressure)
- -29907677.79
- Melting Point
- 46.67
- pKa Acid
- -217838.09
- pKa Basic
- -1740.32
No predicted protein targets found for this compound.