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Contortamide
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Cerebroside
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H]([C@@H](C/C=C/CCCCCCCCCC)O)O)COC1OC(CO)C(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h31,33,39-46,48,50-56H,3-30,32,34-38H2,1-2H3,(H,49,57)/b33-31+/t39-,40+,41-,42?,43-,44?,45?,46?,48?/m0/s1 |
| InChIKey | IQZHOUPDSLPBIM-FUMOLMOCSA-N |
| Formula | C48H93NO10 |
| HBA | 10 |
| HBD | 8 |
| MW | 844.27 |
| Rotatable Bonds | 41 |
| TPSA | 189.17 |
| LogP | 8.45 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 843.68 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tabernaemontana contorta | Apocynaceae | Plantae | 761060 |
Showing of synonyms
Contortamide
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 844.27 g/mol
Anti-colon cancer
Absorption
- Caco-2 (logPapp)
- -5.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 69.42
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 9830.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.35
- Plasma Protein Binding
- 70.23
- 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
- -0.48
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -227.42
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.1
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.91
- 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
- -17845731.53
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 4.35
- Fathead Minnow
- 22535.31
- 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
- 2004238.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.96
- Log(P)
- 13.83
- Log S
- -5.8
- Log(Vapor Pressure)
- -65873.68
- Melting Point
- 74.55
- pKa Acid
- -416.62
- pKa Basic
- 8.22
No predicted protein targets found for this compound.