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Canthiumoside 5
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Iridoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)OC(=O)C)OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C37H46O18/c1-16-8-10-23-26(14-48-35(28(16)23)53-21(6)42)34(44)47-12-22-9-11-24-25(33(43)45-7)13-49-36(29(22)24)55-37-32(52-20(5)41)31(51-19(4)40)30(50-18(3)39)27(54-37)15-46-17(2)38/h9,13-14,16,23-24,27-32,35-37H,8,10-12,15H2,1-7H3/t16-,23-,24-,27?,28-,29-,30?,31?,32?,35+,36+,37?/m1/s1 |
| InChIKey | HCLFVSDNBXUWHW-USDZLJOOSA-N |
| Formula | C37H46O18 |
| HBA | 18 |
| HBD | 0 |
| MW | 778.76 |
| Rotatable Bonds | 12 |
| TPSA | 221.02 |
| LogP | 2.07 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 778.27 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium subcordatum | Rubiaceae | Plantae | 2708958 |
Showing of synonyms
Canthiumoside 5
- Joubouhi C, Mabou F, et al. (2015). Five new iridoïd dimers from the fruits of Canthium subcordatum DC (syn. Psydrax subcordata DC). Phytochemistry Letters, 2015, 13, 348-354. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)COC=C2C(=O)OCC3=CCC(C34)C=COC4OC5CCCCO5
Level: 2
Mol. Weight: 778.76 g/mol
SMILES: C1CCC(C12)COC=C2C(=O)OCC3=CCC(C34)C=COC4
Level: 1
Mol. Weight: 778.76 g/mol
SMILES: C1=CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 778.76 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 778.76 g/mol
SMILES: C1=CCC(C12)C=COC2
Level: 0
Mol. Weight: 778.76 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 778.76 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 12.480
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2313.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.200
- Plasma Protein Binding
- 60.44
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.640
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -61.690
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.240
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.900
- 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
- -4205251.430
- Rat (Acute)
- 3.970
- Rat (Chronic Oral)
- 3.400
- Fathead Minnow
- 5314.910
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 468072.000
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.960
- Log(P)
- 3.0
- Log S
- -4.91
- Log(Vapor Pressure)
- -15372.75
- Melting Point
- 138.49
- pKa Acid
- -72.09
- pKa Basic
- -3.16
No predicted protein targets found for this compound.