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Canthiumoside 3
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Iridoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC=C3COC(=O)C)OC2OC(CO)C(C(C2O)O)O)C(=O)OC)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C35H46O20/c1-13(38)48-9-14-3-6-17-19(12-51-32(22(14)17)54-34-28(43)26(41)24(39)20(7-36)52-34)31(46)49-10-15-4-5-16-18(30(45)47-2)11-50-33(23(15)16)55-35-29(44)27(42)25(40)21(8-37)53-35/h3-4,11-12,16-17,20-29,32-37,39-44H,5-10H2,1-2H3/t16-,17-,20?,21?,22-,23-,24?,25?,26?,27?,28?,29?,32+,33+,34?,35?/m1/s1 |
| InChIKey | ZAUFAEMOSONCBV-JMKSDZEOSA-N |
| Formula | C35H46O20 |
| HBA | 20 |
| HBD | 8 |
| MW | 786.73 |
| Rotatable Bonds | 12 |
| TPSA | 296.12 |
| LogP | -3.5 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 786.26 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium subcordatum | Rubiaceae | Plantae | 2708958 |
Showing of synonyms
Canthiumoside 3
- 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: O1CCCCC1OC2OC=C(C(C23)CC=C3)C(=O)OCC4=CCC(C45)C=COC5OC6CCCCO6
Level: 3
Mol. Weight: 786.73 g/mol
SMILES: C1OC=CC(C12)CC=C2COC(=O)C(C(C34)CC=C3)=COC4OC5CCCCO5
Level: 2
Mol. Weight: 786.73 g/mol
SMILES: C1=CCC(C12)C(=COC2)C(=O)OCC3=CCC(C34)C=COC4OC5CCCCO5
Level: 2
Mol. Weight: 786.73 g/mol
SMILES: C1=CCC(C12)C(=COC2)C(=O)OCC3=CCC(C34)C=COC4
Level: 1
Mol. Weight: 786.73 g/mol
SMILES: C1=CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 786.73 g/mol
SMILES: C1=CCC(C12)C=COC2
Level: 0
Mol. Weight: 786.73 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 786.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 27.84
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4392.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- 34.5
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.52
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -107.59
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.81
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.35
- 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
- -7974218.4
- Rat (Acute)
- 3.33
- Rat (Chronic Oral)
- 5.37
- Fathead Minnow
- 10074.03
- 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
- 892005.26
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.1
- Log(P)
- -1.7
- Log S
- -1.59
- Log(Vapor Pressure)
- -29285.49
- Melting Point
- 232.07
- pKa Acid
- -166.8
- pKa Basic
- 0.97
No predicted protein targets found for this compound.