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Calenduloside G 6'-O-methyl ester
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36+,40-,41+,42+,43-/m0/s1 |
| InChIKey | LZWQMJKDWBMYDJ-VRKXSDEHSA-N |
| Formula | C43H68O14 |
| HBA | 13 |
| HBD | 7 |
| MW | 809.0 |
| Rotatable Bonds | 7 |
| TPSA | 221.9 |
| LogP | 3.06 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 808.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calendula officinalis | Asteraceae | Plantae | 41496 |
Showing of synonyms
Calenduloside G 6'-O-methyl ester
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 809.0 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 809.0 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 809.0 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 809.0 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 809.0 g/mol
Antitumor promoting
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.95
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 28.600
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4550.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.070
- Plasma Protein Binding
- 103.72
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.770
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -109.880
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.430
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.030
- 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
- -8258353.090
- Rat (Acute)
- 2.900
- Rat (Chronic Oral)
- 3.800
- Fathead Minnow
- 10429.520
- 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
- 924998.520
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.360
- Log(P)
- 4.4
- Log S
- -3.06
- Log(Vapor Pressure)
- -30347.71
- Melting Point
- 242.24
- pKa Acid
- -178.02
- pKa Basic
- 7.75
No predicted protein targets found for this compound.