Methylprotodioscin
- Family: Plantae - Agavaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Furostane Saponin
| Canonical Smiles | OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3 |
| InChIKey | HSSJYSJXBOCKQM-UHFFFAOYSA-N |
| Formula | C52H86O22 |
| HBA | 22 |
| HBD | 12 |
| MW | 1063.24 |
| Rotatable Bonds | 15 |
| TPSA | 335.06 |
| LogP | -1.33 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 74 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1062.56 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dracaena viridiflora | Agavaceae | Plantae | 1280234 |
Showing of synonyms
- Teponno RB, Dzoyem JP, et al. (2017). Cytotoxicity of secondary metabolites from Dracaena viridiflora Engl & Krause and their semisynthetic analogues.. Records of Natural Products,2017, 11(5), 421-430. [View]
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9
Level: 4
Mol. Weight: 1063.24 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1063.24 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1063.24 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 1063.24 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1063.24 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1063.24 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1063.24 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1063.24 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1063.24 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1063.24 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1063.24 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1063.24 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1063.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 276940.53
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 36193718.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.81
- Plasma Protein Binding
- -1.22
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.91
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -841779.25
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.51
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- 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
- -65689853628.51
- Rat (Acute)
- 3.7
- Rat (Chronic Oral)
- 141.54
- Fathead Minnow
- 82919462.24
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 7388283303.75
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -4098.48
- Log(P)
- 0.38
- Log S
- -2.45
- Log(Vapor Pressure)
- -243292305.36
- Melting Point
- 236.22
- pKa Acid
- -1772672.98
- pKa Basic
- -14247.78