26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-tetrol 1-O-beta-D-xylopyranosyl-(1→3)-{alpha-L-rhamnopyranosyl-(1→2)}alpha-L-arabinopyranoside
- Family: Plantae - Ruscaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | OC[C@@H]1OC(OCC(=C)CC[C@@]2(O)OC3C([C@@H]2C)[C@@]2(C(C3)C3CC=C4[C@](C3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C49H78O22/c1-19(16-63-43-39(60)37(58)35(56)30(15-50)67-43)8-11-49(62)20(2)32-29(71-49)14-26-24-7-6-22-12-23(51)13-31(48(22,5)25(24)9-10-47(26,32)4)68-46-42(70-45-40(61)36(57)33(54)21(3)66-45)41(28(53)18-65-46)69-44-38(59)34(55)27(52)17-64-44/h6,20-21,23-46,50-62H,1,7-18H2,2-5H3/t20-,21-,23+,24?,25?,26?,27+,28-,29?,30-,31+,32?,33-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43?,44-,45-,46-,47-,48-,49+/m0/s1 |
| InChIKey | VETOYZLOJISOND-JTFAIMKUSA-N |
| Formula | C49H78O22 |
| HBA | 22 |
| HBD | 13 |
| MW | 1019.14 |
| Rotatable Bonds | 13 |
| TPSA | 346.06 |
| LogP | -2.84 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 71 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1018.5 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Beaucarnea recurvata | Ruscaceae | Plantae | 39519 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1019.14 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1019.14 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1019.14 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1019.14 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 2
Mol. Weight: 1019.14 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1019.14 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1019.14 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1019.14 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1019.14 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6CCCCO6
Level: 1
Mol. Weight: 1019.14 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1019.14 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1019.14 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1019.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1019.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 63135.32
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 8251895.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.7
- Plasma Protein Binding
- 62.39
- 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
- 2.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -191913.88
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.03
- 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
- -14976792200.34
- Rat (Acute)
- 4.15
- Rat (Chronic Oral)
- 32.64
- Fathead Minnow
- 18905028.73
- 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
- 1684469468.16
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -924.65
- Log(P)
- -1.22
- Log S
- -2.43
- Log(Vapor Pressure)
- -55468548.87
- Melting Point
- 244.93
- pKa Acid
- -404079.59
- pKa Basic
- -3235.6
No predicted protein targets found for this compound.