(25R)-26-O-beta-D-glucopyranosyl-furost-5-ene-1beta,3beta,22alpha,26-tetrol-1-O-alpha-L-rhamnopyranosyl-(1→2)-[beta-D-xylopyranosyl-(1→3)]-alpha-L-arabinopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Steroidal Saponin
| Canonical Smiles | OCC1OC(OC(CC[C@@]2(O)OC3C([C@@H]2C)[C@@]2(C(C3)C3CC=C4[C@](C3CC2)(C)[C@@H](C[C@@H](C4)O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)OC2OCC(C(C2O)O)O)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C48H78O22/c1-18(64-43-39(60)36(57)34(55)29(15-49)66-43)8-11-48(61)19(2)31-28(70-48)14-25-23-7-6-21-12-22(50)13-30(47(21,5)24(23)9-10-46(25,31)4)67-45-41(69-44-38(59)35(56)32(53)20(3)65-44)40(27(52)17-63-45)68-42-37(58)33(54)26(51)16-62-42/h6,18-20,22-45,49-61H,7-17H2,1-5H3/t18?,19-,20?,22+,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+/m0/s1 |
| InChIKey | YDGMKRDFMCXGID-MYSBRCAXSA-N |
| Formula | C48H78O22 |
| HBA | 22 |
| HBD | 13 |
| MW | 1007.13 |
| Rotatable Bonds | 12 |
| TPSA | 346.06 |
| LogP | -3.01 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 70 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1006.5 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria cylindrica | Dracaenaceae | Plantae | 13668 |
Showing of synonyms
- Raslan M, Melek F, et al. (2017). New cytotoxic dihydrochalcone and steroidal saponins from the aerial parts of Sansevieria cylindrica Bojer ex Hook.. Phytochemistry Letters, 2017, 22, 39-43. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1007.13 g/mol
SMILES: O1CCCCC1OCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1007.13 g/mol
SMILES: O1CCCCC1OCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1007.13 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1007.13 g/mol
SMILES: O1CCCCC1OCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 2
Mol. Weight: 1007.13 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1007.13 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1007.13 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1007.13 g/mol
SMILES: O1CCCCC1OCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1007.13 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6CCCCO6
Level: 1
Mol. Weight: 1007.13 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1007.13 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1007.13 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1007.13 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1007.13 g/mol
Absorption
- Caco-2 (logPapp)
- -6.58
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 38446.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5025373.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 11.54
- 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
- 2.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -116874.56
- 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
- -9120811604.8
- Rat (Acute)
- 4.14
- Rat (Chronic Oral)
- 20.1
- Fathead Minnow
- 11513097.3
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 1025834373.36
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -561.73
- Log(P)
- -1.38
- Log S
- -2.26
- Log(Vapor Pressure)
- -33780051.27
- Melting Point
- 243.88
- pKa Acid
- -246048.27
- pKa Basic
- -1968.11
No predicted protein targets found for this compound.