26-[(3''',4''',6'''-tri-O-acetyl)-beta-D-glucopyranosyloxy]-22-hydroxyfurost-5-en-3 beta-yl-[O-alpha-L-rhamnopyra- nosyl-(1'''→4')-O-alpha-L-rhamnopyranosyl-(1''→2')]-beta-D-glucopyranoside
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@H]1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)OC(=O)C)OC(=O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C57H90O25/c1-23(21-72-51-46(69)49(76-29(7)61)48(75-28(6)60)37(79-51)22-71-27(5)59)12-17-57(70)24(2)38-35(82-57)19-34-32-11-10-30-18-31(13-15-55(30,8)33(32)14-16-56(34,38)9)77-54-50(81-53-44(67)42(65)40(63)26(4)74-53)45(68)47(36(20-58)78-54)80-52-43(66)41(64)39(62)25(3)73-52/h10,23-26,31-54,58,62-70H,11-22H2,1-9H3/t23-,24+,25+,26+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52?,53?,54?,55+,56+,57-/m1/s1 |
| InChIKey | UNZHEDSAVNOXTH-RJOHDLRZSA-N |
| Formula | C57H90O25 |
| HBA | 25 |
| HBD | 10 |
| MW | 1175.32 |
| Rotatable Bonds | 17 |
| TPSA | 364.27 |
| LogP | -0.27 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 1174.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solanum gilo Raddi | Solanaceae | Plantae | 205524 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9
Level: 4
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1175.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1175.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 31220642.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4080175881.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 73.67
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -94895648.61
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -39.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- 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
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -7405322491929.56
- Rat (Acute)
- 3.97
- Rat (Chronic Oral)
- 15884.97
- Fathead Minnow
- 9347640516.76
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 832893473494.7
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -462988.67
- Log(P)
- -51.97
- Log S
- -3.05
- Log(Vapor Pressure)
- -27426760976.34
- Melting Point
- -5495.98
- pKa Acid
- -199847139.13
- pKa Basic
- -1607752.44
No predicted protein targets found for this compound.