3-O-alpha-L-rhamnopyranosyl-(1→4)-[beta-D-galactopyranosyl-(1→2)-] beta-D-glucuronopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1O[C@@](O)(O[C@@H]2[C@@H](OC([C@H](C2O)OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@]2(O)OC(CO)[C@H](C([C@@H]2O)O)O)C)C)[C@H](C([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C54H86O25/c1-22-30(57)33(60)36(63)44(72-22)74-38-37(64)39(78-53(70)41(65)34(61)31(58)25(20-55)76-53)45(75-40(38)43(67)68)73-29-12-13-49(6)27(48(29,4)5)11-14-51(8)28(49)10-9-23-24-19-47(2,3)15-17-52(24,18-16-50(23,51)7)46(69)79-54(71)42(66)35(62)32(59)26(21-56)77-54/h9,22,24-42,44-45,55-66,70-71H,10-21H2,1-8H3,(H,67,68)/t22-,24+,25?,26?,27?,28?,29+,30-,31+,32-,33+,34?,35?,36+,37?,38+,39+,40?,41+,42+,44?,45-,49+,50-,51-,52+,53-,54-/m1/s1 |
| InChIKey | QKYGQTILYUVZMW-SKRKCVGISA-N |
| Formula | C54H86O25 |
| HBA | 24 |
| HBD | 15 |
| MW | 1135.26 |
| Rotatable Bonds | 11 |
| TPSA | 411.43 |
| LogP | -2.28 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1134.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera arboricola | Araliaceae | Plantae | 46415 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9
Level: 4
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1135.26 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1135.26 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -
- Human Oral Bioavailability 20%
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- Human Intestinal Absorption
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- Madin-Darby Canine Kidney
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- Human Oral Bioavailability 50%
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- P-Glycoprotein Inhibitor
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- P-Glycoprotein Substrate
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- Skin Permeability
- -
Distribution
- Blood-Brain Barrier (CNS)
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- Blood-Brain Barrier
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- Fraction Unbound (Human)
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- Plasma Protein Binding
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- Steady State Volume of Distribution
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Metabolism
- Breast Cancer Resistance Protein
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- CYP 1A2 Inhibitor
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- CYP 1A2 Substrate
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- CYP 2C19 Inhibitor
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- CYP 2C19 Substrate
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- CYP 2C9 Inhibitor
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- CYP 2C9 Substrate
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- CYP 2D6 Inhibitor
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- CYP 2D6 Substrate
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- CYP 3A4 Inhibitor
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- CYP 3A4 Substrate
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- OATP1B1
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- OATP1B3
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Excretion
- Clearance
- -
- Organic Cation Transporter 2
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- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
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- Avian
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- Bee
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- Bioconcentration Factor
- -
- Biodegradation
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- Carcinogenesis
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- Crustacean
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- Liver Injury I (DILI)
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- Eye Corrosion
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- Eye Irritation
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- Maximum Tolerated Dose
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- Liver Injury II
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- hERG Blockers
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- Daphnia Maga
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- Micronucleos
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- NR-AhR
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- NR-AR
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- NR-AR-LBD
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- NR-Aromatase
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- NR-ER
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- NR-ER-LBD
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- NR-GR
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- NR-PPAR-gamma
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- NR-TR
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- T. Pyriformis
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- Rat (Acute)
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- Rat (Chronic Oral)
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- Fathead Minnow
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- Respiratory Disease
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- Skin Sensitisation
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- SR-ARE
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- SR-ATAD5
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- SR-HSE
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- SR-MMP
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- SR-p53
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General Properties
- Boiling Point
- -
- Hydration Free Energy
- -
- Log(D) at pH=7.4
- -
- Log(P)
- -
- Log S
- -
- Log(Vapor Pressure)
- -
- Melting Point
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- pKa Acid
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- pKa Basic
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No predicted protein targets found for this compound.