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3-O-beta-D-glucopyranosyl-(1→4)-beta-D-glucuronopyranosyl 21-O-acetyl acacic acid
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saponin Glycoside
| Canonical Smiles | OCC1OC(OC2C(CC(=O)O)OC(C(C2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H](C2)OC(=O)C)C(=O)O)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C45H70O17/c1-20(47)58-29-18-45(39(56)57)22(16-40(29,2)3)21-9-10-26-42(6)13-12-28(41(4,5)25(42)11-14-43(26,7)44(21,8)17-27(45)48)61-37-35(55)33(53)36(23(59-37)15-30(49)50)62-38-34(54)32(52)31(51)24(19-46)60-38/h9,22-29,31-38,46,48,51-55H,10-19H2,1-8H3,(H,49,50)(H,56,57)/t22?,23?,24?,25?,26?,27-,28+,29+,31?,32?,33?,34?,35?,36?,37?,38?,42+,43-,44-,45-/m1/s1 |
| InChIKey | LNMPUXDODFFRCX-XLMNVOJFSA-N |
| Formula | C45H70O17 |
| HBA | 15 |
| HBD | 9 |
| MW | 883.04 |
| Rotatable Bonds | 9 |
| TPSA | 279.43 |
| LogP | 1.88 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 882.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Spergularia marginata | Caryophyllaceae | Plantae | 157640 |
Showing of synonyms
3-O-beta-D-glucopyranosyl-(1→4)-beta-D-glucuronopyranosyl 21-O-acetyl acacic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 883.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 883.04 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 883.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 883.04 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 883.04 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.19
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 246.35
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 33070.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.97
- Plasma Protein Binding
- 62.24
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -767.71
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.05
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.63
- Micronucleos
- Safe
- 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
- -60019758.71
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 4.26
- Fathead Minnow
- 75768.64
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 6746032.28
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.29
- Log(P)
- 2.83
- Log S
- -2.73
- Log(Vapor Pressure)
- -222043.28
- Melting Point
- 271.59
- pKa Acid
- -1550.88
- pKa Basic
- 9.34
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8533 |
| Ficolin-2 | Q15485 | FCN2_HUMAN | Homo sapiens | 3 | 0.8002 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7847 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7299 |