3-O-alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranosyljujubogenin-20-O-alpha-L-rhamnopyranoside
- Family: Plantae - Rhamnaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Dammarane Saponin
| Canonical Smiles | CC(=C[C@H]1C[C@](C)(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]2[C@]3(O1)OC[C@@]1(C3)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-42-38(57)34(53)31(50)23(4)61-42)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)59-20-47)63-41-37(56)35(54)32(51)26(62-41)18-58-40-36(55)33(52)30(49)22(3)60-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3/t22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,44-,45+,46-,47-,48-/m0/s1 |
| InChIKey | JEKQVUNAHQYCDC-OONGKEQXSA-N |
| Formula | C48H78O17 |
| HBA | 17 |
| HBD | 9 |
| MW | 927.14 |
| Rotatable Bonds | 8 |
| TPSA | 255.91 |
| LogP | 1.38 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 926.52 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ziziphus lotus | Rhamnaceae | Plantae | 345809 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)OC(C3)CCC4C3CCC5C4CCC(C567)C8C(C6)(OC7)OCCC8OC9CCCCO9
Level: 3
Mol. Weight: 927.14 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(C3)CCC4C3CCC5C4CCC(C567)C8C(C6)(OC7)OCCC8
Level: 2
Mol. Weight: 927.14 g/mol
SMILES: O1CCCCC1OC2CCOC(C3)(OC4)C2C(C345)CCC6C5CCC7C6CCC(C7)OC8CCCCO8
Level: 2
Mol. Weight: 927.14 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 927.14 g/mol
SMILES: C1CCCC2C1CCC3C2CCC(C345)C6C(C4)(OC5)OCCC6OC7CCCCO7
Level: 1
Mol. Weight: 927.14 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 927.14 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCCC6
Level: 0
Mol. Weight: 927.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 927.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 2697.76
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 353350.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.81
- Plasma Protein Binding
- 98.06
- 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
- 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
- Inhibitor
Excretion
- Clearance
- 1.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -8213.71
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.48
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.08
- 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
- -641314653.85
- Rat (Acute)
- 4.14
- Rat (Chronic Oral)
- 4.13
- Fathead Minnow
- 809528.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 72126852.4
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -20.0
- Log(P)
- 3.36
- Log S
- -3.54
- Log(Vapor Pressure)
- -2374936.06
- Melting Point
- 259.45
- pKa Acid
- -17215.92
- pKa Basic
- -109.16