3-O-alpha-L-rhamnopyranosyl-(1→2)-[(4-sulfo)-beta-D-glucopyranosyl-(1→3)]-beta-D-galactopyranosyl-(20R,22R)-16β,22:16alpha,30-diepoxydammar-24-ene-3beta,20-diol
- Family: Plantae - Rhamnaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Dammarane Saponin
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@H](O2)CC=C(C)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)OS(=O)(=O)O)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C48H78O21S/c1-21(2)9-12-29-46(8,57)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,68-29)61-20-47)65-42-38(67-40-34(55)32(53)30(51)22(3)62-40)37(31(52)24(17-49)63-42)66-41-35(56)33(54)36(25(18-50)64-41)69-70(58,59)60/h9,22-42,49-57H,10-20H2,1-8H3,(H,58,59,60)/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+/m1/s1 |
| InChIKey | XHOKVHJYEFYPAQ-LGDOCONKSA-N |
| Formula | C48H78O21S |
| HBA | 20 |
| HBD | 10 |
| MW | 1023.2 |
| Rotatable Bonds | 12 |
| TPSA | 319.51 |
| LogP | 0.18 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 70 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1022.48 |
| 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: C1COC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1023.2 g/mol
SMILES: C1COC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1023.2 g/mol
SMILES: C1COC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1023.2 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1023.2 g/mol
SMILES: C1COC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 1023.2 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1023.2 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1023.2 g/mol
SMILES: C1COC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCCC6
Level: 0
Mol. Weight: 1023.2 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1023.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.1
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 23458.7
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3066725.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 65.15
- 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
- -0.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -71320.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.92
- Liver Injury II
- Toxic
- 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
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -5565960978.53
- Rat (Acute)
- 2.68
- Rat (Chronic Oral)
- 12.68
- Fathead Minnow
- 7025844.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 626011777.06
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -331.56
- Log(P)
- 0.52
- Log S
- -1.6
- Log(Vapor Pressure)
- -20614133.27
- Melting Point
- 208.63
- pKa Acid
- -150124.23
- pKa Basic
- -1184.66
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8146 |