Saponin 11
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@]34CC[C@H]([C@@H]4C4[C@](CC3)(C)[C@]3(C)CCC5[C@](C3CC4)(C)CC[C@@H](C5(C)C)O[C@]3(O)OC(CO)[C@H](C([C@@H]3O)O)O)C(=C)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C54H88O25/c1-22(2)24-11-16-51(46(68)79-54(71)43(66)38(62)35(59)28(77-54)21-72-52(69)44(67)40(64)41(27(20-56)76-52)74-45-39(63)36(60)33(57)23(3)73-45)18-17-49(7)25(32(24)51)9-10-30-48(6)14-13-31(47(4,5)29(48)12-15-50(30,49)8)78-53(70)42(65)37(61)34(58)26(19-55)75-53/h23-45,55-67,69-71H,1,9-21H2,2-8H3/t23-,24+,25?,26?,27?,28?,29?,30?,31+,32-,33-,34-,35-,36+,37?,38?,39+,40?,41-,42+,43+,44+,45?,48+,49-,50-,51+,52+,53-,54-/m1/s1 |
| InChIKey | HXAHDFAZDSJARK-WWTXSVIBSA-N |
| Formula | C54H88O25 |
| HBA | 25 |
| HBD | 16 |
| MW | 1137.27 |
| Rotatable Bonds | 12 |
| TPSA | 414.59 |
| LogP | -3.19 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 1136.56 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oreopanax guatemalensis | Araliaceae | Plantae | 2951918 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C4C(CCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9
Level: 4
Mol. Weight: 1137.27 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCC3)C5C(CC4)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1137.27 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1137.27 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7
Level: 2
Mol. Weight: 1137.27 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1137.27 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1137.27 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1137.27 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6
Level: 1
Mol. Weight: 1137.27 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1137.27 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1137.27 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 1137.27 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1137.27 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1828499.28
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 238964489.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- 57.09
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -5557763.84
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.74
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -433709024129.02
- Rat (Acute)
- 4.12
- Rat (Chronic Oral)
- 930.04
- Fathead Minnow
- 547464904.82
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 48780239710.93
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -27105.89
- Log(P)
- -2.71
- Log S
- -2.84
- Log(Vapor Pressure)
- -1606308238.05
- Melting Point
- 169.23
- pKa Acid
- -11704393.96
- pKa Basic
- -94153.25
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8283 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8283 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8072 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8072 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7165 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7165 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.7128 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.7128 |