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Mannioside E
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@]1([C@@](CC2)([C@]2(C(CC1)[C@H]1[C@](CC2)(C(=O)O[C@H]2C([C@H]([C@@H](C(O2)CO[C@H]2C([C@H]([C@@H](C(O2)CO)O[C@H]2C([C@H]([C@H](C(O2)O)O)O)O)O)O)O)O)O)CC[C@H]1C(=C)C)C)C)C)C)(C)C(=O)C)O |
|---|---|
| InChI | InChI=1S/C49H78O19/c1-21(2)23-9-16-49(18-17-44(4)24(29(23)49)10-14-47(7)45(5)13-12-28(52)48(8,22(3)51)27(45)11-15-46(44,47)6)43(62)68-41-35(58)31(54)30(53)26(65-41)20-63-40-37(60)33(56)38(25(19-50)64-40)66-42-36(59)32(55)34(57)39(61)67-42/h23-42,50,52-61H,1,9-20H2,2-8H3/t23-,24?,25?,26?,27+,28-,29-,30+,31-,32-,33+,34+,35?,36?,37?,38+,39?,40+,41-,42+,44+,45-,46-,47+,48-,49-/m0/s1 |
| InChIKey | PUGMBFDIQNSFSI-DSZZWWNZSA-N |
| Formula | C49H78O19 |
| HBA | 19 |
| HBD | 11 |
| MW | 971.14 |
| Rotatable Bonds | 10 |
| TPSA | 312.05 |
| LogP | -0.09 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 970.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera mannii | Araliaceae | Plantae | 2043144 |
Showing of synonyms
Mannioside E
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 971.14 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7
Level: 2
Mol. Weight: 971.14 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 971.14 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 971.14 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 971.14 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 971.14 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 971.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 971.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 8338.23
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1090581.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 83.11
- 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
- Non-Inhibitor
Excretion
- Clearance
- 1.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -25357.87
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.71
- 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
- -1979351418.96
- Rat (Acute)
- 3.86
- Rat (Chronic Oral)
- 5.43
- Fathead Minnow
- 2498518.52
- 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
- 222617656.31
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -110.91
- Log(P)
- 1.3
- Log S
- -3.15
- Log(Vapor Pressure)
- -7330536.76
- Melting Point
- 250.96
- pKa Acid
- -53329.02
- pKa Basic
- -409.68
| 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 | 0.8685 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8402 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8282 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8124 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7923 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7860 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7603 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7425 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7127 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7124 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7096 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7041 |