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Elasticoside
- Family: Plantae - Moraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-34-32(48)30(46)28(44)21(3)53-34)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-33(49)31(47)29(45)23(18-43)54-35/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21+,23-,24+,25-,26?,27+,28+,29-,30-,31+,32-,33-,34-,35+,39+,40-,41+,42-/m1/s1 |
| InChIKey | NNBJTWUAVXIXOA-MVKFZKHQSA-N |
| Formula | C42H66O14 |
| HBA | 13 |
| HBD | 8 |
| MW | 794.98 |
| Rotatable Bonds | 6 |
| TPSA | 232.9 |
| LogP | 2.26 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 794.45 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ficus elastica | Moraceae | Plantae | 182112 |
Showing of synonyms
Elasticoside
Pubchem:
102342368
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 794.98 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 794.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 794.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 794.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 794.98 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.87
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 18.680
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3242.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.050
- Plasma Protein Binding
- 103.8
- 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
- 3.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -80.280
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.090
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.140
- 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
- -5888824.080
- Rat (Acute)
- 2.850
- Rat (Chronic Oral)
- 3.960
- Fathead Minnow
- 7438.950
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 658932.870
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.840
- Log(P)
- 2.51
- Log S
- -3.6
- Log(Vapor Pressure)
- -21570.9
- Melting Point
- 269.8
- pKa Acid
- -112.84
- pKa Basic
- 6.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7062 |