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Smilaxchinoside C
- Family: Plantae - Arecaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoidal Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@@](C)(O)/C(=C/C[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)/O4)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C45H72O18/c1-19(18-57-40-36(54)34(52)31(49)27(16-46)61-40)6-9-29-45(5,56)39-26(60-29)15-25-23-8-7-21-14-22(10-12-43(21,3)24(23)11-13-44(25,39)4)59-42-38(35(53)32(50)28(17-47)62-42)63-41-37(55)33(51)30(48)20(2)58-41/h7,9,19-20,22-28,30-42,46-56H,6,8,10-18H2,1-5H3/b29-9-/t19-,20+,22+,23-,24+,25+,26+,27-,28-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43+,44+,45+/m1/s1 |
| InChIKey | YKLDMZKLOGKIBS-WEUXYAGPSA-N |
| Formula | C45H72O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 901.05 |
| Rotatable Bonds | 11 |
| TPSA | 287.14 |
| LogP | -0.91 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 63 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 900.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Raphia farinifera | Arecaceae | Plantae | 93338 |
Showing of synonyms
Smilaxchinoside C
Pubchem:
102588565
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCC=C(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 901.05 g/mol
SMILES: O1CCCCC1OCCCC=C(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 901.05 g/mol
SMILES: C=C(C1)OC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 901.05 g/mol
SMILES: O1CCCCC1OCCCC=C(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C=C(C1)OC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C=C(C1)OC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 901.05 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 901.05 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -6.56
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1285.780
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 168837.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.930
- Plasma Protein Binding
- 88.9
- 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
- 1.300
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -3921.450
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.200
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.430
- 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
- -306430354.120
- Rat (Acute)
- 3.730
- Rat (Chronic Oral)
- 4.700
- Fathead Minnow
- 386810.270
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 34461025.860
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -3.000
- Log(P)
- 0.63
- Log S
- -2.59
- Log(Vapor Pressure)
- -1134615.88
- Melting Point
- 256.62
- pKa Acid
- -8178.24
- pKa Basic
- -35.92
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8418 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8217 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7895 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7752 |
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7005 |