Select a section from the left sidebar
Cesdiurin II
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Furostanol Steroidal Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C46H76O20/c1-19(18-60-41-37(56)34(53)32(51)28(15-47)62-41)8-11-46(59-5)20(2)31-27(66-46)13-24-22-7-6-21-12-26(25(50)14-45(21,4)23(22)9-10-44(24,31)3)61-42-39(58)36(55)40(30(17-49)64-42)65-43-38(57)35(54)33(52)29(16-48)63-43/h6,19-20,22-43,47-58H,7-18H2,1-5H3/t19?,20-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+/m0/s1 |
| InChIKey | NHLCPPNUWOMKTJ-ONBVZHSYSA-N |
| Formula | C46H76O20 |
| HBA | 20 |
| HBD | 12 |
| MW | 949.09 |
| Rotatable Bonds | 14 |
| TPSA | 316.6 |
| LogP | -2.23 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 66 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 948.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cestrum diurnum | Solanaceae | Plantae | 693370 |
Showing of synonyms
Cesdiurin II
Pubchem:
101851849
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 949.09 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 949.09 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 949.09 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 949.09 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 949.09 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 949.09 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 949.09 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 949.09 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 5656.420
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 740094.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.820
- Plasma Protein Binding
- 77.55
- 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
- 1.290
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -17205.750
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.880
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -1343233822.490
- Rat (Acute)
- 3.700
- Rat (Chronic Oral)
- 4.590
- Fathead Minnow
- 1695553.180
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 151072380.880
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -68.790
- Log(P)
- -0.13
- Log S
- -2.12
- Log(Vapor Pressure)
- -4974553.09
- Melting Point
- 251.08
- pKa Acid
- -36156.44
- pKa Basic
- -267.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7836 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7836 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7043 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7043 |