ID: ALA1765596
Max Phase: Preclinical
Molecular Formula: C46H74O16
Molecular Weight: 883.08
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Pitheduloside C
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1
Standard InChI Key: WBBKABSSSHJZGN-WCSFHXAVSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 883.08 | Molecular Weight (Monoisotopic): 882.4977 | AlogP: 1.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 254.52 | Molecular Species: ACID | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: -0.06 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.12 | Np Likeness Score: 2.61 |
| 1. Zhang H, Samadi AK, Rao KV, Cohen MS, Timmermann BN.. (2011) Cytotoxic oleanane-type saponins from Albizia inundata., 74 (3): [PMID:21314099] [10.1021/np100702p] |
| 2. Kakuta K, Baba M, Ito S, Kinoshita K, Koyama K, Takahashi K.. (2012) New triterpenoid saponins from cacti and anti-type I allergy activity of saponins from cactus., 22 (14): [PMID:22704889] [10.1016/j.bmcl.2012.05.058] |
| 3. Ye X, Yu S, Liang Y, Huang H, Lian XY, Zhang Z.. (2014) Bioactive triterpenoid saponins and phenolic compounds against glioma cells., 24 (22): [PMID:25442304] [10.1016/j.bmcl.2014.09.087] |
Source(1):
