ID: ALA4075844
PubChem CID: 137651388
Max Phase: Preclinical
Molecular Formula: C36H44O16
Molecular Weight: 732.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(O)C(=O)O[C@H](c4ccoc4)C[C@@]32C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C36H44O16/c1-17(38)48-24-13-22(20-8-10-36(45)34(44)52-25(19-9-11-47-16-19)14-35(36,2)28(20)29(24)40)49-27(39)7-5-18-4-6-21(23(12-18)46-3)50-33-32(43)31(42)30(41)26(15-37)51-33/h4-7,9,11-12,16,20,22,24-26,28-33,37,40-43,45H,8,10,13-15H2,1-3H3/b7-5+/t20-,22-,24+,25+,26-,28+,29+,30-,31+,32-,33-,35+,36-/m1/s1
Standard InChI Key: ZEQYXKUYQUOTKQ-YSWNFZFTSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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18.2841 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2951 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5921 -4.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.7498 -6.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4648 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3536 -4.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1701 -6.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3633 -3.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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 |
|---|
| Molecular Weight: 732.73 | Molecular Weight (Monoisotopic): 732.2629 | AlogP: 0.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 241.11 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.79 | CX Basic pKa: ┄ | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: 2.33 |
| 1. Jiang H, Zhang GJ, Liu YF, Wang HS, Liang D.. (2017) Clerodane Diterpenoid Glucosides from the Stems of Tinospora sinensis., 80 (4): [PMID:28358196] [10.1021/acs.jnatprod.6b00976] |
Source(1):