ID: ALA510321
PubChem CID: 44584793
Max Phase: Preclinical
Molecular Formula: C42H50N2O17
Molecular Weight: 854.86
Molecule Type: Small molecule
Associated Items:
Synonyms: Putterine B | PUTTERINE B|CHEMBL510321
Canonical SMILES: CC(=O)OC[C@]12[C@H](O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C(C)C)[C@@H]2OC(C)=O)[C@]4(C)O
Standard InChI: InChI=1S/C42H50N2O17/c1-19(2)35(49)59-30-33-40(9,53)42-32(56-23(6)46)27(39(8,61-42)17-55-38(52)26-13-11-15-44-28(26)20(3)21(4)36(50)60-33)29(58-37(51)25-12-10-14-43-16-25)31(48)41(42,18-54-22(5)45)34(30)57-24(7)47/h10-16,19-21,27,29-34,48,53H,17-18H2,1-9H3/t20-,21-,27+,29+,30-,31+,32+,33-,34-,39-,40-,41+,42-/m0/s1
Standard InChI Key: LFMFNBWWKOCWIC-MPFJVGBGSA-N
Molfile:
RDKit 2D
63 68 0 0 0 0 0 0 0 0999 V2000
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9.9462 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2046 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -0.3179 0.0000 N 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 |
|---|
| 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: 854.86 | Molecular Weight (Monoisotopic): 854.3109 | AlogP: 1.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 259.57 | Molecular Species: NEUTRAL | HBA: 19 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 3.77 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 61 | QED Weighted: 0.28 | Np Likeness Score: 1.81 |
| 1. Schaneberg BT, Green DK, Sneden AT.. (2001) Dihydroagarofuran sesquiterpene alkaloids from Maytenus putterlickoides., 64 (5): [PMID:11374957] [10.1021/np010041o] |
Source(1):