ID: ALA2304265
PubChem CID: 44583989
Max Phase: Preclinical
Molecular Formula: C45H70O12
Molecular Weight: 803.04
Molecule Type: Small molecule
Associated Items:
Synonyms: Arabidopside B | CHEMBL2304265
Canonical SMILES: CC/C=C\C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC[C@@H]1C=CC(=O)[C@@H]1C/C=C\CC
Standard InChI: InChI=1S/C45H70O12/c1-3-5-13-21-35-32(25-27-37(35)47)19-15-9-7-11-17-23-40(49)54-30-34(31-55-45-44(53)43(52)42(51)39(29-46)57-45)56-41(50)24-18-12-8-10-16-20-33-26-28-38(48)36(33)22-14-6-4-2/h5-6,13-14,25-28,32-36,39,42-46,51-53H,3-4,7-12,15-24,29-31H2,1-2H3/b13-5-,14-6-/t32-,33-,34-,35-,36-,39-,42+,43+,44-,45-/m1/s1
Standard InChI Key: SYJOSMLJXIQXFJ-IVVROMSISA-N
Molfile:
RDKit 2D
57 59 0 0 0 0 0 0 0 0999 V2000
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16.7582 -13.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4687 -13.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1952 -13.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1890 -8.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3593 -9.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9333 -9.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9337 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6506 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3673 -10.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0844 -10.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6524 -11.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 -10.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2129 -9.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2115 -8.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28 29 1 0
14 15 1 0
30 29 1 1
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44 33 1 6
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: 803.04 | Molecular Weight (Monoisotopic): 802.4867 | AlogP: 6.17 | #Rotatable Bonds: 29 |
| Polar Surface Area: 186.12 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.21 | CX Basic pKa: ┄ | CX LogP: 7.88 | CX LogD: 7.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 1.44 |
| 1. Hisamatsu Y, Goto N, Sekiguchi M, Hasegawa K, Shigemori H.. (2005) Oxylipins arabidopsides C and D from Arabidopsis thaliana., 68 (4): [PMID:15844959] [10.1021/np0495938] |
Source(1):