ID: ALA4744258
PubChem CID: 162645734
Max Phase: Preclinical
Molecular Formula: C43H46O9
Molecular Weight: 706.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(=O)/C=C/c4ccccc4)C[C@H](OC(=O)c4ccccc4)[C@@]1(C)[C@@H]23
Standard InChI: InChI=1S/C43H46O9/c1-25-29(28-18-19-48-23-28)20-30-36(25)43(4)31(21-35(45)47-5)42(3)33(52-40(46)27-14-10-7-11-15-27)22-32(41(2)24-49-37(38(41)42)39(43)50-30)51-34(44)17-16-26-12-8-6-9-13-26/h6-19,23,29-33,37-39H,20-22,24H2,1-5H3/b17-16+/t29-,30-,31-,32-,33+,37-,38+,39-,41-,42+,43-/m1/s1
Standard InChI Key: OVQXVTHWFNRHQE-VUWYFNAQSA-N
Molfile:
RDKit 2D
56 63 0 0 0 0 0 0 0 0999 V2000
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17.2637 -15.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5041 -16.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.5082 -12.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3427 -11.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0515 -11.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.5024 -11.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7946 -12.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0873 -12.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3800 -12.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3796 -13.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0923 -14.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7966 -13.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8309 -16.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1360 -16.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5508 -16.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4161 -16.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7213 -16.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0059 -16.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3116 -16.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3362 -17.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0611 -17.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7525 -17.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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9 2 1 0
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1 19 1 0
18 10 1 0
9 11 1 1
10 12 1 1
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8 14 1 6
3 15 1 1
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21 22 1 0
22 23 1 0
23 24 1 0
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25 21 2 0
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28 29 1 0
29 30 2 0
30 26 1 0
24 26 1 6
18 31 1 1
22 32 1 6
19 33 1 1
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34 35 2 0
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37 38 1 0
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39 41 1 0
41 42 2 0
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13 47 1 0
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56 51 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 706.83 | Molecular Weight (Monoisotopic): 706.3142 | AlogP: 7.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.83 | CX LogD: 6.83 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 2.40 |
| 1. Song M,Zhang J,Chan G,Hou Y,Chen XP,Zhang XQ,Ye WC,Zhang QW. (2020) Bioactive Limonoids and Triterpenoids from the Fruits of Melia azedarach., 83 (12): [PMID:33253570] [10.1021/acs.jnatprod.9b01151] |
Source(1):