ID: ALA4062474
PubChem CID: 137637808
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-FDONEJAZSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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19.1920 -21.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 -20.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7559 -21.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7507 -21.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4645 -22.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4870 -19.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7731 -19.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0412 -20.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3199 -21.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6108 -20.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8917 -21.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8807 -21.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5951 -22.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3206 -21.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1787 -20.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5857 -23.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.4809 -18.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1966 -18.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.4983 -16.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7774 -17.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5070 -16.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1805 -15.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9368 -14.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1118 -14.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8475 -15.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4726 -17.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7667 -19.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0545 -17.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0524 -20.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9038 -18.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3464 -20.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3553 -17.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9235 -18.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2068 -18.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4875 -18.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2093 -19.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6246 -21.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6168 -21.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9106 -20.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8949 -22.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
7 8 1 0
4 9 1 0
10 9 1 1
10 11 1 0
10 15 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
12 16 1 1
14 17 1 1
13 18 1 6
15 19 1 6
16 20 1 0
21 22 1 0
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22 23 1 0
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25 24 1 0
25 26 1 0
25 29 1 0
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27 28 1 0
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29 30 1 0
29 34 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 35 1 0
33 35 1 1
30 40 1 1
29 41 1 1
25 42 1 6
26 43 1 1
31 44 2 0
23 45 1 6
24 46 1 6
21 47 1 6
47 48 1 0
48 49 1 0
48 50 2 0
45 51 1 0
51 52 1 0
51 53 2 0
52 54 2 0
54 1 1 0
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):