ID: ALA4089026
PubChem CID: 137642317
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](O)[C@H](OC(C)=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)48-32-21(39)13-23(20-8-10-36(45)34(44)52-25(19-9-11-47-16-19)14-35(36,2)28(20)32)49-27(40)7-5-18-4-6-22(24(12-18)46-3)50-33-31(43)30(42)29(41)26(15-37)51-33/h4-7,9,11-12,16,20-21,23,25-26,28-33,37,39,41-43,45H,8,10,13-15H2,1-3H3/b7-5+/t20-,21+,23-,25+,26-,28+,29-,30+,31-,32+,33-,35+,36-/m1/s1
Standard InChI Key: OFGNCJXCGQIAAN-DRKMPLNISA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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35.2297 -4.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9310 -4.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9310 -3.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6281 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6270 -4.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3234 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0278 -4.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3298 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0272 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7326 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7417 -2.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.0443 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3337 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0529 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7167 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4765 0.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.6634 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4028 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0190 -2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3232 -3.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6212 -2.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
36.6191 -5.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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35.2118 -6.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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34.5080 -5.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7964 -5.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0926 -5.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1036 -4.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4006 -4.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6881 -4.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6830 -5.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3866 -5.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4087 -3.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7050 -3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9837 -4.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2727 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5738 -4.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8649 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8541 -5.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5583 -5.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2733 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1621 -4.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5489 -6.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1416 -5.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9786 -5.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1718 -3.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2249 -1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2259 -1.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5166 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
3 6 1 0
5 4 1 0
5 6 1 0
5 9 1 0
6 7 1 0
7 8 1 0
8 10 1 0
9 10 1 0
9 14 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 15 1 0
13 15 1 1
10 20 1 1
9 21 1 1
5 22 1 6
6 23 1 1
11 24 2 0
3 25 1 6
4 26 1 6
1 27 1 6
25 28 1 0
28 29 2 0
28 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 32 1 0
34 38 1 0
38 39 1 0
35 40 1 0
41 40 1 1
41 42 1 0
41 46 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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44 49 1 6
46 50 1 6
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26 52 1 0
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52 54 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: 2.49 |
| 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):