ID: ALA4549201
PubChem CID: 155549332
Max Phase: Preclinical
Molecular Formula: C22H32O13
Molecular Weight: 504.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/CO)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c1OC
Standard InChI: InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(17(12)31-2)33-20-18(16(27)15(26)14(8-24)34-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16+,18-,19+,20-,21+,22-/m1/s1
Standard InChI Key: ZGEJPEQJDSHJDX-RFBWFMNOSA-N
Molfile:
RDKit 2D
36 38 0 0 0 0 0 0 0 0999 V2000
17.3232 -2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3221 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0369 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7533 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7505 -2.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0350 -1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4633 -1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1794 -2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8922 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6083 -2.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0367 -4.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6087 -1.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6085 -1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6073 -3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8932 -3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3221 -4.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6121 -4.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8997 -4.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8953 -5.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6095 -6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3281 -5.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1870 -4.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4708 -4.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1792 -6.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6065 -6.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0431 -6.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0441 -6.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3751 -7.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6274 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4523 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7099 -7.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9364 -8.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5997 -9.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4233 -8.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4947 -7.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7586 -6.4694 0.0000 H 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
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
3 11 1 0
1 12 1 0
12 13 1 0
2 14 1 0
14 15 1 0
16 11 1 1
16 17 1 0
16 21 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
18 22 1 1
22 23 1 0
19 24 1 6
20 25 1 1
21 26 1 6
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 27 1 0
30 32 1 1
32 33 1 0
30 34 1 0
31 35 1 6
27 36 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: 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: 504.49 | Molecular Weight (Monoisotopic): 504.1843 | AlogP: -2.65 | #Rotatable Bonds: 10 |
| Polar Surface Area: 196.99 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.81 | CX Basic pKa: ┄ | CX LogP: -2.35 | CX LogD: -2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 2.36 |
| 1. Thao NP, Luyen BT, Vinh le B, Lee JY, Kwon YI, Kim YH.. (2016) Rat intestinal sucrase inhibited by minor constituents from the leaves and twigs of Archidendron clypearia (Jack.) Nielsen., 26 (17): [PMID:27481560] [10.1016/j.bmcl.2016.07.044] |
Source(1):