ID: ALA1095422
PubChem CID: 12051846
Max Phase: Preclinical
Molecular Formula: C25H28O5
Molecular Weight: 408.49
Molecule Type: Small molecule
Associated Items:
Synonyms: Erysubin D | erysubin D|CHEMBL1095422|BDBM50317439
Canonical SMILES: CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc4c(c3O[C@@H]21)CC(O)C(C)(C)O4
Standard InChI: InChI=1S/C25H28O5/c1-13(2)5-6-14-9-16-21(11-19(14)26)28-12-18-15-7-8-20-17(23(15)29-24(16)18)10-22(27)25(3,4)30-20/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
Standard InChI Key: UNODSKHATHZQGW-HRKCMRQESA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
14.1655 -7.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1643 -8.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8790 -9.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8772 -7.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5923 -7.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5911 -8.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0316 -7.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3102 -7.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0304 -8.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3070 -9.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4754 -9.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6457 -9.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3023 -9.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9508 -9.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4667 -9.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7410 -8.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5874 -9.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4511 -7.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6098 -10.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7890 -10.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4527 -11.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9331 -12.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7538 -11.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0943 -11.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9656 -12.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5489 -12.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5939 -12.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4497 -9.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4491 -9.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7345 -10.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7338 -11.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0206 -9.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
14 15 2 0
15 12 1 0
5 8 1 0
9 16 1 6
6 10 1 0
10 17 1 6
9 7 1 0
1 18 1 0
19 20 2 0
7 8 1 0
9 10 1 0
5 4 2 0
4 1 1 0
5 6 1 0
10 11 1 0
19 24 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
11 13 1 0
23 25 1 0
9 12 1 0
23 26 1 0
22 27 1 0
2 3 1 0
2 28 1 0
12 13 2 0
28 29 1 0
13 20 1 0
29 30 2 0
3 6 2 0
30 31 1 0
19 14 1 0
30 32 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: Yes | 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: 408.49 | Molecular Weight (Monoisotopic): 408.1937 | AlogP: 4.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.22 | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: 3.04 |
| 1. Nguyen PH, Nguyen TN, Kang KW, Ndinteh DT, Mbafor JT, Kim YR, Oh WK.. (2010) Prenylated pterocarpans as bacterial neuraminidase inhibitors., 18 (9): [PMID:20363636] [10.1016/j.bmc.2010.03.005] |
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