ID: ALA3120500
Cas Number: 129587-06-0
PubChem CID: 13936707
Product Number: D650202, Order Now?
Max Phase: Preclinical
Molecular Formula: C20H26O9
Molecular Weight: 410.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@H](C)[C@H]4O
Standard InChI: InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1
Standard InChI Key: PKICXNXDFYYYGH-QWRBDCSPSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
9.0469 -13.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0469 -14.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7590 -14.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7590 -13.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4712 -13.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4722 -14.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 -14.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1811 -13.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6198 -12.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9044 -11.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1820 -12.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3312 -13.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7590 -12.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1763 -13.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2639 -12.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4694 -11.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4638 -12.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7587 -15.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3372 -11.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6127 -13.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8973 -13.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8889 -14.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5941 -14.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3093 -14.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3195 -13.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0377 -13.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0193 -14.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8806 -15.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4680 -15.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9100 -11.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9015 -12.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6057 -13.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 2 0
3 6 1 0
5 4 1 0
5 6 1 0
5 8 1 0
6 7 1 0
7 22 1 0
8 21 1 0
8 11 1 0
20 9 1 0
9 10 1 0
10 11 1 0
1 12 2 0
4 13 1 1
8 14 1 6
21 15 1 1
11 16 1 1
5 17 1 1
3 18 1 0
9 19 1 6
20 21 1 0
20 25 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 1
24 27 2 0
22 28 1 1
6 29 1 6
10 30 1 6
11 31 1 0
31 15 1 0
20 32 1 1
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: 410.42 | Molecular Weight (Monoisotopic): 410.1577 | AlogP: -1.75 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 153.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.80 | CX Basic pKa: ┄ | CX LogP: -1.66 | CX LogD: -1.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: 3.95 |
| 1. Tran TV, Malainer C, Schwaiger S, Atanasov AG, Heiss EH, Dirsch VM, Stuppner H.. (2014) NF-κB inhibitors from Eurycoma longifolia., 77 (3): [PMID:24467387] [10.1021/np400701k] |
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