ID: ALA3143891
PubChem CID: 21676297
Max Phase: Preclinical
Molecular Formula: C33H40O19
Molecular Weight: 740.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
Standard InChI Key: PEFASEPMJYRQBW-DQNJWZGDSA-N
Molfile:
RDKit 2D
52 57 0 0 0 0 0 0 0 0999 V2000
21.3247 -21.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0412 -21.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0383 -20.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3229 -20.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6099 -21.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6140 -20.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9074 -20.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1921 -20.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1880 -21.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8992 -21.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8962 -22.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4803 -20.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4895 -19.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7785 -19.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0605 -19.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0578 -20.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7694 -20.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3481 -19.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.7487 -23.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7417 -23.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4519 -24.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.5840 -25.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5736 -26.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2800 -26.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0007 -26.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0105 -25.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2995 -25.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3063 -24.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7302 -25.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2691 -27.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0233 -24.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0387 -22.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4438 -25.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7097 -26.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7512 -20.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4672 -20.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4677 -21.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1797 -21.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8950 -21.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8939 -20.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1774 -20.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7537 -21.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1796 -22.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6095 -21.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6082 -20.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3245 -22.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0
23 24 1 0
24 25 1 0
8 12 1 0
24 26 1 6
5 1 1 0
26 27 1 0
12 13 2 0
28 27 1 1
28 29 1 0
2 3 1 0
13 14 1 0
14 15 2 0
3 4 2 0
28 33 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
15 16 1 0
33 34 1 6
4 6 1 0
32 35 1 6
16 17 2 0
30 36 1 6
17 12 1 0
22 37 1 6
5 10 1 0
21 38 1 1
15 18 1 0
23 39 1 1
6 7 1 0
31 40 1 1
9 19 1 0
3 41 1 0
7 8 1 0
42 41 1 6
42 43 1 0
20 19 1 6
20 21 1 0
8 9 2 0
9 10 1 0
5 6 2 0
42 47 1 0
43 44 1 0
44 45 1 0
45 46 1 0
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1 52 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: 740.66 | Molecular Weight (Monoisotopic): 740.2164 | AlogP: -2.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 308.12 | Molecular Species: NEUTRAL | HBA: 19 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.08 | CX Basic pKa: ┄ | CX LogP: -1.79 | CX LogD: -2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: 1.59 |
| 1. Manthey JA, Grohmann K, Montanari A, Ash K, Manthey CL.. (1999) Polymethoxylated flavones derived from citrus suppress tumor necrosis factor-alpha expression by human monocytes., 62 (3): [PMID:10096854] [10.1021/np980431j] |
| 2. Wang SS, Zhang XJ, Que S, Tu GZ, Wan D, Cheng W, Liang H, Ye J, Zhang QY.. (2012) 3-Hydroxy-3-methylglutaryl flavonol glycosides from Oxytropis falcata., 75 (7): [PMID:22775441] [10.1021/np300292f] |
Source(1):