ID: ALA3122164
Cas Number: 7044-33-9
PubChem CID: 11735184
Max Phase: Preclinical
Molecular Formula: C35H52O15
Molecular Weight: 712.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1
Standard InChI Key: CAYUJEAJKPLCAV-XXCZCDTISA-N
Molfile:
RDKit 2D
54 60 0 0 0 0 0 0 0 0999 V2000
9.5066 -10.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9439 -8.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1790 -9.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3944 -7.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5095 -9.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1789 -12.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2377 -10.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7468 -11.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1597 -10.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2176 -7.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8942 -9.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4508 -11.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0995 -8.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8075 -7.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6077 -12.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7993 -10.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0336 -12.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4424 -9.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4578 -12.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7392 -7.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9099 -11.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8884 -8.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3215 -11.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6215 -11.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7458 -10.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1455 -12.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7384 -10.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8861 -10.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8802 -11.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9355 -10.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7426 -12.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1725 -11.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0336 -10.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1711 -10.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9569 -7.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -9.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3893 -9.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6813 -9.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7423 -12.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4114 -7.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1635 -10.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7311 -8.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4733 -11.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -9.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4558 -10.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8049 -7.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5099 -8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2204 -7.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7998 -9.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4657 -7.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 -9.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0949 -9.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6682 -10.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3215 -10.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 22 1 1
45 18 1 0
23 15 1 1
35 50 1 0
21 24 1 6
34 28 1 0
19 32 1 0
28 29 1 1
43 39 1 6
47 10 1 1
52 37 1 6
13 4 1 1
28 53 1 0
17 8 1 0
21 15 1 0
54 33 1 0
38 2 1 1
53 9 1 0
32 34 1 0
7 30 1 0
34 41 1 1
49 52 1 0
8 19 1 0
10 48 1 0
49 16 1 0
13 46 1 0
54 23 1 0
38 11 1 0
21 6 1 0
11 28 1 0
50 2 1 0
20 35 1 0
6 43 1 0
49 36 1 6
52 13 1 0
3 18 1 0
7 44 1 1
45 34 1 0
25 8 1 0
11 3 1 0
43 1 1 0
45 12 1 6
5 49 1 0
23 17 1 0
42 20 1 0
47 5 1 0
30 21 1 0
25 27 1 1
1 7 1 0
46 47 1 0
8 31 1 1
25 45 1 0
6 26 1 6
2 42 2 0
27 51 2 0
25 33 1 0
9 38 1 0
1 16 1 1
20 40 2 0
46 14 1 6
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| 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: 712.79 | Molecular Weight (Monoisotopic): 712.3306 | AlogP: -1.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 242.13 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.18 | CX Basic pKa: 0.27 | CX LogP: -1.63 | CX LogD: -2.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 50 | QED Weighted: 0.09 | Np Likeness Score: 2.82 |
| 1. Shi LS, Kuo SC, Sun HD, Morris-Natschke SL, Lee KH, Wu TS.. (2014) Cytotoxic cardiac glycosides and coumarins from Antiaris toxicaria., 22 (6): [PMID:24582402] [10.1016/j.bmc.2014.01.052] |
Source(1):