ID: ALA4868803
PubChem CID: 164620243
Max Phase: Preclinical
Molecular Formula: C35H46O14
Molecular Weight: 690.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(C)(O)[C@]5(C)[C@H]4[C@H]([C@H](C)C(=O)[C@H]5O)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](OC(C)=O)C(=O)[C@H]1C[C@@H]3O[C@H]3[C@H](OC(C)=O)[C@]21C
Standard InChI: InChI=1S/C35H46O14/c1-11-19-22-27(49-35(9,43)34(22,8)29(42)23(11)40)20-18-21(28(45-13(3)37)31(33(19,20)7)47-15(5)39)32(6)16(24(41)26(18)44-12(2)36)10-17-25(48-17)30(32)46-14(4)38/h11,16-22,25-31,42-43H,10H2,1-9H3/t11-,16+,17-,18-,19-,20+,21+,22-,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35?/m0/s1
Standard InChI Key: BWCHZUIXNWXROB-ULSYMNTFSA-N
Molfile:
RDKit 2D
57 63 0 0 0 0 0 0 0 0999 V2000
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33.3583 -9.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9812 -12.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5024 -11.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6973 -11.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1210 -12.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1285 -9.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6996 -10.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.8318 -13.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6001 -9.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.3900 -10.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9039 -11.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5574 -9.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8426 -10.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4219 -8.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5599 -12.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0748 -9.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4071 -11.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4075 -12.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9773 -10.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2634 -11.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7810 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6803 -11.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1339 -10.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.7027 -10.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0000 -8.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4281 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4241 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5464 -9.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9847 -11.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5574 -8.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2723 -11.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2893 -8.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0300 -10.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2047 -10.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2575 -9.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2723 -12.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1183 -13.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1249 -11.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7102 -7.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9920 -9.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9732 -13.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.7190 -8.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6902 -11.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.6857 -13.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7652 -12.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1399 -7.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2723 -10.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4342 -8.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9721 -10.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23 21 1 0
24 7 1 1
17 15 2 0
18 26 1 1
36 17 1 0
25 39 1 0
42 23 1 0
30 43 1 0
30 8 1 6
48 33 1 0
5 32 1 0
34 54 2 0
23 53 1 0
13 38 1 0
28 52 2 0
35 56 1 6
46 29 1 6
33 40 1 0
37 3 1 0
25 16 1 0
16 1 1 0
11 10 1 1
5 51 1 6
36 2 1 1
44 3 1 0
19 6 1 1
19 18 1 0
33 50 2 0
30 24 1 0
16 31 1 1
42 41 1 1
45 27 2 0
37 5 1 0
17 43 1 0
37 20 1 1
12 53 1 6
25 57 1 6
23 4 1 0
5 18 1 0
25 1 1 0
39 55 1 6
24 35 1 0
24 46 1 0
45 9 1 0
11 42 1 0
34 47 1 0
28 19 1 0
46 12 1 0
35 32 1 0
16 44 1 0
3 28 1 0
12 11 1 0
13 14 2 0
32 48 1 6
37 39 1 0
6 45 1 0
30 11 1 0
36 42 1 0
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43 22 1 6
18 46 1 0
56 34 1 0
55 13 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 690.74 | Molecular Weight (Monoisotopic): 690.2888 | AlogP: 0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 201.56 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.72 | CX Basic pKa: ┄ | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: ┄ | Heavy Atoms: 49 | QED Weighted: 0.24 | Np Likeness Score: 2.17 |
| 1. He J, Ma R, Li ZH, Feng T, Liu JK.. (2021) Taccachatrones A-G, Highly Oxidized Steroids from the Rhizomes of Tacca chantrierii and Their Cytotoxicity Assessment., 84 (8.0): [PMID:34355562] [10.1021/acs.jnatprod.1c00342] |
Source(1):