Shishicrellastatin A

ID: ALA1915720

Chembl Id: CHEMBL1915720

PubChem CID: 57402561

Max Phase: Preclinical

Molecular Formula: C56H83Na3O16S3

Molecular Weight: 1111.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Shishicrellastatin A | Shishicrellastatin A|CHEMBL1915720|BDBM50484453

Canonical SMILES:  C[C@H]([C@@H]1C[C@H]2C[C@](C)(OC2(C)C)[C@@H](CC[C@@H](C)[C@H]2CC[C@H]3C4=C(CC[C@]23C)[C@@]2(C)C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](C)C2=CC4)O1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@]12CC[C@](O)(OC1)[C@@H](C)[C@@H]2[C@@H](OS(=O)(=O)[O-])C3.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C56H86O16S3.3Na/c1-30(37-14-16-40-35-12-13-39-32(3)49(71-75(64,65)66)46(70-74(61,62)63)28-53(39,9)42(35)19-21-51(37,40)7)11-18-47-54(10)27-34(50(5,6)72-54)25-44(68-47)31(2)38-15-17-41-36-26-45(69-73(58,59)60)48-33(4)56(57)24-23-55(48,29-67-56)43(36)20-22-52(38,41)8;;;/h13,30-34,37-38,40-41,44-49,57H,11-12,14-29H2,1-10H3,(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/q;3*+1/p-3/t30-,31+,32-,33+,34+,37-,38-,40+,41+,44+,45+,46+,47-,48-,49+,51-,52-,53+,54+,55+,56+;;;/m1.../s1

Standard InChI Key:  LXWKUGWDXFOHNA-DVEFMRHVSA-K

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 1111.49

Molecular Weight (Monoisotopic): 1110.5078

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References

1. Murayama S, Imae Y, Takada K, Kikuchi J, Nakao Y, van Soest RW, Okada S, Matsunaga S..  (2011)  Shishicrellastatins, inhibitors of cathepsin B, from the marine sponge Crella (Yvesia) spinulata.,  19  (22): [PMID:21764589] [10.1016/j.bmc.2011.06.052]

Source

Source(1):

• Scientific Literature