Hamiltonioside I; methyl ester 11(S)-hydroxyhexadecanoate 11-O-beta-D-glucopyranosyl-(1->3)-O-[alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside

ID: ALA5175116

Chembl Id: CHEMBL5175116

PubChem CID: 168277322

Max Phase: Preclinical

Molecular Formula: C59H106O25

Molecular Weight: 1215.47

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C59H106O25/c1-8-10-12-13-14-15-18-22-26-30-39(62)80-54-53(84-57-48(71)44(67)42(65)37(31-60)79-57)51(82-55-47(70)43(66)40(63)32(3)74-55)35(6)77-59(54)81-50-34(5)76-56(49(72)46(50)69)83-52-45(68)41(64)33(4)75-58(52)78-36(27-23-11-9-2)28-24-20-17-16-19-21-25-29-38(61)73-7/h32-37,40-60,63-72H,8-31H2,1-7H3/t32-,33+,34-,35-,36-,37+,40-,41-,42+,43+,44-,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  ODLMBHOSZWKJSJ-USEHYBLTSA-N

Alternative Forms

1. Parent:

   

   ALA5175116

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1215.47

Molecular Weight (Monoisotopic): 1214.7023

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References

1. Moreno-Velasco A, Flores-Tafoya PJ, Fragoso-Serrano M, Leitão SG, Pereda-Miranda R..  (2022)  Resin Glycosides from Operculina hamiltonii and Their Synergism with Vinblastine in Cancer Cells.,  85  (10.0): [PMID:36162138] [10.1021/acs.jnatprod.2c00594]

Source

Source(1):

• Scientific Literature