Hamiltonin I; 11(S)-hydrohexadecanoic acid 11-O-(4-O-n-hexadecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside-(1,2-lactone)

ID: ALA5179272

Chembl Id: CHEMBL5179272

PubChem CID: 168271799

Max Phase: Preclinical

Molecular Formula: C66H118O20

Molecular Weight: 1231.65

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](OC(=O)CCCCCCCCC)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C

Standard InChI:  InChI=1S/C66H118O20/c1-8-11-14-16-18-19-20-21-22-23-27-31-35-40-48(67)81-57-44(5)77-63(55(74)53(57)72)84-58-45(6)78-64(56(75)54(58)73)85-59-46(7)79-66-62(61(59)82-49(68)41-36-30-25-17-15-12-9-2)83-50(69)42-37-32-28-24-26-29-34-39-47(38-33-13-10-3)80-65-60(86-66)52(71)51(70)43(4)76-65/h43-47,51-66,70-75H,8-42H2,1-7H3/t43-,44+,45+,46+,47+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+/m1/s1

Standard InChI Key:  BMDMHCKNCSJFGG-MMQQFZPYSA-N

Alternative Forms

1. Parent:

   

   ALA5179272

   ---

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: 1231.65

Molecular Weight (Monoisotopic): 1230.8216

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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