Isorugosin H

ID: ALA4174325

Chembl Id: CHEMBL4174325

PubChem CID: 145950621

Max Phase: Preclinical

Molecular Formula: C89H62O56

Molecular Weight: 2027.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(Oc8c(C(=O)O)cc(O)c(O)c8O)c(O)c7O)C(=O)O[C@H]6[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c3O)C(=O)[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C89H62O56/c90-30-1-19(2-31(91)54(30)105)79(124)140-74-52-46(137-88(144-83(128)23-9-38(98)58(109)39(99)10-23)76(74)142-81(126)21-5-34(94)56(107)35(95)6-21)17-133-84(129)25-11-40(100)59(110)65(116)49(25)48-24(53(52)104)15-44(63(114)67(48)118)136-72-29(14-43(103)62(113)70(72)121)87(132)145-89-77(143-82(127)22-7-36(96)57(108)37(97)8-22)75(141-80(125)20-3-32(92)55(106)33(93)4-20)73-47(138-89)18-134-85(130)26-12-41(101)60(111)66(117)50(26)51-27(86(131)139-73)16-45(64(115)68(51)119)135-71-28(78(122)123)13-42(102)61(112)69(71)120/h1-16,46-47,52,73-77,88-103,105-121H,17-18H2,(H,122,123)/t46-,47-,52+,73-,74+,75+,76-,77-,88+,89+/m1/s1

Standard InChI Key:  CGGIDNHTNYWEBP-XKMQQPDDSA-N

Alternative Forms

1. Parent:

   

   ALA4174325

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Molecule Features

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

Calculated Properties

Molecular Weight: 2027.42

Molecular Weight (Monoisotopic): 2026.2004

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References

1. Shimozu Y, Kuroda T, Tsuchiya T, Hatano T..  (2017)  Structures and Antibacterial Properties of Isorugosins H-J, Oligomeric Ellagitannins from Liquidambar formosana with Characteristic Bridging Groups between Sugar Moieties.,  80  (10): [PMID:29019685] [10.1021/acs.jnatprod.7b00496]

Source

Source(1):

• Scientific Literature