3-O-[beta-D-xylopyranosyl(1->2)][-beta-D-glucopyranosyl(1->4)]-beta-D-glucopyranosiduronic acid 21-angeloyl-22-acetyl barringtogenol C

ID: ALA2018099

Chembl Id: CHEMBL2018099

PubChem CID: 70685433

Max Phase: Preclinical

Molecular Formula: C54H84O22

Molecular Weight: 1085.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: PaviosideB | PaviosideB|CHEMBL2018099

Canonical SMILES:  C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

Standard InChI:  InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(70-24(3)57)54(22-56)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-40(74-46-36(63)33(60)27(58)21-69-46)38(65)39(41(75-48)44(66)67)73-47-37(64)35(62)34(61)28(20-55)71-47/h11-12,26-43,46-48,55-56,58-65H,13-22H2,1-10H3,(H,66,67)/b23-11-/t26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1

Standard InChI Key:  IPFDFDDPNFXBGM-HXMILBFBSA-N

Alternative Forms

1. Parent:

   

   ALA2018099

   PAVIOSIDEB

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: 1085.24

Molecular Weight (Monoisotopic): 1084.5454

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References

1. Lanzotti V, Termolino P, Dolci M, Curir P..  (2012)  Paviosides A-H, eight new oleane type saponins from Aesculus pavia with cytotoxic activity.,  20  (10): [PMID:22507208] [10.1016/j.bmc.2012.03.048]

Source

Source(1):

• Scientific Literature