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(23S)-3beta,23-dihydroxyspirosta-5,25(27)-dien-1beta-yl O-beta-D-apiofuranosyl-(1->3)-O-(4-O-acetyl-alpha-L-rhamnopyranosyl)-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-alpha-L-arabinopyranoside

main product photo

ID: ALA502661

PubChem CID: 11094306

Max Phase: Preclinical

Molecular Formula: C50H76O22

Molecular Weight: 1029.14

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1

Standard InChI:  InChI=1S/C50H76O22/c1-20-11-32(56)50(65-15-20)21(2)34-31(72-50)14-28-26-8-7-24-12-25(53)13-33(48(24,6)27(26)9-10-47(28,34)5)68-45-41(39(30(55)17-63-45)69-43-36(58)35(57)29(54)16-62-43)71-44-37(59)40(38(22(3)66-44)67-23(4)52)70-46-42(60)49(61,18-51)19-64-46/h7,21-22,25-46,51,53-61H,1,8-19H2,2-6H3/t21-,22-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50-/m0/s1

Standard InChI Key:  LQVHUXJTFQZCFZ-QWMGIQMMSA-N

Molfile:  

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M  END

Associated Targets(Human)

HSC-2 (771 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1029.14Molecular Weight (Monoisotopic): 1028.4828AlogP: ┄#Rotatable Bonds: ┄
Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄
#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄
Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄

References

1. Watanabe K, Mimaki Y, Sakagami H, Sashida Y..  (2003)  Bufadienolide and spirostanol glycosides from the rhizomes of helleborusorientalis.,  66  (2): [PMID:12608856] [10.1021/np0203638]

Source

Source(1):

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