(23S,24S)-21-acetoxy-3beta,23-dihydroxy-24-[(O-beta-D-quinovopyranosyl)-oxy]spirosta-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

ID: ALA504992

PubChem CID: 10975315

Max Phase: Preclinical

Molecular Formula: C58H88O29

Molecular Weight: 1249.31

Molecule Type: Small molecule

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]2COC(C)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C58H88O29/c1-21-15-78-58(48(71)43(21)83-51-41(69)39(67)37(65)22(2)79-51)31(16-74-24(4)60)36-34(87-58)14-30-28-9-8-26-12-27(62)13-35(56(26,7)29(28)10-11-55(30,36)6)82-53-47(45(33(64)18-76-53)84-50-40(68)38(66)32(63)17-75-50)86-52-42(70)46(44(23(3)80-52)81-25(5)61)85-54-49(72)57(73,19-59)20-77-54/h8,22-23,27-54,59,62-73H,1,9-20H2,2-7H3/t22-,23+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58+/m1/s1

Standard InChI Key:  GWKXWFUKJVEVIT-OCZWOLEMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA504992

   [(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-y

Molecule Features

Natural Product: Yes

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: 1249.31

Molecular Weight (Monoisotopic): 1248.5411

AlogP: ┄

#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):

• Scientific Literature