(23S,24S)-3beta,23,24-trihydroxyspirosta-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: ALA498912

PubChem CID: 10942114

Max Phase: Preclinical

Molecular Formula: C50H76O23

Molecular Weight: 1045.14

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

Standard InChI:  InChI=1S/C50H76O23/c1-19-14-66-50(41(60)33(19)56)20(2)32-30(73-50)13-27-25-8-7-23-11-24(53)12-31(48(23,6)26(25)9-10-47(27,32)5)69-45-40(38(29(55)16-64-45)70-43-35(58)34(57)28(54)15-63-43)72-44-36(59)39(37(21(3)67-44)68-22(4)52)71-46-42(61)49(62,17-51)18-65-46/h7,20-21,24-46,51,53-62H,1,8-18H2,2-6H3/t20-,21-,24+,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:  GABVROJQHMIKLI-VNHQRXCKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA498912

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

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: 1045.14

Molecular Weight (Monoisotopic): 1044.4777

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