(2R,3R,4S,5S)-6-((3S,4aR,6aR,6bS,8aS,12aS,14bR)-8a-(((2S,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-5-hydroxy-4-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-3-((3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA2442203

PubChem CID: 73348072

Max Phase: Preclinical

Molecular Formula: C58H92O26

Molecular Weight: 1205.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H](C(=O)O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C58H92O26/c1-24-32(61)35(64)38(67)47(78-24)81-41-40(69)49(83-43(45(71)72)42(41)82-46-37(66)33(62)27(60)20-75-46)80-31-12-13-54(6)29(53(31,4)5)11-14-56(8)30(54)10-9-25-26-19-52(2,3)15-17-57(26,18-16-55(25,56)7)51(73)84-48-39(68)36(65)34(63)28(79-48)21-76-50-44(70)58(74,22-59)23-77-50/h9,24,26-44,46-50,59-70,74H,10-23H2,1-8H3,(H,71,72)/t24-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40+,41+,42-,43-,44+,46+,47+,48+,49+,50-,54+,55-,56-,57+,58-/m1/s1

Standard InChI Key:  HMYSAPSQZRIUDZ-UQKKOPMRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2442203

   (2R,3R,4S,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-te

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: 1205.35

Molecular Weight (Monoisotopic): 1204.5877

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. Böttger S, Melzig MF..  (2013)  The influence of saponins on cell membrane cholesterol.,  21  (22): [PMID:24084294] [10.1016/j.bmc.2013.09.008]

Source

Source(1):

• Scientific Literature