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

ID: ALA2349415

PubChem CID: 71718400

Max Phase: Preclinical

Molecular Formula: C75H118O39

Molecular Weight: 1643.73

Molecule Type: Unknown

Names and Identifiers

Synonyms: SA1641 | CHEMBL2349415|SA1641

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C(=O)O)[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](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C75H118O39/c1-26-38(81)42(85)47(90)64(102-26)108-54-28(3)104-67(58(50(54)93)112-65-49(92)44(87)53(27(2)103-65)107-63-52(95)55(33(80)24-101-63)109-61-45(88)39(82)31(78)22-99-61)114-69(98)75-18-16-70(4,5)20-30(75)29-10-11-36-71(6)14-13-37(72(7,25-77)35(71)12-15-74(36,9)73(29,8)17-19-75)106-68-59(113-66-48(91)43(86)41(84)34(21-76)105-66)56(51(94)57(111-68)60(96)97)110-62-46(89)40(83)32(79)23-100-62/h10,25-28,30-59,61-68,76,78-95H,11-24H2,1-9H3,(H,96,97)/t26-,27+,28-,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-,59-,61+,62+,63+,64+,65+,66+,67+,68+,71+,72+,73-,74-,75+/m1/s1

Standard InChI Key:  UAEZPQXQAIYKCX-VDDIDERSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2349415

   (2S,3S,4S,5R,6S)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3

Molecule Features

Natural Product: Yes

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: 1643.73

Molecular Weight (Monoisotopic): 1642.7250

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. Gilabert-Oriol R, Mergel K, Thakur M, von Mallinckrodt B, Melzig MF, Fuchs H, Weng A..  (2013)  Real-time analysis of membrane permeabilizing effects of oleanane saponins.,  21  (8): [PMID:23454223] [10.1016/j.bmc.2013.01.061]

Source

Source(1):

• Scientific Literature