ID: ALA2230066

Max Phase: Preclinical

Molecular Formula: C73H108O33

Molecular Weight: 1513.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2C)cc1

Standard InChI:  InChI=1S/C73H108O33/c1-31-52(100-43(79)17-12-33-10-13-34(93-9)14-11-33)49(85)56(104-62-51(87)55(103-64-57(88)73(92,29-75)30-96-64)53(32(2)97-62)101-60-50(86)54(39(78)28-95-60)102-59-47(83)44(80)38(77)27-94-59)63(98-31)106-66(91)72-22-20-67(3,4)24-36(72)35-15-16-41-68(5)25-37(76)58(105-61-48(84)46(82)45(81)40(26-74)99-61)71(8,65(89)90)42(68)18-19-70(41,7)69(35,6)21-23-72/h10-15,17,31-32,36-42,44-64,74-78,80-88,92H,16,18-30H2,1-9H3,(H,89,90)/t31-,32+,36+,37+,38+,39-,40-,41-,42-,44+,45-,46+,47-,48-,49+,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,68-,69-,70-,71+,72+,73-/m1/s1

Standard InChI Key:  MJLVFEURYSNVKA-IYONBMFGSA-N

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

Properties

Molecular Weight: 1513.63

Molecular Weight (Monoisotopic): 1512.6773

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. Stevenson PC, Dayarathna TK, Belmain SR, Veitch NC..  (2009)  Bisdesmosidic saponins from Securidaca longepedunculata roots: evaluation of deterrency and toxicity to Coleopteran storage pests.,  57  (19): [PMID:19769365] [10.1021/jf901599j]

Source

Source(1):

• Scientific Literature