ID: ALA2252209

Max Phase: Preclinical

Molecular Formula: C68H102O29

Molecular Weight: 1383.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1OC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C68H102O29/c1-63(2)23-32-31-14-15-39-65(5)19-18-40(64(3,4)38(65)17-20-67(39,7)66(31,6)21-22-68(32,62(85)86)24-41(63)92-42(74)16-13-30-11-9-8-10-12-30)93-60-56(51(83)53(37(28-72)91-60)94-57-49(81)43(75)33(73)29-87-57)97-59-52(84)54(46(78)36(27-71)89-59)95-61-55(48(80)45(77)35(26-70)90-61)96-58-50(82)47(79)44(76)34(25-69)88-58/h8-14,16,32-41,43-61,69-73,75-84H,15,17-29H2,1-7H3,(H,85,86)/b16-13+/t32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52+,53+,54-,55+,56+,57-,58-,59-,60-,61-,65-,66+,67+,68+/m0/s1

Standard InChI Key:  VNNUFEHEJUQXMG-FRMOVGHQSA-N

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

Properties

Molecular Weight: 1383.53

Molecular Weight (Monoisotopic): 1382.6507

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. Nihei K, Ying BP, Murakami T, Matsuda H, Hashimoto M, Kubo I..  (2005)  Pachyelasides A-D, novel molluscicidal triterpene saponins from Pachyelasma tessmannii.,  53  (3): [PMID:15686409] [10.1021/jf048570w]

Source

Source(1):

• Scientific Literature