ID: ALA2252211

Max Phase: Preclinical

Molecular Formula: C54H88O23

Molecular Weight: 1105.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[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@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C54H88O23/c1-49(2)14-16-54(48(68)69)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-46-42(37(64)33(60)26(20-56)72-46)77-45-40(67)41(35(62)28(22-58)71-45)75-47-43(38(65)34(61)27(21-57)73-47)76-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,68,69)/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1

Standard InChI Key:  XJPIPOSYWXKDBB-LCDRBKHTSA-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: 1105.27

Molecular Weight (Monoisotopic): 1104.5716

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