ID: ALA2420030

Max Phase: Preclinical

Molecular Formula: C54H88O23

Molecular Weight: 1105.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13CO[C@@]21CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O

Standard InChI:  InChI=1S/C54H88O23/c1-23(57)71-33-17-48(2,3)15-30-53(33)22-70-54(30)14-10-29-50(6)12-11-32(49(4,5)28(50)9-13-51(29,7)52(54,8)16-31(53)59)75-46-42(37(63)27(21-69-46)74-45-41(67)38(64)35(61)25(18-55)72-45)77-47-43(39(65)36(62)26(19-56)73-47)76-44-40(66)34(60)24(58)20-68-44/h24-47,55-56,58-67H,9-22H2,1-8H3/t24-,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,50+,51-,52+,53+,54+/m1/s1

Standard InChI Key:  ZFPSHUSKOFTYNL-FYRRPLJSSA-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: 1105.28

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. He Z, Liang F, Lu J, Pan Y..  (2013)  Cytotoxic triterpenoids from Lysimachia parvifolia.,  67  [PMID:23911853] [10.1016/j.ejmech.2013.06.043]

Source

Source(1):

• Scientific Literature