ID: ALA4217874

Max Phase: Preclinical

Molecular Formula: C64H104O24

Molecular Weight: 1257.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@@H]5[C@@H](C)O[C@@]6(C[C@H]5OC)OCO[C@@H]5C[C@H](O[C@@H](C)[C@@]7(O)CC[C@H]8[C@@H]9CC=C%10C[C@@H](OC=O)CC[C@]%10(C)[C@H]9CC[C@@]87C)O[C@H](C)[C@H]5O6)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)[C@@H]1O

Standard InChI:  InChI=1S/C64H104O24/c1-31-52(66)59(73-14)53(67)60(81-31)86-56-34(4)79-50(26-45(56)71-12)84-54-32(2)77-49(24-43(54)69-10)83-55-33(3)78-51(25-44(55)70-11)85-57-36(6)87-64(28-47(57)72-13)76-30-75-46-27-48(80-35(5)58(46)88-64)82-37(7)63(68)22-19-42-40-16-15-38-23-39(74-29-65)17-20-61(38,8)41(40)18-21-62(42,63)9/h15,29,31-37,39-60,66-68H,16-28,30H2,1-14H3/t31-,32-,33-,34-,35-,36-,37+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64-/m1/s1

Standard InChI Key:  TWWFTIZSVSASPC-LPMNFQTDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1257.51

Molecular Weight (Monoisotopic): 1256.6918

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. Qin JJ, Lin ZM, Xu YS, Ren JW, Zuo JP, Zhao WM..  (2018)  Spiroorthoester group-containing pregnane glycosides from the root barks of Periploca chrysantha and their inhibitory activities against the proliferation of B and T lymphocytes.,  28  (3): [PMID:29292227] [10.1016/j.bmcl.2017.12.045]

Source

Source(1):

• Scientific Literature