ID: ALA4208544

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](O)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](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]1OC(C)=O

Standard InChI:  InChI=1S/C64H104O24/c1-30-52(68)58(73-14)59(82-37(8)65)60(80-30)86-55-33(4)78-50(26-45(55)71-12)83-53-31(2)76-48(24-43(53)67)84-54-32(3)77-51(25-44(54)70-11)85-56-35(6)87-64(28-47(56)72-13)75-29-74-46-27-49(79-34(5)57(46)88-64)81-36(7)63(69)22-19-42-40-16-15-38-23-39(66)17-20-61(38,9)41(40)18-21-62(42,63)10/h15,30-36,39-60,66-69H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35-,36+,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:  GDFPAMSLGGWUBS-DKMNQIAMSA-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