ID: ALA4204211

Max Phase: Preclinical

Molecular Formula: C62H102O23

Molecular Weight: 1215.47

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](O)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]1O

Standard InChI:  InChI=1S/C62H102O23/c1-29-50(65)57(71-13)51(66)58(78-29)83-54-32(4)76-49(25-43(54)69-11)82-53-31(3)75-48(24-42(53)68-10)80-52-30(2)74-46(23-41(52)64)81-55-34(6)84-62(27-45(55)70-12)73-28-72-44-26-47(77-33(5)56(44)85-62)79-35(7)61(67)21-18-40-38-15-14-36-22-37(63)16-19-59(36,8)39(38)17-20-60(40,61)9/h14,29-35,37-58,63-67H,15-28H2,1-13H3/t29-,30-,31-,32-,33-,34-,35+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-/m1/s1

Standard InChI Key:  GTDMEGLTOLKUQR-INECUWAISA-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: 1215.47

Molecular Weight (Monoisotopic): 1214.6812

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