ID: ALA4213476

Max Phase: Preclinical

Molecular Formula: C63H102O23

Molecular Weight: 1227.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1C[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](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)O[C@H](C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C63H102O23/c1-30-54(81-49-23-43(66)55(31(2)74-49)82-52-26-46(70-12)57(33(4)77-52)84-53-25-45(69-11)56(32(3)76-53)80-37(8)64)44(67)24-50(75-30)83-58-35(6)85-63(28-48(58)71-13)73-29-72-47-27-51(78-34(5)59(47)86-63)79-36(7)62(68)21-18-42-40-15-14-38-22-39(65)16-19-60(38,9)41(40)17-20-61(42,62)10/h14,30-36,39-59,65-68H,15-29H2,1-13H3/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-/m1/s1

Standard InChI Key:  LFTIDFVMNFVMCC-NWMHBITJSA-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: 1227.49

Molecular Weight (Monoisotopic): 1226.6812

AlogP:

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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