ID: ALA503873

Max Phase: Preclinical

Molecular Formula: C70H108O24

Molecular Weight: 1333.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1C[C@H](COC[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1COC[C@H]1C[C@H](OC)[C@H](COC[C@H]2C[C@@H](OC)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)O2)[C@@H](C)O1

Standard InChI:  InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1

Standard InChI Key:  PQKKKNBCAVRSLP-FCTLULCYSA-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: 1333.61

Molecular Weight (Monoisotopic): 1332.7231

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. Hwang BY, Kim SE, Kim YH, Kim HS, Hong YS, Ro JS, Lee KS, Lee JJ..  (1999)  Pregnane glycoside multidrug-resistance modulators from Cynanchum wilfordii.,  62  (4): [PMID:10217732] [10.1021/np980479x]

2. Yoon MY, Choi NH, Min BS, Choi GJ, Choi YH, Jang KS, Han SS, Cha B, Kim JC..  (2011)  Potent in vivo antifungal activity against powdery mildews of pregnane glycosides from the roots of Cynanchum wilfordii.,  59  (22): [PMID:21992072] [10.1021/jf2039185]

Source

Source(1):

• Scientific Literature