ID: ALA390760

Max Phase: Preclinical

Molecular Formula: C50H84O21

Molecular Weight: 1021.20

Molecule Type: Small molecule

Representations

Synonyms (1): Scammonin 1
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCCC(CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)C(C)CC)O[C@@H]1C

Standard InChI:  InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+/t26?,27-,28-,29+,30?,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1

Standard InChI Key:  DGRGOOVTCYVEDQ-KZZWALMPSA-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: 1021.20

Molecular Weight (Monoisotopic): 1020.5505

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. Mirón-López G, Herrera-Ruiz M, Estrada-Soto S, Estrada-Soto S, Aguirre-Crespo F, Vazquez-Navarrete L, León-Rivera I..  (2007)  Resin glycosides from the roots of Ipomoea tyrianthina and their biological activity.,  70  (4): [PMID:17309299] [10.1021/np0604634]

Source

Source(1):

• Scientific Literature