ID: ALA390759

Max Phase: Preclinical

Molecular Formula: C49H84O21

Molecular Weight: 1009.19

Molecule Type: Small molecule

Representations

Synonyms (1): Tyrianthin 6
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)C(C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)CCC

Standard InChI:  InChI=1S/C49H84O21/c1-8-11-17-21-29-22-18-15-13-12-14-16-19-23-32(52)65-43-40(68-46-38(58)37(57)39(27(6)61-46)67-45(59)25(4)10-3)28(7)62-49(44(43)66-31(51)20-9-2)70-42-36(56)34(54)30(24-50)64-48(42)69-41-35(55)33(53)26(5)60-47(41)63-29/h25-30,33-44,46-50,53-58H,8-24H2,1-7H3/t25?,26-,27-,28+,29?,30-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,46+,47+,48+,49+/m1/s1

Standard InChI Key:  SRKLMZZXYWBRGB-UCVWQDRLSA-N

Molecule Features

Natural Product: Yes

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: 1009.19

Molecular Weight (Monoisotopic): 1008.5505

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