ID: ALA500964

Max Phase: Preclinical

Molecular Formula: C48H78O18

Molecular Weight: 943.13

Molecule Type: Small molecule

Representations

Synonyms (1): anchusosid 2
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1

Standard InChI Key:  OGKRHYLZKFTGGO-RWKYVBNUSA-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: 943.13

Molecular Weight (Monoisotopic): 942.5188

AlogP: 0.71

#Rotatable Bonds: 10

Polar Surface Area: 294.98

Molecular Species: ACID

HBA: 17

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.74

CX Basic pKa:

CX LogP: 1.28

CX LogD: -1.32

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.11

Np Likeness Score: 2.24

References

1. Abdel-Kader MS, Bahler BD, Malone S, Werkhoven MC, Wisse JH, Neddermann KM, Bursuker I, Kingston DG..  (2000)  Bioactive saponins from Swartzia schomburgkii from the suriname rainforest.,  63  (11): [PMID:11087583] [10.1021/np0000926]

Source

Source(1):

• Scientific Literature