ID: ALA2271373

Max Phase: Preclinical

Molecular Formula: C64H108O34

Molecular Weight: 1421.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

Standard InChI:  InChI=1S/C64H108O34/c1-23(22-86-56-47(80)43(76)38(71)31(16-65)88-56)8-13-64(85-5)24(2)37-30(98-64)15-29-27-7-6-25-14-26(9-11-62(25,3)28(27)10-12-63(29,37)4)87-57-50(83)46(79)52(36(21-70)93-57)94-61-55(54(42(75)35(20-69)92-61)96-59-49(82)45(78)40(73)33(18-67)90-59)97-60-51(84)53(41(74)34(19-68)91-60)95-58-48(81)44(77)39(72)32(17-66)89-58/h23-61,65-84H,6-22H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38-,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+,64?/m1/s1

Standard InChI Key:  BJACSFGCYREJOG-OBAOFOJISA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1421.53

Molecular Weight (Monoisotopic): 1420.6722

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. Iorizzi M, Lanzotti V, Ranalli G, De Marino S, Zollo F..  (2002)  Antimicrobial furostanol saponins from the seeds of Capsicum annuum L. var. acuminatum.,  50  (15): [PMID:12105963] [10.1021/jf0116911]

Source

Source(1):

• Scientific Literature