ID: ALA2271370

Max Phase: Preclinical

Molecular Formula: C63H106O35

Molecular Weight: 1423.51

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CCC1(O)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)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,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?/m1/s1

Standard InChI Key:  MFHFOWCCIUBMFM-JIQRIUMBSA-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: 1423.51

Molecular Weight (Monoisotopic): 1422.6515

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