11-Oxomogroside III E

ID: ALA4127260

Chembl Id: CHEMBL4127260

PubChem CID: 132606976

Max Phase: Preclinical

Molecular Formula: C48H80O19

Molecular Weight: 961.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

Standard InChI:  InChI=1S/C48H80O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-28,30-43,49-51,53-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1

Standard InChI Key:  QVTPQPDYCBHPCC-WTFJSKLNSA-N

Alternative Forms

1. Parent:

   

   ALA4127260

   ---

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

Calculated Properties

Molecular Weight: 961.15

Molecular Weight (Monoisotopic): 960.5294

AlogP: -0.85

#Rotatable Bonds: 14

Polar Surface Area: 315.21

Molecular Species: NEUTRAL

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.85

CX Basic pKa: ┄

CX LogP: -0.37

CX LogD: -0.37

Aromatic Rings: ┄

Heavy Atoms: 67

QED Weighted: 0.09

Np Likeness Score: 2.17

References

1. Niu B, Ke CQ, Li BH, Li Y, Yi Y, Luo Y, Shuai L, Yao S, Lin LG, Li J, Ye Y..  (2017)  Cucurbitane Glucosides from the Crude Extract of Siraitia grosvenorii with Moderate Effects on PGC-1α Promoter Activity.,  80  (5): [PMID:28448136] [10.1021/acs.jnatprod.6b01086]

Source

Source(1):

• Scientific Literature