ID: ALA3286748

Max Phase: Preclinical

Molecular Formula: C43H68O22

Molecular Weight: 937.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3

Standard InChI:  InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-36-31(55)28(52)25(49)19(12-44)59-36)33(27(51)21(14-46)61-38)62-35-30(54)24(48)18(47)15-58-35/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1

Standard InChI Key:  QRGRAFPOLJOGRV-AVBZULRRSA-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: 937.00

Molecular Weight (Monoisotopic): 936.4202

AlogP: -4.47

#Rotatable Bonds: 11

Polar Surface Area: 353.90

Molecular Species: NEUTRAL

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: -3.30

CX LogD: -3.30

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: 1.77

References

1. Ibrahim MA, Rodenburg DL, Alves K, Fronczek FR, McChesney JD, Wu C, Nettles BJ, Venkataraman SK, Jaksch F..  (2014)  Minor diterpene glycosides from the leaves of Stevia rebaudiana.,  77  (5): [PMID:24758242] [10.1021/np4009656]

Source

Source(1):

• Scientific Literature