Methyl Ester Pandaroside F

ID: ALA1214460

Chembl Id: CHEMBL1214460

PubChem CID: 46918926

Max Phase: Preclinical

Molecular Formula: C40H60O14

Molecular Weight: 764.91

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Ester Pandaroside F | Methyl Ester Pandaroside F|CHEMBL1214460

Canonical SMILES:  COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2)[C@H]2C(=O)C(O)=C([C@H](C)CC(=O)[C@H](C)C(C)C)[C@@]2(C)CC4)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C40H60O14/c1-17(2)19(4)24(41)14-18(3)26-29(44)30(45)27-22-9-8-20-15-21(10-12-39(20,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50-7)53-37-31(46)28(43)25(42)16-51-37/h17-21,25,27-28,31-35,37-38,42-44,46-48H,8-16H2,1-7H3/t18-,19-,20+,21+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1

Standard InChI Key:  IKUOCKBIBSPZEC-JHBFVCEBSA-N

Alternative Forms

1. Parent:

   

   ALA1214460

   METHYL ESTER PANDAROSIDE F

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: 764.91

Molecular Weight (Monoisotopic): 764.3983

AlogP: 2.41

#Rotatable Bonds: 10

Polar Surface Area: 218.74

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 2.26

References

1. Regalado EL, Tasdemir D, Kaiser M, Cachet N, Amade P, Thomas OP..  (2010)  Antiprotozoal steroidal saponins from the marine sponge Pandaros acanthifolium.,  73  (8): [PMID:20614907] [10.1021/np100348x]

Source

Source(1):

• Scientific Literature