Methyl Ester pandaroside A

ID: ALA1214516

Chembl Id: CHEMBL1214516

PubChem CID: 44191570

Max Phase: Preclinical

Molecular Formula: C42H66O15

Molecular Weight: 810.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Standard InChI:  InChI=1S/C42H66O15/c1-8-22(18(2)3)25(44)15-19(4)27-30(46)31(47)28-23-10-9-20-16-21(11-13-41(20,5)24(23)12-14-42(27,28)6)54-40-37(34(50)33(49)36(56-40)38(52)53-7)57-39-35(51)32(48)29(45)26(17-43)55-39/h18-24,26,28-29,32-37,39-40,43,45-46,48-51H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26-,28+,29-,32+,33+,34+,35-,36+,37-,39+,40-,41+,42-/m1/s1

Standard InChI Key:  TWQPHKYTTBBOBP-GTQTXVOKSA-N

Alternative Forms

1. Parent:

   

   ALA1214516

   METHYL ESTER PANDAROSIDE A

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: 810.98

Molecular Weight (Monoisotopic): 810.4402

AlogP: 2.10

#Rotatable Bonds: 12

Polar Surface Area: 238.97

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.11

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