Methyl Ester Pandaroside J

ID: ALA1214464

Chembl Id: CHEMBL1214464

PubChem CID: 49863905

Max Phase: Preclinical

Molecular Formula: C41H62O15

Molecular Weight: 794.93

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Ester Pandaroside J | Methyl Ester Pandaroside J|CHEMBL1214464

Canonical SMILES:  C=C(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/C41H62O15/c1-17(2)19(4)24(43)14-18(3)26-29(45)30(46)27-22-9-8-20-15-21(10-12-40(20,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52-7)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-18,20-23,25,27-28,31-36,38-39,42,44-45,47-50H,4,8-16H2,1-3,5-7H3/t18-,20+,21+,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1

Standard InChI Key:  USPOONQXJWBLPM-HKAYIPGOSA-N

Alternative Forms

1. Parent:

   

   ALA1214464

   METHYL ESTER PANDAROSIDE J

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: 794.93

Molecular Weight (Monoisotopic): 794.4089

AlogP: 1.63

#Rotatable Bonds: 11

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: 9.19

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.22

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: 2.36

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