Methyl Ester Pandaroside H

ID: ALA1214462

Chembl Id: CHEMBL1214462

PubChem CID: 46919008

Max Phase: Preclinical

Molecular Formula: C41H64O14

Molecular Weight: 780.95

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Ester Pandaroside H | Methyl Ester Pandaroside H|CHEMBL1214462

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]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Standard InChI:  InChI=1S/C41H64O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h18-24,26,28-29,32-36,38-39,43-45,47-49H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1

Standard InChI Key:  BDBRMFFVFGIFRA-GJTLSTSKSA-N

Alternative Forms

1. Parent:

   

   ALA1214462

   METHYL ESTER PANDAROSIDE H

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: 780.95

Molecular Weight (Monoisotopic): 780.4296

AlogP: 2.74

#Rotatable Bonds: 11

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: 9.23

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 2.13

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