Methyl Ester Pandaroside I

ID: ALA1214463

Chembl Id: CHEMBL1214463

PubChem CID: 46919009

Max Phase: Preclinical

Molecular Formula: C42H66O14

Molecular Weight: 794.98

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Ester Pandaroside I | Methyl Ester Pandaroside I|CHEMBL1214463

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

Standard InChI:  InChI=1S/C42H66O14/c1-9-23(18(2)3)26(43)16-19(4)27-30(45)31(46)28-24-11-10-21-17-22(12-14-41(21,6)25(24)13-15-42(27,28)7)54-40-35(50)33(48)36(37(56-40)38(51)52-8)55-39-34(49)32(47)29(44)20(5)53-39/h18-25,28-29,32-37,39-40,44-45,47-50H,9-17H2,1-8H3/t19-,20-,21+,22+,23-,24-,25+,28+,29-,32+,33-,34+,35-,36+,37+,39-,40-,41+,42-/m1/s1

Standard InChI Key:  CPOIDWLCBCSIDX-QMPNUASNSA-N

Alternative Forms

1. Parent:

   

   ALA1214463

   METHYL ESTER PANDAROSIDE I

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: 794.98

Molecular Weight (Monoisotopic): 794.4453

AlogP: 3.13

#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: 3.81

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: 2.08

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