pandaroside B

ID: ALA1214513

Chembl Id: CHEMBL1214513

PubChem CID: 44191571

Max Phase: Preclinical

Molecular Formula: C35H54O10

Molecular Weight: 634.81

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)O)[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/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1

Standard InChI Key:  NRXAOKUYKSNYAW-HDRDTERVSA-N

Alternative Forms

1. Parent:

   

   ALA1214513

   PANDAROSIDE B

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: 634.81

Molecular Weight (Monoisotopic): 634.3717

AlogP: 4.19

#Rotatable Bonds: 9

Polar Surface Area: 170.82

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 4.39

CX LogD: 1.00

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: 2.31

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