pandaroside C

ID: ALA1214514

Chembl Id: CHEMBL1214514

PubChem CID: 44191572

Max Phase: Preclinical

Molecular Formula: C39H60O15

Molecular Weight: 768.89

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pandaroside C | CHEMBL1214514

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

Standard InChI:  InChI=1S/C39H60O15/c1-16(2)12-19(41)13-17(3)24-27(43)28(44)25-21-7-6-18-14-20(8-10-38(18,4)22(21)9-11-39(24,25)5)51-37-34(31(47)30(46)33(53-37)35(49)50)54-36-32(48)29(45)26(42)23(15-40)52-36/h16-18,20-23,25-26,29-34,36-37,40,42-43,45-48H,6-15H2,1-5H3,(H,49,50)/t17-,18+,20+,21-,22+,23-,25+,26-,29+,30+,31+,32-,33+,34-,36+,37-,38+,39-/m1/s1

Standard InChI Key:  NJQZTTWLTPKJRF-DPCHOMEHSA-N

Alternative Forms

1. Parent:

   

   ALA1214514

   PANDAROSIDE C

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: 768.89

Molecular Weight (Monoisotopic): 768.3932

AlogP: 1.37

#Rotatable Bonds: 11

Polar Surface Area: 249.97

Molecular Species: ACID

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 1.63

CX LogD: -1.80

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 2.37

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