pandaroside D

ID: ALA1214515

Chembl Id: CHEMBL1214515

PubChem CID: 44191620

Max Phase: Preclinical

Molecular Formula: C33H50O10

Molecular Weight: 606.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pandaroside D | CHEMBL1214515

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)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C33H50O10/c1-15(2)12-18(34)13-16(3)22-24(35)25(36)23-20-7-6-17-14-19(8-10-32(17,4)21(20)9-11-33(22,23)5)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h15-17,19-21,23,26-29,31,35,37-39H,6-14H2,1-5H3,(H,40,41)/t16-,17+,19+,20-,21+,23+,26+,27+,28-,29+,31-,32+,33-/m1/s1

Standard InChI Key:  CFFDFUDCYHFINU-HSSSCCAZSA-N

Alternative Forms

1. Parent:

   

   ALA1214515

   PANDAROSIDE D

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: 606.75

Molecular Weight (Monoisotopic): 606.3404

AlogP: 3.55

#Rotatable Bonds: 8

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: 3.40

CX LogD: 0.01

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 2.40

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