Cytosporolide A

ID: ALA4448373

Chembl Id: CHEMBL4448373

Cas Number: 1235550-77-2

PubChem CID: 56590721

Max Phase: Preclinical

Molecular Formula: C33H48O9

Molecular Weight: 588.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2[C@H](O1)[C@H]1[C@@H](OC)/C=C(/CO)[C@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@]1(C)O3

Standard InChI:  InChI=1S/C33H48O9/c1-6-7-8-9-10-11-20-12-18-13-22(35)26(30(37)38)28-25(18)29(41-20)27-23(40-5)14-19(17-34)21-15-31(2,3)33(21,39)24(36)16-32(27,4)42-28/h13-14,20-21,23-24,27,29,34-36,39H,6-12,15-17H2,1-5H3,(H,37,38)/b19-14-/t20-,21-,23+,24+,27-,29+,32+,33-/m1/s1

Standard InChI Key:  WUUHSTNBLLDBED-NLXSCCDYSA-N

Alternative Forms

1. Parent:

   

   ALA4448373

   Cytosporolide A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 588.74

Molecular Weight (Monoisotopic): 588.3298

AlogP: 4.68

#Rotatable Bonds: 9

Polar Surface Area: 145.91

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.50

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 2.32

References

1. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S..  (2019)  Identification of topoisomerases as molecular targets of cytosporolide C and its analog.,  27  (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014]

Source

Source(1):

• Scientific Literature