Selariscin A

ID: ALA4557935

PubChem CID: 155554758

Max Phase: Preclinical

Molecular Formula: C36H26O6

Molecular Weight: 554.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c3ccc(OC)cc3c3c4c(ccc(-c5ccc(O)cc5)c24)C(=O)O[C@H]3c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C36H26O6/c1-40-25-13-7-21(8-14-25)31-28-16-15-26(41-2)19-30(28)34-33-29(36(39)42-35(34)22-5-11-24(38)12-6-22)18-17-27(32(31)33)20-3-9-23(37)10-4-20/h3-19,35,37-38H,1-2H3/t35-/m0/s1

Standard InChI Key:  KRWCSZOZLFKQCR-DHUJRADRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557935

   ---

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: 554.60

Molecular Weight (Monoisotopic): 554.1729

AlogP: 8.02

#Rotatable Bonds: 5

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 7.66

CX LogD: 7.66

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.52

References

1. Woo S, Kang KB, Kim J, Sung SH..  (2019)  Molecular Networking Reveals the Chemical Diversity of Selaginellin Derivatives, Natural Phosphodiesterase-4 Inhibitors from Selaginella tamariscina.,  82  (7): [PMID:31244143] [10.1021/acs.jnatprod.9b00049]

Source

Source(1):

• Scientific Literature