Selaginpulvilin T

ID: ALA4554204

PubChem CID: 137628440

Max Phase: Preclinical

Molecular Formula: C36H28O5

Molecular Weight: 540.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCc1ccc2c(c1C#Cc1ccc(O)cc1)[C@](c1ccc(O)cc1)(c1ccc(OC)cc1)c1cc(O)ccc1-2

Standard InChI:  InChI=1S/C36H28O5/c1-40-22-24-6-19-33-32-20-15-29(39)21-34(32)36(25-7-13-28(38)14-8-25,26-9-16-30(41-2)17-10-26)35(33)31(24)18-5-23-3-11-27(37)12-4-23/h3-4,6-17,19-21,37-39H,22H2,1-2H3/t36-/m1/s1

Standard InChI Key:  LGIFMJHIMJHUBF-PSXMRANNSA-N

Molfile:  

 
     RDKit          2D

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    3.6396  -28.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5369  -23.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3103  -25.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7392  -27.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461  -27.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451  -24.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  8  1  1  0
  1  3  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  9 10  1  0
 10 11  2  0
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 12 13  2  0
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  5 14  1  0
  1 15  1  1
  1 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 16 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 13 27  1  0
 27 28  3  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 12 36  1  0
 24 37  1  0
 19 38  1  0
 36 39  1  0
 39 40  1  0
 38 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554204

   ---

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: 540.62

Molecular Weight (Monoisotopic): 540.1937

AlogP: 6.72

#Rotatable Bonds: 5

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 7.52

CX LogD: 7.52

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 0.10

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