3,3'-O-Dipentyldiorcinol

ID: ALA2332627

PubChem CID: 71665419

Max Phase: Preclinical

Molecular Formula: C24H34O3

Molecular Weight: 370.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3'-O-Dipentyldiorcinol | 3,3'-O-Dipentyldiorcinol|CHEMBL2332627

Canonical SMILES:  CCCCCOc1cc(C)cc(Oc2cc(C)cc(OCCCCC)c2)c1

Standard InChI:  InChI=1S/C24H34O3/c1-5-7-9-11-25-21-13-19(3)15-23(17-21)27-24-16-20(4)14-22(18-24)26-12-10-8-6-2/h13-18H,5-12H2,1-4H3

Standard InChI Key:  DSZVHBOSGUHTTC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.0943  -16.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0931  -17.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079  -18.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5243  -17.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5215  -16.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061  -16.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2344  -16.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9504  -16.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9502  -17.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6653  -18.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3792  -17.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3734  -16.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6577  -16.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8077  -19.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6680  -19.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0849  -16.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3797  -16.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0788  -15.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902  -15.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5077  -15.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2191  -15.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9366  -15.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653  -16.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9507  -16.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363  -16.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218  -16.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074  -16.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 10 15  1  0
 12 16  1  0
  1 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2332627

   3,3'-O-Dipentyldiorcinol

Molecule Features

Natural Product: No

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: 370.53

Molecular Weight (Monoisotopic): 370.2508

AlogP: 7.23

#Rotatable Bonds: 12

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.72

CX LogD: 7.72

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.22

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

Source

Source(1):

• Scientific Literature