Daldinione E

ID: ALA4544976

PubChem CID: 145721066

Max Phase: Preclinical

Molecular Formula: C15H16O5

Molecular Weight: 276.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(O)cc2c(=O)oc(C)c(C)c(=O)c2c1OC

Standard InChI:  InChI=1S/C15H16O5/c1-5-9-11(16)6-10-12(14(9)19-4)13(17)7(2)8(3)20-15(10)18/h6,16H,5H2,1-4H3

Standard InChI Key:  KOBYSMRQNLEKKR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.6303   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6292   -9.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3354   -8.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330   -7.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149   -8.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -9.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0401   -8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809   -8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901  -10.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830   -8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917   -9.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8417   -9.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241   -7.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5133  -10.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921   -7.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6588   -9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  9  2  0
 10  4  2  0
  4  1  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
  5 16  1  0
 12 17  2  0
 11 18  2  0
 15 19  1  0
 13 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4544976

   ---

Molecule Features

Natural Product: Yes

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: 276.29

Molecular Weight (Monoisotopic): 276.0998

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.35

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: 1.09

References

1. Liao HX, Zheng CJ, Huang GL, Mei RQ, Nong XH, Shao TM, Chen GY, Wang CY..  (2019)  Bioactive Polyketide Derivatives from the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004.,  82  (8): [PMID:31373815] [10.1021/acs.jnatprod.9b00241]

Source

Source(1):

• Scientific Literature