Helicascolide D

ID: ALA4581295

PubChem CID: 155561241

Max Phase: Preclinical

Molecular Formula: C12H20O4

Molecular Weight: 228.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\CO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C

Standard InChI:  InChI=1S/C12H20O4/c1-7(5-6-13)9-8(2)10(14)12(3,4)11(15)16-9/h5,8-10,13-14H,6H2,1-4H3/b7-5+/t8-,9-,10-/m0/s1

Standard InChI Key:  YWPKCZZSHZEQGJ-IVMLVQDOSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   19.0788  -11.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -11.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4929  -10.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -12.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6164  -12.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290  -12.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290  -11.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6164  -10.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6164  -13.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0435  -12.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0423  -13.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7550  -12.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694  -12.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1851  -12.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1894  -12.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6164  -10.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  2  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  6
  6 10  1  1
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
  4 15  1  6
  8 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581295

   ---

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: 228.29

Molecular Weight (Monoisotopic): 228.1362

AlogP: 0.87

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: 2.26

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