Coniosclerodin

ID: ALA4569346

PubChem CID: 135779140

Max Phase: Preclinical

Molecular Formula: C18H16O6

Molecular Weight: 328.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCOc1cc(O)c2c3c(c(O)cc(C)c13)C(=O)OC2=O

Standard InChI:  InChI=1S/C18H16O6/c1-8(2)4-5-23-12-7-11(20)15-16-13(12)9(3)6-10(19)14(16)17(21)24-18(15)22/h4,6-7,19-20H,5H2,1-3H3

Standard InChI Key:  ZOZPTHDYPNVZFI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   16.0783  -18.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0771  -18.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852  -19.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928  -18.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013  -19.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9096  -18.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9048  -18.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7834  -17.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911  -18.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1925  -17.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922  -16.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4845  -16.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7770  -16.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0675  -16.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8993  -16.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6090  -17.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3705  -17.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7871  -20.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2030  -20.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9115  -20.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6184  -20.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3270  -20.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0338  -20.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3286  -21.3961    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
  8  1  1  0
  9  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  2  0
  7 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569346

   ---

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: 328.32

Molecular Weight (Monoisotopic): 328.0947

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: 1.38

References

1. Hou XM, Wang CY, Gerwick WH, Shao CL..  (2019)  Marine natural products as potential anti-tubercular agents.,  165  [PMID:30685527] [10.1016/j.ejmech.2019.01.026]

Source

Source(1):

• Scientific Literature