Capillarisin

ID: ALA4475774

Cas Number: 56365-38-9

PubChem CID: 5281342

Product Number: C709547, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H12O7

Molecular Weight: 316.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O

Standard InChI:  InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3

Standard InChI Key:  NTKNGUAZSFAKEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.1528   -8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516   -9.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8597   -9.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579   -8.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665   -8.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -9.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -8.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2739   -8.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2693  -10.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613  -10.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -8.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -9.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362   -9.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -8.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000   -8.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964   -9.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1023   -9.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   -9.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8113   -8.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1048   -8.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5192   -9.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
  3 12  1  0
  1 13  1  0
  2 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475774

   Capillarisin

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: 316.26

Molecular Weight (Monoisotopic): 316.0583

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.03

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 1.61

References

1. Taleghani A, Emami SA, Tayarani-Najaran Z..  (2020)  Artemisia: a promising plant for the treatment of cancer.,  28  (1): [PMID:31784199] [10.1016/j.bmc.2019.115180]

Source

Source(1):

• Scientific Literature