1S,4R,6R-1,4-endoperoxy-bisabola-2,10-diene

ID: ALA4469935

PubChem CID: 70697744

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@H](C)[C@H]1C[C@H]2OO[C@@H]1C=C2C

Standard InChI:  InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14+,15+/m0/s1

Standard InChI Key:  LJPSCRDRIZSODI-ZGKBOVNRSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.3300  -11.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300  -12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352  -13.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405  -12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405  -11.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352  -11.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211  -11.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187  -10.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145  -11.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -12.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258  -13.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282  -13.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371  -14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217  -14.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476  -13.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633  -11.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843  -12.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258  -13.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332  -10.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258  -10.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
  2 16  1  0
  5 17  1  0
 17 16  1  0
  2 18  1  1
  5 19  1  1
  1 20  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4469935

   1S,4R,6R-1,4-endoperoxy-bisabola-2,10-diene

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: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 2.73

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