Yomogin

ID: ALA4547184

Cas Number: 10067-18-2

PubChem CID: 174865

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C(C)=C3C[C@H]12

Standard InChI:  InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3/t10-,13-,15-/m1/s1

Standard InChI Key:  ONPJVBQNWRHOKG-WDBKCZKBSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.3642   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -6.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857   -7.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -6.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824   -7.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4638   -6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848   -6.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -7.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -8.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -5.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -8.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -6.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  2  0
  3  6  1  0
  5  4  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  2  0
 10 15  1  1
  9 16  1  1
 13 17  2  0
  6 18  1  6
  4 19  1  0
  1 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547184

   Yomogin

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: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 2.34

#Rotatable Bonds: ┄

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: 3.34

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]

2. Tang S,Zhang XT,Ma YB,Huang XY,Geng CA,Li TZ,Zhang XM,Shen C,Su LH,Gao Z,Chen JJ.  (2020)  Artemyrianolides A-S, Cytotoxic Sesquiterpenoids from Artemisia myriantha.,  83  (9.0): [PMID:32842729] [10.1021/acs.jnatprod.0c00396]

Source

Source(1):

• Scientific Literature