Aintennol C

ID: ALA4534293

PubChem CID: 145720965

Max Phase: Preclinical

Molecular Formula: C22H28O4

Molecular Weight: 356.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/c1c(CC=C(C)C)cc2c(c1CO)OC(C)(C)C(O)C2=O

Standard InChI:  InChI=1S/C22H28O4/c1-6-7-8-9-16-15(11-10-14(2)3)12-17-19(24)21(25)22(4,5)26-20(17)18(16)13-23/h6-10,12,21,23,25H,11,13H2,1-5H3/b7-6+,9-8+

Standard InChI Key:  ZNFQXDMVJMBYTQ-BLHCBFLLSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   13.0049   -5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4176   -4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   -4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4176   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229   -4.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229   -2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7087   -3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266   -4.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5308   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2371   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2347   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5299   -3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5301   -5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8221   -6.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452   -4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9460   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6542   -6.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   -7.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9411   -3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6449   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3539   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  4  6  1  0
  2  5  1  0
  5 10  1  0
  9  6  1  0
  6  7  2  0
  4  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534293

   ---

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: 356.46

Molecular Weight (Monoisotopic): 356.1988

AlogP: 3.99

#Rotatable Bonds: 5

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: 12.15

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: 2.24

References

1. Lin Z, Kakule TB, Reilly CA, Beyhan S, Schmidt EW..  (2019)  Secondary Metabolites of Onygenales Fungi Exemplified by Aioliomyces pyridodomos.,  82  (6): [PMID:31155876] [10.1021/acs.jnatprod.9b00121]

Source

Source(1):

• Scientific Literature