4R-(O)-methylsclerone

ID: ALA4455166

PubChem CID: 131154378

Max Phase: Preclinical

Molecular Formula: C11H12O3

Molecular Weight: 192.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1[C@H](O)CCC2=O

Standard InChI:  InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3/t9-/m1/s1

Standard InChI Key:  NMKVLUGRERNACB-SECBINFHSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0884   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -4.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -5.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -5.6783    0.0000 C   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  1  0
  9 10  1  0
  7 11  1  1
 10 12  2  0
  3 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4455166

   ---

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: 192.21

Molecular Weight (Monoisotopic): 192.0786

AlogP: 1.71

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.99

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: 1.24

References

1. Liao HX, Zheng CJ, Huang GL, Mei RQ, Nong XH, Shao TM, Chen GY, Wang CY..  (2019)  Bioactive Polyketide Derivatives from the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004.,  82  (8): [PMID:31373815] [10.1021/acs.jnatprod.9b00241]

Source

Source(1):

• Scientific Literature