Rhodocorane K

ID: ALA4645225

PubChem CID: 156017766

Max Phase: Preclinical

Molecular Formula: C14H20O3

Molecular Weight: 236.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)[C@]2(C1=O)[C@H](C)CC[C@@H]2[C@H](C)CO

Standard InChI:  InChI=1S/C14H20O3/c1-8-6-12(16)14(13(8)17)10(3)4-5-11(14)9(2)7-15/h6,9-11,15H,4-5,7H2,1-3H3/t9-,10-,11-,14+/m1/s1

Standard InChI Key:  WBZDMHOGIFWJIG-BIAAXOCRSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.4693  -12.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -12.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607  -13.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780  -13.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304  -12.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611  -11.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237  -12.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465  -12.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949  -13.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247  -11.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476  -10.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005  -11.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625  -10.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151  -11.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037  -11.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  1
  5  9  1  6
  8 10  1  0
  2 11  1  1
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  1 15  1  1
 14 16  1  0
 15 17  2  0
 12 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4645225

   ---

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: 236.31

Molecular Weight (Monoisotopic): 236.1412

AlogP: 1.75

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: 2.39

References

1. Sandargo B, Michehl M, Stadler M, Surup F..  (2020)  Antifungal Sesquiterpenoids, Rhodocoranes, from Submerged Cultures of the Wrinkled Peach Mushroom, Rhodotus palmatus.,  83  (3): [PMID:31820970] [10.1021/acs.jnatprod.9b00871]

Source

Source(1):

• Scientific Literature