Rhodocorane G

ID: ALA4634604

PubChem CID: 156009609

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C2=C(C(C)C)CC[C@H]2C)oc(=O)c1O

Standard InChI:  InChI=1S/C15H20O3/c1-8(2)11-6-5-9(3)13(11)12-7-10(4)14(16)15(17)18-12/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1

Standard InChI Key:  GFNVZUBJAOSDGR-SECBINFHSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.7609   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -5.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479   -4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -3.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8886   -4.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4721   -6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8110   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0635   -7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849   -7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297   -6.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -6.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9186   -6.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  6  8  1  0
  5  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  3 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4634604

   ---

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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.65

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 1.33

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