Rhodocorane L

ID: ALA4634495

PubChem CID: 156009674

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(O)C(=O)[C@]23C(=O)[C@H]1[C@H](O)[C@@H](C)[C@H]2CC[C@H]3C

Standard InChI:  InChI=1S/C15H20O4/c1-6-4-5-9-7(2)11(16)10-8(3)12(17)14(19)15(6,9)13(10)18/h6-7,9-11,16-17H,4-5H2,1-3H3/t6-,7+,9-,10-,11-,15+/m1/s1

Standard InChI Key:  PSRWXKPUAGZVKZ-CNQZAIAMSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.4132  -12.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7033  -12.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953  -12.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295  -13.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439  -13.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1224  -13.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8277  -12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8277  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1224  -11.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990  -11.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045  -11.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891  -11.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014  -10.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146  -10.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366  -11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1224  -13.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348  -13.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932  -11.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543  -14.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044  -11.1724    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
  6  1  1  0
  6 10  1  0
  1  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 11  1  0
 10 12  1  0
 11 12  1  0
 11 13  1  6
 12 14  1  1
 10 15  1  6
  9 16  1  0
  7 17  2  0
  8 18  1  0
  2 19  1  1
  5 20  1  6
  6 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4634495

   ---

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: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 1.63

#Rotatable Bonds: ┄

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.81

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.84

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 1.76

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