Rhodocorane J

ID: ALA4641065

PubChem CID: 156015386

Max Phase: Preclinical

Molecular Formula: C14H20O3

Molecular Weight: 236.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C/C(=C2\[C@H](C)CC[C@@H]2[C@H](C)CO)OC1=O

Standard InChI:  InChI=1S/C14H20O3/c1-8-4-5-11(10(3)7-15)13(8)12-6-9(2)14(16)17-12/h6,8,10-11,15H,4-5,7H2,1-3H3/b13-12-/t8-,10-,11-/m1/s1

Standard InChI Key:  CSVYJQZYIZFTCP-PNABEOTDSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   30.6525   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6584   -6.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9973   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2498   -7.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0671   -7.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3195   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2201   -6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0502   -6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6128   -7.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0966   -6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8356   -7.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5840   -7.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3078   -5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0493   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2308   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9836   -5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5248   -3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7456   -3.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  2  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  1
  6 10  1  6
  9 11  1  0
  3 12  1  1
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
 14 17  1  0
 15 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4641065

   ---

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: 2.42

#Rotatable Bonds: 2

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: ┄

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 2.01

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