vellerdiol

ID: ALA508576

Cas Number: 51276-18-7

PubChem CID: 44575149

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Vellerdiol | Vellerdiol|CHEMBL508576|DTXSID20873112|51276-18-7

Canonical SMILES:  C[C@H]1C=C(CO)C(CO)=C[C@@H]2CC(C)(C)C[C@@H]21

Standard InChI:  InChI=1S/C15H24O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,10-11,14,16-17H,6-9H2,1-3H3/t10-,11+,14+/m0/s1

Standard InChI Key:  YFVJPBYYCUEIKS-MISXGVKJSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.3856   -9.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -9.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857  -10.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -8.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066  -11.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -9.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865  -10.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046  -10.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -9.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -8.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558  -10.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -9.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474  -10.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -9.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -8.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351  -11.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -9.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327  -12.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  1
  9 10  1  0
  9  1  1  0
  8 11  1  0
  8  5  1  1
 10 12  1  0
  1  2  1  0
 11 13  2  0
  2  6  1  0
 12 14  2  0
 13 14  1  0
  2  3  1  0
 10 15  1  1
  2  7  1  0
 13 16  1  0
  3  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA508576

   VELLERDIOL

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 2.53

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: 2.39

References

1. Sterner O, Bergman R, Kihlberg J, Wickberg B.  (1985)  The Sesquiterpenes of Lactarius vellereus and Their Role in a Proposed Chemical Defense System,  48  (2): [10.1021/np50038a013]

Source

Source(1):

• Scientific Literature