argenteanol

ID: ALA2331819

PubChem CID: 71716958

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Argenteanol | Argenteanol|CHEMBL2331819

Canonical SMILES:  CC(C)=C[C@H](O)[C@@H](O)[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

Standard InChI:  InChI=1S/C30H50O4/c1-18(2)15-21(32)25(34)19(16-31)20-9-11-28(6)23-8-7-22-26(3,4)24(33)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-34H,7-14,16-17H2,1-6H3/t19-,20+,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

Standard InChI Key:  YAPWNPLDLBUZDW-XECJJSHOSA-N

Molfile:  

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.8718   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -5.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -4.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090   -1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -3.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816   -3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4027   -3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  2  1  0
  4  1  1  0
  5 11  1  0
  6  4  1  0
  7  1  1  0
  8 10  1  0
  9  1  1  0
 10  6  1  0
 11  9  1  0
 12  4  1  0
 13  2  1  0
 14  7  1  0
 15  3  1  0
 16  7  1  0
  1 17  1  1
 18 13  1  0
 19 18  1  0
  2 20  1  1
 19 21  1  1
 22 16  1  0
 16 23  1  6
  6 24  1  1
  4 25  1  6
  7 26  1  6
 12 14  1  0
  6  5  1  0
  3  8  1  0
 15 19  1  0
 15 27  1  0
 15 28  1  0
  3 29  1  6
  5 20  1  1
 22 30  1  6
 22 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 23 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2331819

   ARGENTEANOL

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: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: 3.14

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source

Source(1):

• Scientific Literature