(1beta,4beta,4abeta,7alpha,8aalpha)-4,8a-dimethyloctahydronaphthalene-1,4a,7(2H)-triol

ID: ALA4538700

PubChem CID: 139589601

Max Phase: Preclinical

Molecular Formula: C12H22O3

Molecular Weight: 214.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@H](O)[C@@]2(C)C[C@H](O)CC[C@]12O

Standard InChI:  InChI=1S/C12H22O3/c1-8-3-4-10(14)11(2)7-9(13)5-6-12(8,11)15/h8-10,13-15H,3-7H2,1-2H3/t8-,9+,10+,11+,12-/m0/s1

Standard InChI Key:  TVBXZYIQQHPCFC-KQSJRHEJSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0005   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -6.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -6.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -4.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  6
  6 12  1  1
  3 13  1  1
  4 14  1  1
  9 15  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4538700

   ---

Molecule Features

Natural Product: Yes

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: 214.31

Molecular Weight (Monoisotopic): 214.1569

AlogP: 1.06

#Rotatable Bonds: ┄

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: ┄

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 2.89

References

1. Ding N, Jiang Y, Han L, Chen X, Ma J, Qu X, Mu Y, Liu J, Li L, Jiang C, Huang X..  (2016)  Bafilomycins and Odoriferous Sesquiterpenoids from Streptomyces albolongus Isolated from Elephas maximus Feces.,  79  (4): [PMID:26933756] [10.1021/acs.jnatprod.5b00827]

Source

Source(1):

• Scientific Literature