11-dehydroxy-epoxyphomalin A

ID: ALA4588050

PubChem CID: 132561492

Max Phase: Preclinical

Molecular Formula: C22H32O4

Molecular Weight: 360.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O

Standard InChI:  InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-17,19,23-24H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,19+,21+,22-/m0/s1

Standard InChI Key:  CVIHRYGKKDVPRR-FZQGVADYSA-N

Molfile:  

 
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   41.9924   -5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9924   -3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7050   -3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.6936   -5.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   43.7196   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9614   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5469   -2.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8946   -1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3729   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1979   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1947   -1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5418   -2.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 23  1  1
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 22 28  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4588050

   ---

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: 360.49

Molecular Weight (Monoisotopic): 360.2301

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 70.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: 3.45

References

1. Li SJ, Zhang X, Wang XH, Zhao CQ..  (2018)  Novel natural compounds from endophytic fungi with anticancer activity.,  156  [PMID:30015071] [10.1016/j.ejmech.2018.07.015]

Source

Source(1):

• Scientific Literature