Duclauxin

ID: ALA5072821

PubChem CID: 166630637

Max Phase: Preclinical

Molecular Formula: C29H22O11

Molecular Weight: 546.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O

Standard InChI:  InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24-,25-,28-,29-/m0/s1

Standard InChI Key:  WBQDAYWQELBEPU-MKKXPZANSA-N

Molfile:  

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  2 28  1  6
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 27 32  1  0
  1 33  1  1
  3 34  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
  4 38  1  1
 19 39  1  1
 39 40  1  0
 23  2  1  0
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 25 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5072821

   ---

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: 546.48

Molecular Weight (Monoisotopic): 546.1162

AlogP: 2.34

#Rotatable Bonds: 2

Polar Surface Area: 166.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.99

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: 1.99

References

1. Bryant FO, Cutler HG, Parker SR, Jacyno JM.  (1994)  Effect of Fungal Natural Products in an Agrobacterium tumefaciens Potato Disc Assay,  57  (5): [10.1021/np50107a012]

Source

Source(1):

• Scientific Literature