(+)-neolinderatin

ID: ALA459011

PubChem CID: 42607685

Max Phase: Preclinical

Molecular Formula: C35H46O4

Molecular Weight: 530.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Neolinderatin | NEOLINDERATIN|(+)-neolinderatin|CHEMBL459011|LMPK12120504

Canonical SMILES:  CC1=C[C@H](c2c(O)c(C(=O)CCc3ccccc3)c(O)c([C@H]3C=C(C)CC[C@@H]3C(C)C)c2O)[C@@H](C(C)C)CC1

Standard InChI:  InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m1/s1

Standard InChI Key:  FQRJPQZSBBWOMS-VIJSPRBVSA-N

Molfile:  

     RDKit          2D

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    3.0385   -5.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  1 19  1  0
  5  6  2  0
  3 20  1  0
  7 12  1  0
  5 21  1  0
  8  9  1  0
  4 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
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 24 25  1  0
  7  6  1  1
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 13 14  1  0
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  6  1  1  0
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  7  8  1  0
 28 29  2  0
  1  2  2  0
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  3  4  2  0
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  8 32  1  6
  4  5  1  0
 15 33  1  0
 13 18  1  0
 11 34  1  0
 14 15  2  0
 32 35  1  0
 15 16  1  0
 32 36  1  0
 16 17  1  0
 18 37  1  1
 17 18  1  0
 37 38  1  0
 13  2  1  6
 37 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA459011

   Neolinderatin

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: 530.75

Molecular Weight (Monoisotopic): 530.3396

AlogP: 8.81

#Rotatable Bonds: 8

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: 10.23

CX LogD: 10.00

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 1.15

References

1. Benosman A, Oger J, Richomme P, Bruneton J, Roussakis C, Ito K, Ichino K, Hamid A. Hadi A.  (1997)  New Terpenylated Dihydrochalcone Derivatives Isolated from Mitrella kentii ,  60  (9): [10.1021/np9700331]

Source

Source(1):

• Scientific Literature