SID532300

ID: ALA3391970

PubChem CID: 118725124

Max Phase: Preclinical

Molecular Formula: C29H40O5

Molecular Weight: 468.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H40O5/c1-28-10-8-20(30)16-19(28)6-7-21-22(28)9-11-29(2)23(21)15-18(27(29)31)12-17-13-24(32-3)26(34-5)25(14-17)33-4/h12-14,19-23,30H,6-11,15-16H2,1-5H3/b18-12+/t19-,20-,21+,22-,23-,28-,29-/m0/s1

Standard InChI Key:  JIYRBFMCLQNJBF-XQRDKMKDSA-N

Molfile:  

     RDKit          2D

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    0.3169    2.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8617    0.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1896    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4730    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2435    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0194    2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1937   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7116    2.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    2.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
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  3 29  1  0
  3 32  1  0
  4 30  1  0
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  5 31  1  0
  5 34  1  0
  6  8  1  0
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  6 19  1  0
  6 21  1  1
  7  9  1  0
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  7 14  1  0
  7 22  1  1
  8 10  1  0
  8 15  1  0
  9 10  1  0
  9 16  1  0
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 12 13  1  0
 13 16  1  0
 13 25  2  0
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 17 18  1  0
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 20 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
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 28 30  2  0
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 30 31  1  0
 10 36  1  1
  9 37  1  6
  8 38  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3391970

   ---

Molecule Features

Natural Product: No

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: 468.63

Molecular Weight (Monoisotopic): 468.2876

AlogP: 5.68

#Rotatable Bonds: 4

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: 1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays