NA

ID: ALA4475813

PubChem CID: 155537708

Max Phase: Preclinical

Molecular Formula: C32H33NO11

Molecular Weight: 607.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)[C@@H]2OC[C@H]([C@H](O)CO)O[C@@H]2O5)cc1

Standard InChI:  InChI=1S/C32H33NO11/c1-39-17-10-8-16(9-11-17)32-24(15-6-4-3-5-7-15)23(29(33)37)28(36)31(32,38)25-20(44-32)12-19-22(26(25)40-2)27-30(42-19)43-21(14-41-27)18(35)13-34/h3-12,18,21,23-24,27-28,30,34-36,38H,13-14H2,1-2H3,(H2,33,37)/t18-,21-,23-,24-,27+,28-,30+,31+,32+/m1/s1

Standard InChI Key:  RWLOCAODKRONHD-RQJJIRLHSA-N

Molfile:  

 
     RDKit          2D

 47 53  0  0  0  0  0  0  0  0999 V2000
   32.1383   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1356   -3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8543   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6362   -5.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6287   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1213   -4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8975   -4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8909   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1081   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2139   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5220   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6887   -4.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1110   -5.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5108   -6.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3256   -6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7383   -5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3329   -5.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8970   -5.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6869   -5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2636   -4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0442   -4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2549   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5972   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3081   -3.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5850   -2.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8471   -2.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1361   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4242   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7379   -7.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3225   -8.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4278   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4269   -4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6526   -5.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1684   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6442   -3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3130   -3.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4982   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0204   -3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3552   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1977   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7941   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7861   -4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6033   -4.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   -5.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2237   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0
  1  4  2  0
  3  2  2  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  3  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  6 11  1  1
  7 12  1  1
  8 13  1  1
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
  9 24  1  6
 24 25  1  0
 24 26  2  0
 10 27  1  6
  2 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 32 33  2  0
 33 36  1  0
 35 34  1  0
 34 32  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  6
 39 45  1  6
 35 46  1  6
 36 47  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4475813

   ---

Molecule Features

Natural Product: No

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: 607.61

Molecular Weight (Monoisotopic): 607.2054

AlogP: 0.97

#Rotatable Bonds: 7

Polar Surface Area: 179.39

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: 1.85

References

1. Agarwal G, Wilson JR, Kurina SJ, Anaya-Eugenio GD, Ninh TN, Burdette JE, Soejarto DD, Cheng X, Carcache de Blanco EJ, Rakotondraibe LH, Kinghorn AD..  (2019)  Structurally Modified Cyclopenta[b]benzofuran Analogues Isolated from Aglaia perviridis.,  82  (10): [PMID:31621322] [10.1021/acs.jnatprod.9b00631]

Source

Source(1):

• Scientific Literature