Alterporriol R

ID: ALA3335132

PubChem CID: 57332509

Max Phase: Preclinical

Molecular Formula: C32H22O10

Molecular Weight: 566.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O

Standard InChI:  InChI=1S/C32H22O10/c1-11-5-14-15(9-18(11)33)30(38)24-20(35)10-21(42-4)25(27(24)31(14)39)26-23-16(6-12(2)28(26)36)29(37)17-7-13(41-3)8-19(34)22(17)32(23)40/h5-10,33-36H,1-4H3

Standard InChI Key:  YZSAXGKYJYWVOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
    5.3890   -6.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -6.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403   -4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -6.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -6.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -3.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -1.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -3.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540   -3.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8674   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -6.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -7.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0
 12  1  1  0
  1  6  1  0
  5  2  1  0
  2  3  2  0
  1  4  2  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 19 20  2  0
 20 18  1  0
 18 23  2  0
 22 21  2  0
 21 19  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 24 31  1  0
 30 25  1  0
 30 29  1  0
 31 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 31 30  2  0
 25 32  2  0
 26 10  1  0
 18 33  1  0
 19 34  1  0
 34 35  1  0
 28 36  1  0
 27 37  1  0
 24 38  2  0
  9 39  1  0
 39 40  1  0
 15 41  1  0
 16 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3335132

   Alterporriol R

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: 566.52

Molecular Weight (Monoisotopic): 566.1213

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 167.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.61

CX Basic pKa: ┄

CX LogP: 6.31

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: 1.21

References

1. Zhou XM, Zheng CJ, Chen GY, Song XP, Han CR, Li GN, Fu YH, Chen WH, Niu ZG..  (2014)  Bioactive anthraquinone derivatives from the mangrove-derived fungus Stemphylium sp. 33231.,  77  (9): [PMID:25136754] [10.1021/np500340y]

Source

Source(1):

• Scientific Literature