NP-MRD: Showing NP-Card for 5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone (NP0285062)

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Record Information

Version

2.0

Created at

2022-09-09 13:03:46 UTC

Updated at

2022-09-09 13:03:46 UTC

NP-MRD ID

NP0285062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

Description

5,12-Dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]Nonacosa-13,15-diene-4,10,22,29-tetrone belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). 5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone is found in Physalis angulata and Physalis lagascae. 5,12-Dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]Nonacosa-13,15-diene-4,10,22,29-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004201503022D          

 38 45  0  0  0  0            999 V2000
    1.3707   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
  2 38  1  0  0  0  0
 11 38  1  0  0  0  0
M  END


  Mrv1533004201503022D          

 38 45  0  0  0  0            999 V2000
    1.3707   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
  2 38  1  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3

> <INCHI_KEY>
YANMOPNMEHOFDO-UHFFFAOYSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.538

> <EXACT_MASS>
526.183897166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11222253833157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.4376475749999995

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.684572419848383

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.20911686847167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9341518923894956

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
126.51829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.559  -2.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.441  -1.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.423  -0.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.310   0.781   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.307  -0.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.765  -2.213   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.778  -3.373   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.854  -2.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.152  -3.545   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.666  -3.059   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.000  -1.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.619  -1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.116  -2.997   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.627  -3.296   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.641  -2.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.152  -2.435   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.166  -1.276   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.676  -1.575   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   0.182   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.158   0.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.661   1.938   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.144  -0.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.647   0.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.633  -0.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.549   1.222   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.378   2.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.753   2.303   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.473   3.664   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.859   3.608   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.403   5.049   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.356   3.227   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.173   1.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.124   2.521   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.754   1.049   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.316   1.036   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.000  -0.306   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.340   0.452   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.754  -0.527   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   38                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   36   38                                             
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    4   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   27   35   38                                             
CONECT   35   34   36                                                       
CONECT   36   35   11   37                                                  
CONECT   37   36                                                            
CONECT   38   34    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₁₀

Average Mass

526.5380 Da

Monoisotopic Mass

526.18390 Da

IUPAC Name

5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

Traditional Name

5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone

CAS Registry Number

Not Available

SMILES

CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O

InChI Identifier

InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3

InChI Key

YANMOPNMEHOFDO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis angulata	LOTUS Database	35616633
Physalis lagascae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Furopyran
Tricarboxylic acid or derivatives
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Gamma butyrolactone
Pyran
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	0.44	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.52 m³·mol⁻¹	ChemAxon
Polarizability	51.11 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone (NP0285062)

MOL for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

3D MOL for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

3D SDF for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

3D-SDF for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

PDB for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

3D PDB for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

SMILES for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

INCHI for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

Structure for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)

3D Structure for NP0285062 (5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-13,15-diene-4,10,22,29-tetrone)