NP-MRD: Showing NP-Card for 1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol (NP0226894)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 06:04:51 UTC

Updated at

2022-09-06 06:04:51 UTC

NP-MRD ID

NP0226894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol

Description

1,2-Dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]Pentacosa-17(25),18,20,22-tetraen-8-ol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol is found in Albophoma yamanashiensis. 1,2-Dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]Pentacosa-17(25),18,20,22-tetraen-8-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161521092D          

 37 43  0  0  0  0            999 V2000
   -3.8000    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 14 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv1533004161521092D          

 37 43  0  0  0  0            999 V2000
   -3.8000    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 14 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC(C)(C)C1OC2CCC3(C)C(CCC4CC5=C(NC6=CC=CC=C56)C34C)C22OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO4/c1-18(2)14-16-35-29(3,4)27-25(34)28-32(37-28)23-12-11-19-17-21-20-9-7-8-10-22(20)33-26(21)31(19,6)30(23,5)15-13-24(32)36-27/h7-10,14,19,23-25,27-28,33-34H,11-13,15-17H2,1-6H3

> <INCHI_KEY>
FDTNBKQWBBOKDI-UHFFFAOYSA-N

> <FORMULA>
C32H43NO4

> <MOLECULAR_WEIGHT>
505.699

> <EXACT_MASS>
505.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36336245828397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.582612856333333

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.85847856189931

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.027648012379764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.661478709640674

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
144.77700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -7.093   4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.689   3.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.534   2.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.129   1.764   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.880   2.665   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.475   2.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.107   0.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.844   3.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.071   1.402   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.178   2.302   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.583   1.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.832   2.571   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.237   1.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.392   0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.641   1.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.143  -0.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.298  -2.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.702  -2.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.952  -1.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.457  -2.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.232  -0.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.206   0.397   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.981   1.727   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.486   1.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.735   2.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.140   1.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.295   0.138   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.046  -0.762   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.641  -0.131   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.796  -0.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.278   1.238   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.738   0.138   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.893  -1.394   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.489  -0.762   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.084  -0.131   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.165  -1.031   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.440   4.829   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   24                                                  
CONECT   30   22   14   19   31                                             
CONECT   31   30                                                            
CONECT   32   16   11   33   34                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   35                                                  
CONECT   35   34    9   36                                                  
CONECT   36   35                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₃NO₄

Average Mass

505.6990 Da

Monoisotopic Mass

505.31921 Da

IUPAC Name

1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol

Traditional Name

1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC(C)(C)C1OC2CCC3(C)C(CCC4CC5=C(NC6=CC=CC=C56)C34C)C22OC2C1O

InChI Identifier

InChI=1S/C32H43NO4/c1-18(2)14-16-35-29(3,4)27-25(34)28-32(37-28)23-12-11-19-17-21-20-9-7-8-10-22(20)33-26(21)31(19,6)30(23,5)15-13-24(32)36-27/h7-10,14,19,23-25,27-28,33-34H,11-13,15-17H2,1-6H3

InChI Key

FDTNBKQWBBOKDI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albophoma yamanashiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Naphthalene
Indole
Indole or derivatives
1,4-dioxepane
Dioxepane
Monosaccharide
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Pyrrole
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.89	ALOGPS
logP	5.58	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.78 m³·mol⁻¹	ChemAxon
Polarizability	59.36 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

20820310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol (NP0226894)

MOL for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

3D MOL for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

3D SDF for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

3D-SDF for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

PDB for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

3D PDB for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

SMILES for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

INCHI for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

Structure for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)

3D Structure for NP0226894 (1,2-dimethyl-7-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraen-8-ol)