NP-MRD: Showing NP-Card for 28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol (NP0308205)

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Record Information

Version

2.0

Created at

2022-09-11 01:50:33 UTC

Updated at

2022-09-11 01:50:33 UTC

NP-MRD ID

NP0308205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

Description

28-Chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),16,19(30),20(27),28-pentaene-9,13,21-triol 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. 28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol is found in Penicillium crustosum. 28-Chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),16,19(30),20(27),28-pentaene-9,13,21-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500012D          

 45 53  0  0  0  0            999 V2000
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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 43 87  1  6
 44 88  1  1
 45 89  1  0
 16 65  1  0
 19 66  1  0
 21 67  1  0
 38 82  1  0
 38 83  1  0
 37 80  1  0
 37 81  1  0
 29 69  1  1
 30 70  1  0
 30 71  1  0
 31 72  1  6
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 28 68  1  0
M  END


  Mrv1533004241500012D          

 45 53  0  0  0  0            999 V2000
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298    2.5919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0819    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -2.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7726    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
 17 38  1  0  0  0  0
 20 38  1  0  0  0  0
 18 39  1  0  0  0  0
  9 39  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)=CC1=C4NC2=CC(Cl)=C3CC(=C)C4CC(C(C)(C)O)C4(O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO6/c1-16(2)29-28(40)31-37(45-31)25(44-29)9-10-33(6)34(7)18(8-11-35(33,37)42)13-20-26-23(39-30(20)34)15-22(38)19-12-17(3)21-14-24(32(4,5)41)36(21,43)27(19)26/h13,15,21,24-25,28-29,31,39-43H,1,3,8-12,14H2,2,4-7H3

> <INCHI_KEY>
PMPHDHXBVFVWMQ-UHFFFAOYSA-N

> <FORMULA>
C37H44ClNO6

> <MOLECULAR_WEIGHT>
634.21

> <EXACT_MASS>
633.2857158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25578756254332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.989124673000002

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.23397818985259

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.718426414637609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.814329365188671

> <JCHEM_POLAR_SURFACE_AREA>
118.47000000000001

> <JCHEM_REFRACTIVITY>
171.86780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.725   0.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.654   1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.076   3.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.160   1.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.912   2.251   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.405   1.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.477   2.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.970   2.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.393   1.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.464   2.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.321   0.020   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.104  -1.504   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.743  -1.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.237  -1.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.308  -0.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.847  -0.786   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.376   0.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.164   1.611   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.693   3.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.232   3.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.304   4.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.797   3.732   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      13.869   4.838   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      13.220   2.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.713   1.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.135   0.395   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.629   0.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.064  -0.711   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.689  -2.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.195  -1.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.874  -2.621   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.553  -3.412   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.083  -1.300   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.665  -3.942   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.570  -0.336   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.030  -0.361   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.148   1.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.654   1.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.886   0.751   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.103   2.276   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.827   0.395   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.250  -1.086   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.756  -0.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.262  -0.336   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.809  -1.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   39                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   30   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   24   38                                                  
CONECT   38   37   17   20                                                  
CONECT   39   18    9   15   40                                             
CONECT   40   39                                                            
CONECT   41   11    6   42   43                                             
CONECT   42   41   43                                                       
CONECT   43   42   41   44                                                  
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄ClNO₆

Average Mass

634.2100 Da

Monoisotopic Mass

633.28572 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)=CC1=C4NC2=CC(Cl)=C3CC(=C)C4CC(C(C)(C)O)C4(O)C3=C12

InChI Identifier

InChI=1S/C37H44ClNO6/c1-16(2)29-28(40)31-37(45-31)25(44-29)9-10-33(6)34(7)18(8-11-35(33,37)42)13-20-26-23(39-30(20)34)15-22(38)19-12-17(3)21-14-24(32(4,5)41)36(21,43)27(19)26/h13,15,21,24-25,28-29,31,39-43H,1,3,8-12,14H2,2,4-7H3

InChI Key

PMPHDHXBVFVWMQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium crustosum	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
Tetralin
Naphthalene
Indole
Indole or derivatives
1,4-dioxepane
Dioxepane
Aryl chloride
Aryl halide
Monosaccharide
Benzenoid
Oxane
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclobutanol
Secondary alcohol
Polyol
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organochloride
Organohalogen 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	4.37	ALOGPS
logP	3.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.87 m³·mol⁻¹	ChemAxon
Polarizability	70.26 Å³	ChemAxon
Number of Rings	9	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 28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol (NP0308205)

MOL for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

3D MOL for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

3D SDF for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

3D-SDF for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

PDB for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

3D PDB for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

SMILES for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

INCHI for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

Structure for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)

3D Structure for NP0308205 (28-chloro-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol)