NP-MRD: Showing NP-Card for (2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol (NP0159348)

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Record Information

Version

2.0

Created at

2022-09-02 17:05:17 UTC

Updated at

2022-09-02 17:05:17 UTC

NP-MRD ID

NP0159348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

Description

(2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]Hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-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. (2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol is found in Penicillium janthinellum. Based on a literature review very few articles have been published on (2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]Hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219052D          

 44 51  0  0  1  0            999 V2000
    8.8065    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -0.9893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0463   -1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5525   -0.4783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9054    0.2674    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17  5  1  6  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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  2 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 22  1  6  0  0  0
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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

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 35 80  1  0
 35 81  1  0
 36 82  1  0
 32 75  1  6
 38 83  1  6
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 23 66  1  1
 22 64  1  0
 22 65  1  0
  9 53  1  0
  7 52  1  0
 13 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  1
  4 51  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  1
 31 74  1  0
M  END


  Mrv1652309022219052D          

 44 51  0  0  1  0            999 V2000
    8.8065    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -0.9893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0463   -1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -0.3332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1321   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8097   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.0166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    0.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6950    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1621    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5716    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.4783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9054    0.2674    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17  5  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 38 37  1  1  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0159348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C=C54)[C@H](O)[C@@H]4C6=CC(C)(C)OC4(C)C)CC[C@@]3(O)C2=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28-,29-,31-,35+,36+,37+/m0/s1

> <INCHI_KEY>
TVRIMSLYKUNOPS-FPZKTMLKSA-N

> <FORMULA>
C37H49NO6

> <MOLECULAR_WEIGHT>
603.8

> <EXACT_MASS>
603.355988302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97383283116702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.494609912000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.710805575428832

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24717250053812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1349993218367116

> <JCHEM_POLAR_SURFACE_AREA>
115.17000000000002

> <JCHEM_REFRACTIVITY>
171.05960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.439   3.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.829   2.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.228   2.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.294   2.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.635   0.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.160   0.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.845   1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.494   0.264   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.040   0.774   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.107  -0.451   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.983  -1.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.458  -1.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.774  -2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.125  -1.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.578  -1.847   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.020  -3.322   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.512  -0.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.047  -0.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.904  -2.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.532  -0.903   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.705   0.896   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.049  -2.942   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.596  -2.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.245  -3.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.929  -2.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.965  -0.831   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.614  -1.570   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.649  -0.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.298  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.017   0.031   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.369  -0.708   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.018   1.571   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.297   2.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.613   3.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.497   3.687   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.098   1.056   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.369   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.685   1.509   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.036   2.248   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.351   1.447   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.316  -0.092   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.667   0.647   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.631  -0.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.290   0.499   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    2                                                       
CONECT   22   11   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   41                                             
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   32   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   26   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   10   23   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₆

Average Mass

603.8000 Da

Monoisotopic Mass

603.35599 Da

IUPAC Name

(2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C=C54)[C@H](O)[C@@H]4C6=CC(C)(C)OC4(C)C)CC[C@@]3(O)C2=C[C@H]1O

InChI Identifier

InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28-,29-,31-,35+,36+,37+/m0/s1

InChI Key

TVRIMSLYKUNOPS-FPZKTMLKSA-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 janthinellum	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
Naphthalene
3-alkylindole
Indane
Indole
Indole or derivatives
Pyran
Benzenoid
Cyclic alcohol
Tertiary alcohol
Pyrrole
Heteroaromatic compound
Secondary alcohol
Azacycle
Oxacycle
Dialkyl ether
Ether
Polyol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen 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	4.69	ALOGPS
logP	3.49	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	115.17 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	171.06 m³·mol⁻¹	ChemAxon
Polarizability	71.97 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

163187107

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol (NP0159348)

MOL for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

3D MOL for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

3D SDF for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

3D-SDF for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

PDB for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

3D PDB for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

SMILES for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

INCHI for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

Structure for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)

3D Structure for NP0159348 ((2s,3r,6s,8s,9r,12s,15s,21r,22s)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol)