NP-MRD: Showing NP-Card for Thomitrem E (NP0068764)

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Record Information

Version

2.0

Created at

2022-04-28 14:01:33 UTC

Updated at

2022-04-28 14:01:33 UTC

NP-MRD ID

NP0068764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thomitrem E

Description

(2S,3R,6S,8R,9S,10R,12R,13S,21S,22R,24R)-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. Thomitrem E is found in Penicillium crustosum Thom and Penicillium solitum. Based on a literature review very few articles have been published on (2S,3R,6S,8R,9S,10R,12R,13S,21S,22R,24R)-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.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282216012D          

 44 52  0  0  1  0            999 V2000
    7.0819    1.2059    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
    6.0556    2.2001    0.0000 C   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
    5.7077    0.8142    0.0000 C   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
    6.7340   -0.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5342   -0.3809    0.0000 C   0  0  1  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
    7.8821    1.0051    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  2  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
    5.4016   -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
    5.1176   -1.8279    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
    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
    3.6890    0.4026    0.0000 C   0  0  1  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
    3.3412   -0.9834    0.0000 C   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
    2.3148    0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  2  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
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5147    0.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9406   -0.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1405   -0.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  2  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
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    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
   -0.4336   -0.7726    0.0000 O   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
    3.4629    1.1960    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
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 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
 22 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  1  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 32 41  1  1  0  0  0
 28 42  1  1  0  0  0
 27 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  END


  Mrv1652304282216012D          

 44 52  0  0  1  0            999 V2000
    7.0819    1.2059    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
    6.0556    2.2001    0.0000 C   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
    5.7077    0.8142    0.0000 C   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
    6.7340   -0.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5342   -0.3809    0.0000 C   0  0  1  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
    7.8821    1.0051    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  2  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
    5.4016   -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
    5.1176   -1.8279    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
    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
    3.6890    0.4026    0.0000 C   0  0  1  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
    3.3412   -0.9834    0.0000 C   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
    2.3148    0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  2  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
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5147    0.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9406   -0.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1405   -0.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  2  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
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    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
   -0.4336   -0.7726    0.0000 O   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
    3.4629    1.1960    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
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 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
 22 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  1  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 32 41  1  1  0  0  0
 28 42  1  1  0  0  0
 27 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0068764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@@]22O[C@@H]2[C@H]1O)=CC1=C4NC2=CC=C3CC(=C)[C@H]4C[C@H](C(C)(C)O)[C@]4(O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
ZWRTYVFRLUECPA-JNJBELKOSA-N

> <FORMULA>
C37H45NO6

> <MOLECULAR_WEIGHT>
599.768

> <EXACT_MASS>
599.324688173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27183188900631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8R,9S,10R,12R,13S,21S,22R,24R)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.3850799966666676

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.251146714663403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.727563747741613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8143289108585066

> <JCHEM_POLAR_SURFACE_AREA>
118.47000000000001

> <JCHEM_REFRACTIVITY>
167.06300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8R,9S,10R,12R,13S,21S,22R,24R)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.220   2.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.797   3.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.304   4.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.232   3.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.654   1.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.148   1.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.570  -0.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.064  -0.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.135   0.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.629   0.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.713   1.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.689  -2.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.195  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.874  -2.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.083  -1.300   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.665  -3.942   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.553  -3.412   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.030  -0.361   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.376   0.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.164   1.611   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.693   3.057   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.886   0.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.308  -0.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.847  -0.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.237  -1.836   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.743  -1.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.321   0.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.393   1.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.970   2.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.477   2.982   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.405   1.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.827   0.395   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.756  -0.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.262  -0.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.160   1.145   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.912   2.251   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.654   1.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.725   0.414   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.076   3.001   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.809  -1.442   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.250  -1.086   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.464   2.232   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.104  -1.504   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.103   2.276   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13   18                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    1                                                       
CONECT   12    8   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    7                                                            
CONECT   19    5   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    4                                                       
CONECT   22   20   23   28   44                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32   43                                             
CONECT   28   27   22   29   42                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   27   33   41                                             
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34                                                            
CONECT   41   33   32                                                       
CONECT   42   28                                                            
CONECT   43   27                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₆

Average Mass

599.7680 Da

Monoisotopic Mass

599.32469 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@@]22O[C@@H]2[C@H]1O)=CC1=C4NC2=CC=C3CC(=C)[C@H]4C[C@H](C(C)(C)O)[C@]4(O)C3=C12

InChI Identifier

InChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36+,37-/m1/s1

InChI Key

ZWRTYVFRLUECPA-JNJBELKOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium crustosum Thom	Fungi	KNApSAcK
Penicillium solitum	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 or derivatives
Indole
Dioxepane
1,4-dioxepane
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Secondary alcohol
Cyclobutanol
Oxacycle
Azacycle
Polyol
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	3.97	ALOGPS
logP	3.39	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.73	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	167.06 m³·mol⁻¹	ChemAxon
Polarizability	68.27 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

162876768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thomitrem E (NP0068764)

MOL for NP0068764 (Thomitrem E)

3D MOL for NP0068764 (Thomitrem E)

3D SDF for NP0068764 (Thomitrem E)

3D-SDF for NP0068764 (Thomitrem E)

PDB for NP0068764 (Thomitrem E)

3D PDB for NP0068764 (Thomitrem E)

SMILES for NP0068764 (Thomitrem E)

INCHI for NP0068764 (Thomitrem E)

Structure for NP0068764 (Thomitrem E)

3D Structure for NP0068764 (Thomitrem E)