NP-MRD: Showing NP-Card for 5-epi-Nakijinol D (NP0043812)

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Record Information

Version

2.0

Created at

2021-06-22 17:18:51 UTC

Updated at

2021-06-22 17:18:51 UTC

NP-MRD ID

NP0043812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-epi-Nakijinol D

Description

CHEMBL3109403 belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. 5-epi-Nakijinol D is found in Dactylospongia metachromia. Based on a literature review very few articles have been published on CHEMBL3109403.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119182D          

 30 34  0  0  1  0            999 V2000
    2.1273    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    3.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7763    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    5.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    3.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0774    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    2.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  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  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

NP0043812
     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1371    2.3273    3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.6663    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.2728    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.5984    3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.8204    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.5506    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    1.4796    1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6248    2.9102    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.0994    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.3228    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.2773    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4425   -1.6669    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.8358    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8152   -1.9086    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.0662   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.8394   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.8610   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.0571   -3.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.0069   -4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.1709   -5.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.7708   -5.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.6779   -4.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.4548   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.4254   -2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -0.2334   -2.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.2981   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1348   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.5222   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.6141   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.6934    4.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.4411    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    3.3017    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4415    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.4244    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.1717    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.4249    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.9477    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.0432   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.8581   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    3.4352    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    3.4122    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    1.7429    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.3732   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4387    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.6147   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.2305    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7255    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.9386    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -2.6513    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.5487    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.5474    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -2.6741    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.5575   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -2.1695   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.6353   -5.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.1771   -6.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.8185   -6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.3074   -5.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.6596    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.9204   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.6690   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 29 16  1  0
 13  6  1  0
 22 17  1  0
 29 24  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END


  Mrv1652306222119182D          

 30 34  0  0  1  0            999 V2000
    2.1273    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    3.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7763    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    5.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    3.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0774    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    2.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  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  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C2OC(C)=NC2=CC2=C1OC(C)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2/c1-14-8-7-9-21-24(14,5)11-10-15(2)25(21,6)13-18-22-19(26-16(3)28-22)12-20-23(18)29-17(4)27-20/h8,12,15,21H,7,9-11,13H2,1-6H3/t15-,21+,24-,25+/m0/s1

> <INCHI_KEY>
UQMYTHPQNRLUNZ-UCIAGXJNSA-N

> <FORMULA>
C25H32N2O2

> <MOLECULAR_WEIGHT>
392.543

> <EXACT_MASS>
392.246378278

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.24046873212721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-5,11-dimethyl-4,12-dioxa-6,10-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,10-pentaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
5.240174938000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.299225719797233

> <JCHEM_POLAR_SURFACE_AREA>
52.06

> <JCHEM_REFRACTIVITY>
114.45660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5,11-dimethyl-4,12-dioxa-6,10-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,10-pentaene

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043812
     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1371    2.3273    3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.6663    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.2728    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.5984    3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.8204    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.5506    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    1.4796    1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6248    2.9102    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.0994    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.3228    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.2773    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4425   -1.6669    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.8358    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8152   -1.9086    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.0662   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.8394   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.8610   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.0571   -3.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.0069   -4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.1709   -5.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.7708   -5.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.6779   -4.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.4548   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.4254   -2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -0.2334   -2.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.2981   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1348   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.5222   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.6141   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.6934    4.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.4411    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    3.3017    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4415    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.4244    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.1717    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.4249    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.9477    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.0432   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.8581   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    3.4352    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    3.4122    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    1.7429    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.3732   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4387    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.6147   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.2305    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7255    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.9386    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -2.6513    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.5487    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.5474    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -2.6741    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.5575   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -2.1695   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.6353   -5.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.1771   -6.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.8185   -6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.3074   -5.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.6596    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.9204   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.6690   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 29 16  1  0
 13  6  1  0
 22 17  1  0
 29 24  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0       3.971   5.926   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.510   5.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.049   6.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.772   7.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.956   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.417   8.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.601   9.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.694   7.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.878   8.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.155   7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.432   5.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.248   4.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.525   3.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.894   3.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.919   2.016   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.824   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.364   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.919  -0.476   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    NP0043812
HETATM    1  C1  UNL     1      -2.137   2.327   3.503  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.970   1.666   2.861  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.018   1.273   3.716  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.215   0.598   3.252  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.393   0.820   1.775  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.196   0.551   0.911  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.899   1.480   1.390  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.625   2.910   0.851  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.202   1.099   0.779  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.591  -0.323   0.912  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.486  -1.277   1.263  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.443  -1.667   2.663  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.156  -0.836   0.594  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.815  -1.909   1.021  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.444  -1.066  -0.852  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.464  -0.839  -1.924  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.048  -0.861  -3.241  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.304  -1.057  -3.650  1.00  0.00           O  
HETATM   19  C18 UNL     1      -1.385  -1.007  -4.951  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.588  -1.171  -5.839  1.00  0.00           C  
HETATM   21  N1  UNL     1      -0.146  -0.771  -5.408  1.00  0.00           N  
HETATM   22  C20 UNL     1       0.698  -0.678  -4.344  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.040  -0.455  -4.229  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.583  -0.425  -2.968  1.00  0.00           C  
HETATM   25  N2  UNL     1       3.843  -0.233  -2.549  1.00  0.00           N  
HETATM   26  C23 UNL     1       3.864  -0.298  -1.215  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.090  -0.135  -0.332  1.00  0.00           C  
HETATM   28  O2  UNL     1       2.655  -0.522  -0.845  1.00  0.00           O  
HETATM   29  C25 UNL     1       1.819  -0.614  -1.814  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.415   1.693   4.397  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.028   2.441   2.919  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.851   3.302   3.965  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.143   1.442   4.763  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.356  -0.424   3.561  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.064   1.172   3.757  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.347   0.425   1.476  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.544   1.948   1.707  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.515   1.043  -0.077  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.421   2.858  -0.216  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.589   3.435   0.990  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.145   3.412   1.468  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.053   1.743   1.133  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.153   1.373  -0.309  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.364  -0.439   1.737  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.159  -0.615  -0.017  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.742  -2.230   0.694  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.522  -1.726   3.209  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.091  -0.939   3.248  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.978  -2.651   2.888  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.730  -1.549   1.492  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.158  -2.547   0.148  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.385  -2.674   1.702  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.428  -0.558  -1.159  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.804  -2.169  -0.979  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.432  -1.635  -5.310  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.891  -0.177  -6.273  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.254  -1.818  -6.693  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.637  -0.307  -5.117  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.943  -0.660   0.633  1.00  0.00           H  
HETATM   60  H31 UNL     1       5.357   0.920  -0.207  1.00  0.00           H  
HETATM   61  H32 UNL     1       5.903  -0.669  -0.863  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    7
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   13   38
CONECT    7    8    9
CONECT    8   39   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   13   46
CONECT   12   47   48   49
CONECT   13   14   15
CONECT   14   50   51   52
CONECT   15   16   53   54
CONECT   16   17   17   29
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   55   56   57
CONECT   21   22
CONECT   22   23   23
CONECT   23   24   58
CONECT   24   25   29   29
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   59   60   61
CONECT   28   29
END

NP0043812
     RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1371    2.3273    3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.6663    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.2728    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.5984    3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.8204    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.5506    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    1.4796    1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6248    2.9102    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.0994    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.3228    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.2773    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4425   -1.6669    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.8358    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8152   -1.9086    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.0662   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.8394   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.8610   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.0571   -3.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.0069   -4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.1709   -5.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.7708   -5.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.6779   -4.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.4548   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.4254   -2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -0.2334   -2.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.2981   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1348   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.5222   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.6141   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.6934    4.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.4411    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    3.3017    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4415    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.4244    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.1717    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.4249    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.9477    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.0432   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.8581   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    3.4352    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    3.4122    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    1.7429    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.3732   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4387    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.6147   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.2305    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7255    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.9386    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -2.6513    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.5487    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.5474    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -2.6741    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.5575   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -2.1695   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.6353   -5.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.1771   -6.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.8185   -6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.3074   -5.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.6596    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.9204   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.6690   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 29 16  1  0
 13  6  1  0
 22 17  1  0
 29 24  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂N₂O₂

Average Mass

392.5430 Da

Monoisotopic Mass

392.24638 Da

IUPAC Name

2-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-5,11-dimethyl-4,12-dioxa-6,10-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,10-pentaene

Traditional Name

2-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5,11-dimethyl-4,12-dioxa-6,10-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,10-pentaene

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C2OC(C)=NC2=CC2=C1OC(C)=N2

InChI Identifier

InChI=1S/C25H32N2O2/c1-14-8-7-9-21-24(14,5)11-10-15(2)25(21,6)13-18-22-19(26-16(3)28-22)12-20-23(18)29-17(4)27-20/h8,12,15,21H,7,9-11,13H2,1-6H3/t15-,21+,24-,25+/m0/s1

InChI Key

UQMYTHPQNRLUNZ-UCIAGXJNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Dactylospongia metachromia	Linigton's dataset	24479418

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Benzenoid
Heteroaromatic compound
Oxazole
Azole
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	6.65	ALOGPS
logP	5.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.46 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

31130049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-epi-Nakijinol D (NP0043812)

MOL for NP0043812 (5-epi-Nakijinol D)

3D MOL for NP0043812 (5-epi-Nakijinol D)

3D SDF for NP0043812 (5-epi-Nakijinol D)

3D-SDF for NP0043812 (5-epi-Nakijinol D)

PDB for NP0043812 (5-epi-Nakijinol D)

3D PDB for NP0043812 (5-epi-Nakijinol D)

SMILES for NP0043812 (5-epi-Nakijinol D)

INCHI for NP0043812 (5-epi-Nakijinol D)

Structure for NP0043812 (5-epi-Nakijinol D)

3D Structure for NP0043812 (5-epi-Nakijinol D)