NP-MRD: Showing NP-Card for (1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol (NP0184079)

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Record Information

Version

2.0

Created at

2022-09-03 23:06:55 UTC

Updated at

2022-09-03 23:06:55 UTC

NP-MRD ID

NP0184079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol

Description

Tricalysiamide A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol is found in Diplospora dubia. Based on a literature review very few articles have been published on Tricalysiamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201062D          

 24 28  0  0  1  0            999 V2000
    1.5709    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -0.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1462    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588   -0.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5347   -0.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 14 19  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.5522   -1.6587    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.2639    0.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6817    0.0863    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.0647    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    0.3449    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.3846    0.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    0.7141   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.8596   -1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    0.9100   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.6913   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.7245   -0.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2333    0.2863   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.3783   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.0545   -0.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8446   -1.2155   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.9679    0.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4771   -0.9724    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -1.1475    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0386    0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4315    0.3882   -0.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7997    0.1712   -1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.0307    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    1.3451    1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    1.1135   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -2.2874    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -1.6446    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -2.1230   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.7650    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.0535    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -0.1923    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    0.0858   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.1905   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.7368   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.7310   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.9585   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.2779   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.4192   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.1357   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.1264   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.7082   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.1147    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.8683    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.9642    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -2.1409    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    0.8967    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.4994   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250    1.9556   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    0.3663    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    2.0713    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.7322    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    1.8294   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 20 24  1  0
 11  2  1  0
 19 14  1  0
 19  2  1  0
 10  5  1  0
 24 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  1
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END


  Mrv1652309042201062D          

 24 28  0  0  1  0            999 V2000
    1.5709    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -0.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1462    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588   -0.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5347   -0.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 14 19  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC=C3N=C(O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-18-6-5-15-13(8-17(23)21-15)14(18)4-7-19-9-12(2-3-16(18)19)20(24,10-19)11-22/h5,8,12,14,16,22,24H,2-4,6-7,9-11H2,1H3,(H,21,23)/t12-,14-,16+,18-,19+,20+/m1/s1

> <INCHI_KEY>
LFQHFBNBQFFFGO-WOBOPYLOSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.44

> <EXACT_MASS>
329.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16623832799172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,7,9-triene-7,17-diol

> <JCHEM_LOGP>
0.6033583331600084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.685426778245642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.414265567190957

> <JCHEM_PKA_STRONGEST_BASIC>
6.662075324263699

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
93.70089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,7,9-triene-7,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.932   2.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.689   0.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.461   2.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.001   2.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.769   0.841   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.274   0.518   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.433  -1.014   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.765  -1.786   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.025  -1.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.996  -0.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.456  -0.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.699  -1.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.156  -1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.286  -0.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.206   0.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.031   0.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.273   2.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332   2.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.117   0.876   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.416  -0.720   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.865  -0.197   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.088  -2.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.224  -3.381   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.038  -1.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14    2                                                  
CONECT   20   16   21   22   24                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₃

Average Mass

329.4400 Da

Monoisotopic Mass

329.19909 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC=C3N=C(O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3

InChI Identifier

InChI=1S/C20H27NO3/c1-18-6-5-15-13(8-17(23)21-15)14(18)4-7-19-9-12(2-3-16(18)19)20(24,10-19)11-22/h5,8,12,14,16,22,24H,2-4,6-7,9-11H2,1H3,(H,21,23)/t12-,14-,16+,18-,19+,20+/m1/s1

InChI Key

LFQHFBNBQFFFGO-WOBOPYLOSA-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
Diplospora dubia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Steroid
Indole or derivatives
Cyclic alcohol
Tertiary alcohol
Cyclic carboximidic acid
1,2-diol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Alcohol
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040546

Chemspider ID

17613539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16680828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol (NP0184079)

MOL for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

3D MOL for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

3D SDF for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

3D-SDF for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

PDB for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

3D PDB for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

SMILES for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

INCHI for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

Structure for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)

3D Structure for NP0184079 ((1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-azapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5,7,9-triene-7,17-diol)