NP-MRD: Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one (NP0200271)

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Record Information

Version

2.0

Created at

2022-09-04 19:04:23 UTC

Updated at

2022-09-04 19:04:24 UTC

NP-MRD ID

NP0200271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one

Description

9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502592D          

 48 57  0  0  0  0            999 V2000
    7.4873    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    2.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1026    6.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1331    4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0285    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.7214    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
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  9 23  1  0  0  0  0
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 16 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 40 46  1  0  0  0  0
 39 47  1  0  0  0  0
 29 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 90 99  0  0  0  0  0  0  0  0999 V2000
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    0.1191   -3.4711    2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -2.9219    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.8759    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.2678    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
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 32 75  1  0
 33 76  1  1
 34 77  1  0
 35 78  1  0
 48 89  1  0
 48 90  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 39 83  1  0
 39 84  1  0
 38 81  1  0
 38 82  1  0
 37 79  1  0
 37 80  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 24 68  1  0
M  END


  Mrv1533004261502592D          

 48 57  0  0  0  0            999 V2000
    7.4873    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    2.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    3.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    4.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915    6.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    5.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    4.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.7214    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
  7 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 29 46  1  0  0  0  0
 40 46  1  0  0  0  0
 39 47  1  0  0  0  0
 29 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(=CC2=C1N(C)C1C=CC34CC(=O)OC33N(CCC213)CCC4)C12CCN(C)C3CCC(=O)N(C4=C(O)C=CC=C14)C23O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N4O7/c1-38-17-14-34(21-7-5-8-24(42)29(21)41-27(43)10-9-26(38)36(34,41)45)23-19-22-30(32(47-4)31(23)46-3)39(2)25-11-13-33-12-6-16-40-18-15-35(22,25)37(33,40)48-28(44)20-33/h5,7-8,11,13,19,25-26,42,45H,6,9-10,12,14-18,20H2,1-4H3

> <INCHI_KEY>
RHJDWXMFWUJUBI-UHFFFAOYSA-N

> <FORMULA>
C37H42N4O7

> <MOLECULAR_WEIGHT>
654.764

> <EXACT_MASS>
654.305349708

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0910671264491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.7171401711050134

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.916729262965182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.55125294481617

> <JCHEM_PKA_STRONGEST_BASIC>
7.588910030304047

> <JCHEM_POLAR_SURFACE_AREA>
115.25000000000001

> <JCHEM_REFRACTIVITY>
188.5068

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      13.976   0.995   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.365   2.485   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.269   3.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.658   5.057   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.143   5.465   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.239   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.562   6.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.077   5.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.688   4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.784   3.158   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.094   1.781   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.802   0.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.571   2.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.381   1.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.940   1.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.689   3.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.140   3.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.997   5.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.187   6.136   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.844   5.972   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.435   6.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.282   4.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.321   3.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.879   4.074   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.318   5.508   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.781   5.418   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.804   6.608   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.392   3.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.471   7.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.389   6.580   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.899   6.968   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.491   8.453   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.001   8.842   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.573   9.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.595  11.388   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.881  12.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.258  11.545   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.544  12.392   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      13.349  10.008   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.552   9.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.071   9.297   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.614  10.739   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.048   8.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.506   6.666   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.987   6.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.010   7.605   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.063   9.161   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.812  10.680   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24   28                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9   13   24                                             
CONECT   24   23   16   20   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   16                                                       
CONECT   29    7   30   46   47                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   29   40                                                  
CONECT   47   39   29   34   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₄O₇

Average Mass

654.7640 Da

Monoisotopic Mass

654.30535 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=CC2=C1N(C)C1C=CC34CC(=O)OC33N(CCC213)CCC4)C12CCN(C)C3CCC(=O)N(C4=C(O)C=CC=C14)C23O

InChI Identifier

InChI=1S/C37H42N4O7/c1-38-17-14-34(21-7-5-8-24(42)29(21)41-27(43)10-9-26(38)36(34,41)45)23-19-22-30(32(47-4)31(23)46-3)39(2)25-11-13-33-12-6-16-40-18-15-35(22,25)37(33,40)48-28(44)20-33/h5,7-8,11,13,19,25-26,42,45H,6,9-10,12,14-18,20H2,1-4H3

InChI Key

RHJDWXMFWUJUBI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Acyloin
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Hydroperoxide
Ketone
Carboxylic acid ester
Polyol
Peroxol
Alkyl hydroperoxide
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.83	ALOGPS
logP	2.72	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	188.51 m³·mol⁻¹	ChemAxon
Polarizability	68.09 Å³	ChemAxon
Number of Rings	10	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

73816884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one (NP0200271)

MOL for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D MOL for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D SDF for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D-SDF for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

PDB for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D PDB for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

SMILES for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

INCHI for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

Structure for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)

3D Structure for NP0200271 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6,8,10-tetraen-18-one)