NP-MRD: Showing NP-Card for Delgrandine (NP0139723)

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Record Information

Version

2.0

Created at

2022-06-29 20:07:32 UTC

Updated at

2022-06-29 20:07:32 UTC

NP-MRD ID

NP0139723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delgrandine

Description

Delgrandine belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on Delgrandine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222072D          

 54 61  0  0  0  0            999 V2000
    2.6651    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2952   -3.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9892   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4829    0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7795    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9396    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2518    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 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
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 20 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
 19 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 17 43  1  0  0  0  0
  9 43  1  0  0  0  0
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  7 46  1  0  0  0  0
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M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
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 54 95  1  0
 54 96  1  0
 54 97  1  0
  7 61  1  6
  8 62  1  1
 34 81  1  6
 35 82  1  6
 36 83  1  6
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  6
 47 90  1  1
 50 91  1  0
 50 92  1  0
 50 93  1  0
 52 94  1  1
  3 57  1  0
  3 58  1  0
  1 55  1  0
  1 56  1  0
  5 59  1  1
  6 60  1  0
 28 77  1  1
 31 78  1  0
 31 79  1  0
 31 80  1  0
 18 71  1  6
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 13 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
M  END


  Mrv1652306292222072D          

 54 61  0  0  0  0            999 V2000
    2.6651    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -3.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205   -0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829    0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 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
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 20 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
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  2  0  0  0  0
 17 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2C3C4(C1C1C(OC(=O)C5=CC=CC=C5)C5C(OC(C)=O)C4C1(CC5=C)C2O)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(OC(C)=O)C3(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3

> <INCHI_KEY>
XDDAEJYWWRYPIF-UHFFFAOYSA-N

> <FORMULA>
C41H43NO12

> <MOLECULAR_WEIGHT>
741.79

> <EXACT_MASS>
741.278525829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25473112327518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,18-tris(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.4294933300000006

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.083860642126968

> <JCHEM_PKA_STRONGEST_BASIC>
9.665461323262992

> <JCHEM_POLAR_SURFACE_AREA>
172.04

> <JCHEM_REFRACTIVITY>
186.45799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,18-tris(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       4.975   1.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.010  -0.084   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.778  -1.621   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.149  -0.229   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.876  -1.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.843  -0.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.169   0.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.742   1.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.610   0.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.316  -0.327   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.742  -1.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.156  -0.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.217  -2.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.455  -2.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.442  -3.919   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.032   2.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.721   2.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.277   1.077   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.856   0.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.519  -0.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.653  -1.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.112  -1.697   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.796  -3.473   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.693  -5.139   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.018  -5.789   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.954  -6.581   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.985  -2.709   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.180  -3.776   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.724  -3.678   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.219  -5.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.672  -5.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.957  -7.387   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.789  -8.391   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.336  -7.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.051  -6.368   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.238  -0.324   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.918  -0.018   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.968   1.200   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.397  -0.660   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.922   2.510   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.304   1.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.087   3.210   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       6.798   2.132   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.096   3.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.192   3.501   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.576   1.098   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.002   0.803   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.493  -0.711   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.006   2.069   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.490   1.658   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.589   2.737   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.203   4.228   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.719   4.640   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.621   3.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   18   22                                             
CONECT   11   10    5   12                                                  
CONECT   12   11    8   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17   45                                                  
CONECT   17   16   18   43                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   40   41                                             
CONECT   20   19   21   36                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   10   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   20   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   19                                                            
CONECT   41   19   42                                                       
CONECT   42   41                                                            
CONECT   43   17    9   44                                                  
CONECT   44   43                                                            
CONECT   45   16                                                            
CONECT   46    7   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₃NO₁₂

Average Mass

741.7900 Da

Monoisotopic Mass

741.27853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C2C3C4(C1C1C(OC(=O)C5=CC=CC=C5)C5C(OC(C)=O)C4C1(CC5=C)C2O)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(OC(C)=O)C3(C)C=O

InChI Identifier

InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3

InChI Key

XDDAEJYWWRYPIF-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 atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Pentacarboxylic acid or derivatives
Azaspirodecane
Benzoate ester
Benzoic acid or derivatives
Isoindoline
Alkaloid or derivatives
Isoindole or derivatives
Benzoyl
Azepane
Piperidine
Benzenoid
N-alkylpyrrolidine
Cyclitol or derivatives
Monocyclic benzene moiety
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Amine
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024827

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

74346932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Delgrandine (NP0139723)

MOL for NP0139723 (Delgrandine)

3D MOL for NP0139723 (Delgrandine)

3D SDF for NP0139723 (Delgrandine)

3D-SDF for NP0139723 (Delgrandine)

PDB for NP0139723 (Delgrandine)

3D PDB for NP0139723 (Delgrandine)

SMILES for NP0139723 (Delgrandine)

INCHI for NP0139723 (Delgrandine)

Structure for NP0139723 (Delgrandine)

3D Structure for NP0139723 (Delgrandine)