NP-MRD: Showing NP-Card for Elatine(alkaloid) (NP0050788)

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Record Information

Version

2.0

Created at

2022-04-27 22:06:57 UTC

Updated at

2022-04-27 22:06:57 UTC

NP-MRD ID

NP0050788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elatine(alkaloid)

Description

[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Elatine(alkaloid) is found in Delphinium elatum. Based on a literature review very few articles have been published on [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200062D          

 50 58  0  0  1  0            999 V2000
   -0.0113    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4332   -0.4401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0922   -0.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3160    0.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8215    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3660   -0.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2905   -1.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3501   -1.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3312   -1.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147   -2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7944   -1.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4686   -0.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9860    0.0867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4762    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7860    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.2142    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 27 31  1  6  0  0  0
 10 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 47 50  1  1  0  0  0
M  END


  Mrv1652304282200062D          

 50 58  0  0  1  0            999 V2000
   -0.0113    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4332   -0.4401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0922   -0.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3160    0.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8215    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3660   -0.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2905   -1.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3501   -1.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3312   -1.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147   -2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7944   -1.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4686   -0.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9860    0.0867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4762    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7860    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.2142    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 27 31  1  6  0  0  0
 10 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 47 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=C(C=CC=C3)N3C(=O)C[C@@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
KOWWOODYPWDWOJ-RBTYOVNSSA-N

> <FORMULA>
C38H50N2O10

> <MOLECULAR_WEIGHT>
694.822

> <EXACT_MASS>
694.346545818

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.86012981444296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.7430221476666632

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.060141409353122

> <JCHEM_PKA_STRONGEST_BASIC>
9.717047268812644

> <JCHEM_POLAR_SURFACE_AREA>
122.30000000000001

> <JCHEM_REFRACTIVITY>
177.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.021   0.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.388  -0.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.675  -0.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.905  -1.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.323   0.584   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.400   1.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.882   1.438   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.542   2.379   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.110   3.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.397  -0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.283  -1.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.142  -2.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.387  -3.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.485  -2.507   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.521  -3.918   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.369  -5.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.279  -2.801   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.483  -2.895   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.664  -1.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.372  -4.457   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.185  -5.025   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.447  -4.884   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.862  -5.509   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.808  -4.316   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.769  -2.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.898  -1.865   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.341  -0.329   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.441   0.162   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.356   1.471   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.737   2.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.743   0.878   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.518  -2.141   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.451  -3.440   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.160   1.961   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.649   1.568   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.054   0.082   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.734   2.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.223   2.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.308   3.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.903   4.848   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.414   5.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.330   4.147   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -5.627   0.783   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.663  -0.418   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.177  -0.822   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.507  -1.706   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.993  -1.302   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.067   0.236   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.356   1.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.193  -2.266   0.000  0.00  0.00           C+0
CONECT    1    2   34                                                       
CONECT    2    1    3    7   19                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   31                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   24   25                                             
CONECT   13   12   14   17   22                                             
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13    4   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18    2                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12                                                       
CONECT   25   12   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   11   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   10                                                       
CONECT   32   26   33                                                       
CONECT   33   32                                                            
CONECT   34    1   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   38   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid	Generator

Chemical Formula

C₃₈H₅₀N₂O₁₀

Average Mass

694.8220 Da

Monoisotopic Mass

694.34655 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-16-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=C(C=CC=C3)N3C(=O)C[C@@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

InChI Key

KOWWOODYPWDWOJ-RBTYOVNSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium elatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
2-pyrrolidone
Pyrrolidone
Piperidine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Pyrrolidine
Pyrrole
Dicarboximide
Carboxylic acid imide
Meta-dioxolane
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	2.38	ALOGPS
logP	1.74	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.06	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.95 m³·mol⁻¹	ChemAxon
Polarizability	74.86 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162853922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Elatine(alkaloid) (NP0050788)

MOL for NP0050788 (Elatine(alkaloid))

3D MOL for NP0050788 (Elatine(alkaloid))

3D SDF for NP0050788 (Elatine(alkaloid))

3D-SDF for NP0050788 (Elatine(alkaloid))

PDB for NP0050788 (Elatine(alkaloid))

3D PDB for NP0050788 (Elatine(alkaloid))

SMILES for NP0050788 (Elatine(alkaloid))

INCHI for NP0050788 (Elatine(alkaloid))

Structure for NP0050788 (Elatine(alkaloid))

3D Structure for NP0050788 (Elatine(alkaloid))