NP-MRD: Showing NP-Card for Ervafolidine (NP0068010)

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Record Information

Version

2.0

Created at

2022-04-28 12:52:38 UTC

Updated at

2022-04-28 12:52:38 UTC

NP-MRD ID

NP0068010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ervafolidine

Description

Methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1¹³,¹⁶.0¹,²⁵.0³,²⁴.0⁵,¹³.0⁵,²³.0⁷,¹².0¹⁸,²⁰.0²⁸,³⁶.0²⁹,³⁴.0²¹,⁴⁰]Tetraconta-7,9,11,29,31,33,36-heptaene-37-carboxylate belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Ervafolidine is found in Tabernaemontana pandacaqui Poir. . Based on a literature review very few articles have been published on methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1¹³,¹⁶.0¹,²⁵.0³,²⁴.0⁵,¹³.0⁵,²³.0⁷,¹².0¹⁸,²⁰.0²⁸,³⁶.0²⁹,³⁴.0²¹,⁴⁰]Tetraconta-7,9,11,29,31,33,36-heptaene-37-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214522D          

 49 60  0  0  1  0            999 V2000
    9.8897   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   -0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3418    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3862   -0.4671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5305    0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -1.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -1.4364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2901   -0.7361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8251   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2009   -2.0695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6685   -3.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9029   -3.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7863   -2.2715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1824    0.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
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  7 16  1  0  0  0  0
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 11 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 33  1  6  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  1  0  0  0
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  9 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 49  1  0  0  0  0
  4 49  1  0  0  0  0
M  END

     RDKit          3D

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 45 25  1  0
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 23  5  1  0
 47 27  1  0
 39 38  1  0
 48  5  1  0
 20 12  1  0
 32 30  1  0
 47 34  1  0
 19 14  1  0
 45 37  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  1
 25 72  1  6
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 32 81  1  1
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 47 93  1  6
 44 92  1  0
 42 91  1  0
 41 90  1  0
 40 89  1  0
 39 88  1  0
 48 94  1  6
 49 95  1  0
M  END


  Mrv1652304282214522D          

 49 60  0  0  1  0            999 V2000
    9.8897   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   -0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3418    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3862   -0.4671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5305    0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -1.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -1.4364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2901   -0.7361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8251   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2009   -2.0695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3175   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -3.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9029   -3.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7863   -2.2715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9735   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -3.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -4.7217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7851   -4.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9017   -5.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    0.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 33  1  6  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  1  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
 34 40  1  0  0  0  0
 24 41  1  6  0  0  0
 41 42  1  0  0  0  0
 18 43  1  6  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 49  1  0  0  0  0
  4 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]12C[C@]34CC(C(=O)OC)=C5NC6=CC=CC=C6[C@@]5(CCN3[C@H]1[C@@H]1C[C@@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@]6([C@H]35)C3=C(N[C@@]16O2)C=CC=C3)[C@H]4O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O5/c1-4-35-19-25-30-37(5-2,49-40(25)39(24-11-7-9-13-27(24)42-40)15-16-43(33(35)39)20-28-31(35)48-28)21-36-18-22(32(45)47-3)29-38(34(36)46,14-17-44(30)36)23-10-6-8-12-26(23)41-29/h6-13,25,28,30-31,33-34,41-42,46H,4-5,14-21H2,1-3H3/t25-,28+,30-,31+,33-,34-,35-,36-,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
GWZISSWNXUYCSI-WZGQPEAWSA-N

> <FORMULA>
C40H46N4O5

> <MOLECULAR_WEIGHT>
662.831

> <EXACT_MASS>
662.346820597

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80057199771545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1^{13,16}.0^{1,25}.0^{3,24}.0^{5,13}.0^{5,23}.0^{7,12}.0^{18,20}.0^{28,36}.0^{29,34}.0^{21,40}]tetraconta-7(12),8,10,29,31,33,36-heptaene-37-carboxylate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.5169559036869424

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.563208024354001

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13331330678734

> <JCHEM_PKA_STRONGEST_BASIC>
10.384392357817157

> <JCHEM_POLAR_SURFACE_AREA>
98.83000000000001

> <JCHEM_REFRACTIVITY>
185.76049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1^{13,16}.0^{1,25}.0^{3,24}.0^{5,13}.0^{5,23}.0^{7,12}.0^{18,20}.0^{28,36}.0^{29,34}.0^{21,40}]tetraconta-7(12),8,10,29,31,33,36-heptaene-37-carboxylate

> <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      18.461  -3.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.602  -2.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.278  -1.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.812  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.670  -1.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.995  -3.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.217  -1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.571   0.458   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.384   1.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.866   0.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.417  -0.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.788  -0.872   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.057   0.644   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      12.204  -2.268   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.404  -3.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.868  -2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.696  -2.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.875  -1.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.874  -0.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.383  -1.753   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.279  -3.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.708  -3.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.926  -5.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.715  -6.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.285  -5.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.068  -4.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.551  -3.976   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.831  -5.337   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.074  -6.715   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.292  -8.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.721  -8.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.932  -7.863   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.150  -9.388   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.789  -3.382   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.210  -1.901   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.749  -1.843   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.138  -0.795   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.645  -1.171   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.224  -2.652   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.296  -3.758   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.144  -6.912   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.361  -8.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.055  -0.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.774   1.291   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.678   3.046   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.134   3.548   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.515   4.056   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.809   5.568   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      17.140   0.625   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12   16                                             
CONECT    8    7    9   49                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14   19                                             
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19   20   43                                             
CONECT   19   18   11                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   26   36                                             
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32   41                                             
CONECT   25   24   26   29                                                  
CONECT   26   25   21   27   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   24   33                                                  
CONECT   33   32   31                                                       
CONECT   34   26   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   21                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34                                                       
CONECT   41   24   42                                                       
CONECT   42   41                                                            
CONECT   43   18   44                                                       
CONECT   44   43                                                            
CONECT   45    9   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49    8    4                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  120    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1,.0,.0,.0,.0,.0,.0,.0,.0,.0,]tetraconta-7,9,11,29,31,33,36-heptaene-37-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₆N₄O₅

Average Mass

662.8310 Da

Monoisotopic Mass

662.34682 Da

IUPAC Name

methyl (1S,3S,5R,13R,18R,20S,21R,23S,24S,28R,39R,40S)-3,21-diethyl-39-hydroxy-4,19-dioxa-6,16,25,35-tetraazadodecacyclo[26.10.1.1^{13,16}.0^{1,25}.0^{3,24}.0^{5,13}.0^{5,23}.0^{7,12}.0^{18,20}.0^{28,36}.0^{29,34}.0^{21,40}]tetraconta-7(12),8,10,29,31,33,36-heptaene-37-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@]12C[C@]34CC(C(=O)OC)=C5NC6=CC=CC=C6[C@@]5(CCN3[C@H]1[C@@H]1C[C@@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@]6([C@H]35)C3=C(N[C@@]16O2)C=CC=C3)[C@H]4O

InChI Identifier

InChI=1S/C40H46N4O5/c1-4-35-19-25-30-37(5-2,49-40(25)39(24-11-7-9-13-27(24)42-40)15-16-43(33(35)39)20-28-31(35)48-28)21-36-18-22(32(45)47-3)29-38(34(36)46,14-17-44(30)36)23-10-6-8-12-26(23)41-29/h6-13,25,28,30-31,33-34,41-42,46H,4-5,14-21H2,1-3H3/t25-,28+,30-,31+,33-,34-,35-,36-,37-,38+,39+,40+/m0/s1

InChI Key

GWZISSWNXUYCSI-WZGQPEAWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tabernaemontana pandacaqui Poir.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Quinolidine
Indolizidine
Dihydroindole
Indole or derivatives
Aralkylamine
Secondary aliphatic/aromatic amine
Epoxypiperidine
Para-oxazepine
Benzenoid
N-alkylpyrrolidine
Piperidine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Ether
Oxirane
Enamine
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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
logP	4.04	ALOGPS
logP	3.52	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	185.76 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	12	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

162993034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ervafolidine (NP0068010)

MOL for NP0068010 (Ervafolidine)

3D MOL for NP0068010 (Ervafolidine)

3D SDF for NP0068010 (Ervafolidine)

3D-SDF for NP0068010 (Ervafolidine)

PDB for NP0068010 (Ervafolidine)

3D PDB for NP0068010 (Ervafolidine)

SMILES for NP0068010 (Ervafolidine)

INCHI for NP0068010 (Ervafolidine)

Structure for NP0068010 (Ervafolidine)

3D Structure for NP0068010 (Ervafolidine)