NP-MRD: Showing NP-Card for Alatamine (NP0059569)

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Record Information

Version

2.0

Created at

2022-04-28 04:47:59 UTC

Updated at

2022-04-28 04:47:59 UTC

NP-MRD ID

NP0059569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alatamine

Description

(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Alatamine is found in Euonymus alatus and Maytenus chiapensis. Based on a literature review very few articles have been published on (1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206482D          

 60 65  0  0  1  0            999 V2000
    5.9578    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    1.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -0.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2219    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1465    0.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5842    0.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7421    1.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5901    1.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2841    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    3.3595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8035    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    3.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    4.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    4.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3449    2.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886    2.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    3.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1353    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6036    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0299   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -0.5660    0.0000 O   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
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 17 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
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 16 41  1  1  0  0  0
 41 42  1  0  0  0  0
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 43 45  1  0  0  0  0
 15 46  1  1  0  0  0
 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 14 50  1  6  0  0  0
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 54 55  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
  9 59  1  6  0  0  0
  9 60  1  1  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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   -0.3535   -5.7766   -3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -3.6810    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6575   -4.1245    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6213   -0.5098   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6723   -0.6705   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
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 56100  1  0
 56101  1  0
 59102  1  0
 59103  1  0
 59104  1  0
 60105  1  0
M  END


  Mrv1652304282206482D          

 60 65  0  0  1  0            999 V2000
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    0.1353    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5880    2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8850    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -0.5660    0.0000 O   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
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 17 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 16 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 15 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 14 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
  9 59  1  6  0  0  0
  9 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0059569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=C(C=CC=N4)C(=O)OC[C@@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29-,30+,31-,32-,33+,37+,38+,39+,40-,41+/m0/s1

> <INCHI_KEY>
WLMGYTNCKLQIDI-JVQDRUHTSA-N

> <FORMULA>
C41H45NO18

> <MOLECULAR_WEIGHT>
839.8

> <EXACT_MASS>
839.263663613

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.38237388593834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl benzoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.8888971786666645

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371439510741755

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.640760592264215

> <JCHEM_PKA_STRONGEST_BASIC>
2.7148634186086325

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
195.33019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-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      11.121   5.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.512   3.676   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.997   3.269   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.092   4.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.701   5.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.216   6.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.469   2.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.532   0.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.367  -0.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.881   0.382   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.015   1.865   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.475  -0.278   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.502   0.968   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.007   0.590   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.957   1.744   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.252   3.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   3.716   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.130   4.696   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.657   6.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.100   6.946   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.643   6.913   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.936   6.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.591   7.570   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.434   7.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.058   6.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.377   5.002   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.965   5.095   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.773   6.926   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.065   6.718   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.236   8.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.429   5.918   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.881   7.663   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.035   4.361   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.253   4.927   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.350   5.657   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.964   5.351   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.265   6.981   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.840   2.501   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.727   3.838   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.252   3.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.580   2.339   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.321   0.950   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.312   0.477   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.744   1.127   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.454  -0.654   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.368   1.079   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.439  -0.464   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.340  -1.724   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.653  -1.695   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.586  -1.023   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.651  -2.687   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.976  -3.578   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.452  -3.798   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.064  -5.212   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.145  -6.448   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.616  -6.270   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.004  -4.857   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.922  -3.621   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.152  -1.645   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.673  -1.057   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   59   60                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17   33   41                                             
CONECT   17   16   18   26   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   24   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    1   23                                                  
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   19   26   31                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   17   13   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   16   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   15   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   14   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59    9                                                            
CONECT   60    9                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-Tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl benzoic acid	Generator

Chemical Formula

C₄₁H₄₅NO₁₈

Average Mass

839.8000 Da

Monoisotopic Mass

839.26366 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=C(C=CC=N4)C(=O)OC[C@@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@]3(C)O

InChI Identifier

InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29-,30+,31-,32-,33+,37+,38+,39+,40-,41+/m0/s1

InChI Key

WLMGYTNCKLQIDI-JVQDRUHTSA-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
Euonymus alatus	Plant	KNApSAcK
Maytenus chiapensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Agarofuran
Benzoate ester
Pyridine carboxylic acid
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Oxepane
Benzenoid
Pyridine
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.88	ALOGPS
logP	0.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.64	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.33 m³·mol⁻¹	ChemAxon
Polarizability	81.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

162848008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alatamine (NP0059569)

MOL for NP0059569 (Alatamine)

3D MOL for NP0059569 (Alatamine)

3D SDF for NP0059569 (Alatamine)

3D-SDF for NP0059569 (Alatamine)

PDB for NP0059569 (Alatamine)

3D PDB for NP0059569 (Alatamine)

SMILES for NP0059569 (Alatamine)

INCHI for NP0059569 (Alatamine)

Structure for NP0059569 (Alatamine)

3D Structure for NP0059569 (Alatamine)