NP-MRD: Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0317142)

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Record Information

Version

2.0

Created at

2022-09-11 16:49:16 UTC

Updated at

2022-09-11 16:49:16 UTC

NP-MRD ID

NP0317142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

Description

2-[({3-Benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is found in Planktothrix rubescens. 2-[({3-Benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509222D          

 61 64  0  0  0  0            999 V2000
   -1.8001    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    1.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -4.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -2.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -2.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -4.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -1.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    2.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    3.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
  8 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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
    2.1879    3.3545   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    3.4539   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    4.1396   -2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    2.0398   -1.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1111    1.3794   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.4807    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.6279    1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.6212   -0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9356   -0.9036    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.0156   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -0.8716   -1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -1.2891    0.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -1.4405    0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5562   -0.2564    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -0.3639    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664   -0.9471    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -1.0877    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6021   -0.6501   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9153   -0.7997   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570   -0.0687   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.0797   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -2.7415    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -3.5279    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5267   -5.5427    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -6.8585    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -7.3150    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -6.4578    2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -5.1411    2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.9919    1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -0.4217    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    0.1999    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998   -0.3997   -1.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1699   -1.1300   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183    0.9755   -1.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.5125   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5285    7.3062    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    6.0094   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.5271   -2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0023   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    2.4857   -3.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    3.1024    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.5185   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    4.3232   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    4.1144   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    4.5963   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    5.0001   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    3.4630   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8153    1.5342    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.4197   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -1.0297    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9195   -1.5469    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1602   -2.5180   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509222D          

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M  END
> <DATABASE_ID>
NP0317142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC1=O)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)

> <INCHI_KEY>
JWVKNHDSRADFFA-UHFFFAOYSA-N

> <FORMULA>
C44H57N7O10

> <MOLECULAR_WEIGHT>
843.979

> <EXACT_MASS>
843.416691063

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.64641799825377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.858817422333334

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203092887549984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622114687265009

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
255.59999999999997

> <JCHEM_REFRACTIVITY>
223.70700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.360   0.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.262   1.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.647   2.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.778   0.781   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.892   2.316   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.534   2.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.900   4.395   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.529   1.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.187   1.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.770  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.296  -0.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.879  -1.635   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.405  -1.842   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.988  -3.268   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.514  -3.476   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.045  -4.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.628  -5.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.154  -6.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.097  -4.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.623  -5.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.206  -6.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.263  -7.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.737  -7.544   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.519  -4.277   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.576  -5.495   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.159  -6.920   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.050  -5.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.107  -6.505   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.467  -3.862   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.410  -2.644   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.941  -3.654   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.002  -4.872   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.358  -2.229   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.585  -3.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.111  -3.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.054  -4.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.471  -5.881   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.414  -7.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.939  -6.891   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.882  -8.109   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.522  -5.466   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.580  -4.248   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.168  -2.021   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.751  -0.595   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.281  -0.421   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       2.299   3.057   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.839   3.057   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.609   1.724   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       4.609   4.391   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.149   4.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.919   5.725   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.459   5.725   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.229   7.058   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.769   7.058   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.539   5.725   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.079   5.725   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.769   4.391   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.229   4.391   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.919   3.057   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.459   3.057   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.149   1.724   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   33   44                                                       
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
CONECT   46    8   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   50   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Value	Source
2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₄H₅₇N₇O₁₀

Average Mass

843.9790 Da

Monoisotopic Mass

843.41669 Da

IUPAC Name

2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC1=O)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)

InChI Key

JWVKNHDSRADFFA-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

Species Name	Source	Reference
Planktothrix rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Santalane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.09	ALOGPS
logP	2.86	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	223.71 m³·mol⁻¹	ChemAxon
Polarizability	88.65 Å³	ChemAxon
Number of Rings	4	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

85137853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0317142)

MOL for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0317142 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid)