NP-MRD: Showing NP-Card for 1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone (NP0228895)

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Record Information

Version

2.0

Created at

2022-09-06 08:43:51 UTC

Updated at

2022-09-06 08:43:51 UTC

NP-MRD ID

NP0228895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone

Description

1,3,6,18,29-Pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]Heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone is found in Aspergillus flavipes. Based on a literature review very few articles have been published on 1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]Heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210432D          

 55 65  0  0  0  0            999 V2000
   12.0713    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6235    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3022    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9582   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4331   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7362   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6666   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8513    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7732    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    2.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1696    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908    1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0536    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    1.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994   -0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  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
 41 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
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  2 55  1  0  0  0  0
M  END

     RDKit          3D

104114  0  0  0  0  0  0  0  0999 V2000
    5.9853    2.0967    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.6833    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.4005    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    2.0040    1.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8026    2.6170   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    3.6218   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    3.9554   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    4.5515    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    4.0188    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    3.3765    0.7130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8599    3.1895    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    2.0316    0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9736    1.7738   -0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.8256   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7131    1.3779    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.3207    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0839    0.0548    1.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894   -1.1846    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -1.2109    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211    0.0412    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9233   -0.1116    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.8006    2.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0952   -0.0759    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.4668    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6081    0.1455   -1.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5902    1.0294   -1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -1.1543   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4266   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -1.0640    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584   -0.9484    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -1.1417    1.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1441   -0.7375    2.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0967    2.2474    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.3288    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -2.1146    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52102  1  0
 52103  1  0
 48101  1  0
M  END


  Mrv1652309062210432D          

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    9.1413    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9908    1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8970   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7012    1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0536    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
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 34 49  1  0  0  0  0
 49 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  2  0  0  0  0
 24 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C1OC2(O)C45C6OC(C(C16)C3=O)C41C(C)C(=O)C2(O)C2(C)C3=COCC13C(=O)C5(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H49NO12/c1-15(2)10-21-26-18(5)17(4)12-20-11-16(3)8-9-22(44)27-24-25(29(46)37(20,26)34(49)43-21)30-38-19(6)28(45)41(51)35(7)23-13-53-14-36(23,38)33(48)39(50,32(35)47)40(38,31(24)54-30)42(41,52)55-27/h11-13,15,18-22,24-27,30-31,44,50-52H,8-10,14H2,1-7H3,(H,43,49)

> <INCHI_KEY>
XRWZEKHWGQZZIW-UHFFFAOYSA-N

> <FORMULA>
C42H49NO12

> <MOLECULAR_WEIGHT>
759.849

> <EXACT_MASS>
759.325476022

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.26258224459255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0^{2,23}.0^{2,26}.0^{3,29}.0^{5,22}.0^{11,19}.0^{15,19}.0^{21,25}.0^{26,35}.0^{31,35}]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone

> <JCHEM_LOGP>
1.095948235207354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.018196810835816

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3538930676096705

> <JCHEM_PKA_STRONGEST_BASIC>
5.097512781575596

> <JCHEM_POLAR_SURFACE_AREA>
209.48

> <JCHEM_REFRACTIVITY>
191.82649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0^{2,23}.0^{2,26}.0^{3,29}.0^{5,22}.0^{11,19}.0^{15,19}.0^{21,25}.0^{26,35}.0^{31,35}]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      22.533   6.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.260   5.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.697   3.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.367   2.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.935   2.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.831   1.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.364   1.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.189  -0.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.075  -1.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.625  -0.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.908  -1.666   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.612  -3.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.778  -4.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.482  -5.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.239  -4.256   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      20.389  -1.442   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.256   0.068   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.869   0.737   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.578   0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.949   1.438   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.925   2.978   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.296   0.876   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.377   1.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.512   3.478   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.480   4.799   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.001   4.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.709   4.973   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.695   3.290   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.064   3.996   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.117   1.909   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.649   2.058   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.111   0.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.608  -1.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.962   0.822   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.949   0.483   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.109   1.946   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.900   2.785   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.002   2.349   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.767   1.926   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.331   1.370   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.476   3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.972   3.560   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.557   3.638   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.180   5.131   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.904   2.367   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.377   2.058   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.179   0.526   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.541  -0.223   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.748   0.853   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.695   0.178   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.372  -1.205   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.780   4.333   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.194   3.725   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.521   5.885   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.029   6.254   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    4   10   20                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   43                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38   49                                             
CONECT   35   34   22   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   23   38                                                  
CONECT   38   37   26   34   39                                             
CONECT   39   38   40   41   50                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   28   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   34   50                                             
CONECT   50   49   39   51                                                  
CONECT   51   50                                                            
CONECT   52   24   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54    2                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₉NO₁₂

Average Mass

759.8490 Da

Monoisotopic Mass

759.32548 Da

IUPAC Name

1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0^{2,23}.0^{2,26}.0^{3,29}.0^{5,22}.0^{11,19}.0^{15,19}.0^{21,25}.0^{26,35}.0^{31,35}]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C1OC2(O)C45C6OC(C(C16)C3=O)C41C(C)C(=O)C2(O)C2(C)C3=COCC13C(=O)C5(O)C2=O

InChI Identifier

InChI=1S/C42H49NO12/c1-15(2)10-21-26-18(5)17(4)12-20-11-16(3)8-9-22(44)27-24-25(29(46)37(20,26)34(49)43-21)30-38-19(6)28(45)41(51)35(7)23-13-53-14-36(23,38)33(48)39(50,32(35)47)40(38,31(24)54-30)42(41,52)55-27/h11-13,15,18-22,24-27,30-31,44,50-52H,8-10,14H2,1-7H3,(H,43,49)

InChI Key

XRWZEKHWGQZZIW-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
Aspergillus flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Prostaglandin skeleton
Aspochalasin skeleton
Eicosanoid
Cytochalasan
Isoindolone
Alkaloid or derivatives
Isoindole or derivatives
Isoindoline
Fatty acyl
2-pyrrolidone
Pyrrolidone
Oxane
Tetrahydrofuran
Tertiary alcohol
Pyrrolidine
Dihydrofuran
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Hemiacetal
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
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
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.1	ChemAxon
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	191.83 m³·mol⁻¹	ChemAxon
Polarizability	77.26 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	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

162814691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone (NP0228895)

MOL for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

3D MOL for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

3D SDF for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

3D-SDF for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

PDB for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

3D PDB for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

SMILES for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

INCHI for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

Structure for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)

3D Structure for NP0228895 (1,3,6,18,29-pentahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.0²,²³.0²,²⁶.0³,²⁹.0⁵,²².0¹¹,¹⁹.0¹⁵,¹⁹.0²¹,²⁵.0²⁶,³⁵.0³¹,³⁵]heptatriaconta-9,12,17,31-tetraene-20,28,36,37-tetrone)