NP-MRD: Showing NP-Card for 24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate (NP0150778)

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Record Information

Version

2.0

Created at

2022-09-02 06:59:23 UTC

Updated at

2022-09-02 06:59:23 UTC

NP-MRD ID

NP0150778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate

Description

AC1L78QT belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate is found in Lissoclinum patella. AC1L78QT is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514222D          

 64 66  0  0  0  0            999 V2000
    1.4352   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -5.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -5.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -4.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -5.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -5.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -6.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020   -5.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190   -5.7510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -6.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037   -6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -7.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886   -6.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916   -7.4963    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 34 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 51 48  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  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  1  0  0  0  0
 58 59  2  0  0  0  0
 55 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

141143  0  0  0  0  0  0  0  0999 V2000
   -2.7871   -3.2487   -3.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -3.9072   -2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -3.2069   -1.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6537   -3.9833   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -5.2957   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -3.5960   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -2.3877    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -1.1498   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.4912   -1.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2535   -1.3752   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.7175   -1.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2920    0.4115   -1.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7384    0.6102   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.4402   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.8783   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.3374   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -2.7498   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.5653   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -1.2089   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -1.8627   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -2.4931   -0.1310 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -1.8912    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418   -2.0900    2.7047 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7767   -2.6275    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   -0.8411    3.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2093   -1.9721    3.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3012   -1.8871    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926   -1.2423    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.0522    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    2.2018    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    2.8464    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.9142    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1787    3.5115    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    3.8826    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    4.9685   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    5.1489    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    5.9765   -1.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2006    7.2325   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    5.3888   -2.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6270    6.3178   -3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    4.1398   -2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.9697    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1935   -3.0607    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934   -3.7877    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8785   -5.0296    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -4.1571   -0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3462   -5.2149   -0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -2.9520   -0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5271   -1.8336   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -3.8775   -4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.2778   -3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -3.1581   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -2.2470   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9949   -1.5890   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8322   -3.3233   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151514222D          

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M  END
> <DATABASE_ID>
NP0150778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)C(C)CC=CC(CO)C(=O)C(C)C(O)CC(C)CCC(C)(OC(=O)C(C)C(C)O)C(=O)OC(C(C)C=CC=C1C)C(C)(O)C=C(C)CC1=CSC(=N1)C1(C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3

> <INCHI_KEY>
APISCUCTJAAPNB-UHFFFAOYSA-N

> <FORMULA>
C49H77NO13S

> <MOLECULAR_WEIGHT>
920.21

> <EXACT_MASS>
919.511562717

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.38194963256753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-(4-{[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]methyl}-2-hydroxypent-3-en-2-yl)-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.831800899666669

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.059276805023206

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38205332323778

> <JCHEM_PKA_STRONGEST_BASIC>
1.2650207012869372

> <JCHEM_POLAR_SURFACE_AREA>
225.69999999999996

> <JCHEM_REFRACTIVITY>
248.3451000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-(4-{[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]methyl}-2-hydroxypent-3-en-2-yl)-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       2.679 -12.330   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.689 -11.150   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.216  -9.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.699  -9.970   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.173 -11.418   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.291  -8.791   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.807  -9.058   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.236  -7.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.754  -6.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.753  -7.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.279  -5.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.796  -5.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.323  -3.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.333  -2.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.816  -3.002   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.839  -3.647   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.829  -4.827   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.366  -2.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.376  -1.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.883  -1.933   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.873  -3.112   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.409  -0.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.926  -0.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.453   1.229   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.916  -1.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.389  -2.845   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.379  -4.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.369  -2.845   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.713  -4.795   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.046  -4.025   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.046  -2.485   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.380  -4.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.380  -6.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.714  -4.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.714  -2.485   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.047  -4.795   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.852  -5.472   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.842  -6.651   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -5.739   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.809  -7.186   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.292  -7.454   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.303  -6.274   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.766  -8.901   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.249  -9.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.722 -10.615   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.206 -10.883   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.630 -12.363   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.799  -8.366   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.619  -9.356   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.979  -7.376   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.789  -9.546   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.262 -10.993   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.746 -11.260   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.252 -12.172   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.769 -11.905   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.444 -10.521   0.000  0.00  0.00           C+0
HETATM   57  S   UNK     0      14.969 -10.735   0.000  0.00  0.00           S+0
HETATM   58  C   UNK     0      15.236 -12.252   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      13.876 -12.975   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      16.620 -12.927   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.196 -14.407   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      17.525 -11.681   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.152 -13.088   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.398 -13.993   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   37                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
CONECT   48   40   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   55                                                       
CONECT   60   58   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   60   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
24-(4-{[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]methyl}-2-hydroxypent-3-en-2-yl)-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₄₉H₇₇NO₁₃S

Average Mass

920.2100 Da

Monoisotopic Mass

919.51156 Da

IUPAC Name

24-(4-{[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]methyl}-2-hydroxypent-3-en-2-yl)-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)C(C)CC=CC(CO)C(=O)C(C)C(O)CC(C)CCC(C)(OC(=O)C(C)C(C)O)C(=O)OC(C(C)C=CC=C1C)C(C)(O)C=C(C)CC1=CSC(=N1)C1(C)OC1C

InChI Identifier

InChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3

InChI Key

APISCUCTJAAPNB-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
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Macrolide
2,4-disubstituted 1,3-thiazole
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Azole
Thiazole
Tertiary alcohol
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	5.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	1.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	248.35 m³·mol⁻¹	ChemAxon
Polarizability	101.38 Å³	ChemAxon
Number of Rings	3	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

356587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate (NP0150778)

MOL for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

3D MOL for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

3D SDF for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

3D-SDF for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

PDB for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

3D PDB for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

SMILES for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

INCHI for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

Structure for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)

3D Structure for NP0150778 (24-{5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl}-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl 3-hydroxy-2-methylbutanoate)