NP-MRD: Showing NP-Card for 2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal (NP0249039)

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Record Information

Version

2.0

Created at

2022-09-07 11:29:35 UTC

Updated at

2022-09-07 11:29:35 UTC

NP-MRD ID

NP0249039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal

Description

2-[4-Hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal is found in Iris spuria. 2-[4-Hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521082D          

 58 60  0  0  0  0            999 V2000
    3.7280   -4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -5.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -5.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -6.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -7.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -8.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -9.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -8.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -8.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -9.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -7.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -7.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -4.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -6.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -6.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -7.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -7.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   -7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -8.2163    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 18 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -5.9160    2.3165    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    1.4607    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2039    1.7655   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.7161   -0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1902   -0.0996    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.4246    0.0114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6982   -1.7889    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -2.9112   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7534   -2.6465   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9549   -1.9992   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -3.8163   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3040   -5.1427   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -3.7749    0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4293   -2.3602    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5769   -2.2232    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.4804   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    2.4517   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.3206    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7710    1.3686   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7202    0.2079   -1.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3348    1.0686   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    0.6786    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    1.5672    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7884   -1.6147   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4820    1.0701    1.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1321    2.4175    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2584    1.7453    3.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7731   -1.2933    3.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.2085   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.9990   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.4833   -2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -3.4195   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766   -4.0864   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.7302    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.6473   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.7503   -1.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9281    0.5535   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    2.4723    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.3725   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.1280   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6042   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618   -3.4815    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -2.0334   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -3.6552   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858   -2.6312   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -3.5474   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -5.7550   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -4.2840   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -3.8280    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5885    2.3882   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    1.3375   -3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.4409   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    2.1605   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.9819    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    0.9592   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0249039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(=O)C(C)(C)O)=CCC(OC1OC(CO)C(O)C(O)C1O)C(C)=CCCC1(C)C(CCCOC2OC(CO)C(O)C(O)C2O)C(CCC1(C)O)=C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O16/c1-23(13-15-31(46)40(4,5)53)12-14-28(56-39-37(52)35(50)33(48)30(22-45)58-39)24(2)10-8-17-41(6)27(26(25(3)20-43)16-18-42(41,7)54)11-9-19-55-38-36(51)34(49)32(47)29(21-44)57-38/h10,12,20,27-30,32-39,44-45,47-54H,8-9,11,13-19,21-22H2,1-7H3

> <INCHI_KEY>
MULHNQJKMHOLAZ-UHFFFAOYSA-N

> <FORMULA>
C42H70O16

> <MOLECULAR_WEIGHT>
831.006

> <EXACT_MASS>
830.466386174

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.88998956918911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.2759168773333346

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.410289249196854

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900430125173518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239407

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
212.8113000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.959  -9.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.969 -10.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.452 -10.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.463 -11.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.946 -11.036   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.956 -12.216   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.483 -13.663   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.999 -13.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.526 -15.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.043 -15.645   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.569 -17.092   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.536 -16.557   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.063 -18.004   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.020 -16.290   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.030 -17.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.493 -14.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.024 -14.575   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.419  -9.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.097  -9.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.624  -7.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.141  -7.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.151  -5.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.724  -8.290   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.278  -8.290   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.409  -8.409   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.496 -11.838   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.012 -12.106   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.539 -13.553   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.549 -14.733   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.056 -13.820   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.572 -14.088   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.323 -12.304   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.788 -15.337   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   47                                             
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   24   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   22   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   18                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₆

Average Mass

831.0060 Da

Monoisotopic Mass

830.46639 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)C(C)(C)O)=CCC(OC1OC(CO)C(O)C(O)C1O)C(C)=CCCC1(C)C(CCCOC2OC(CO)C(O)C(O)C2O)C(CCC1(C)O)=C(C)C=O

InChI Identifier

InChI=1S/C42H70O16/c1-23(13-15-31(46)40(4,5)53)12-14-28(56-39-37(52)35(50)33(48)30(22-45)58-39)24(2)10-8-17-41(6)27(26(25(3)20-43)16-18-42(41,7)54)11-9-19-55-38-36(51)34(49)32(47)29(21-44)57-38/h10,12,20,27-30,32-39,44-45,47-54H,8-9,11,13-19,21-22H2,1-7H3

InChI Key

MULHNQJKMHOLAZ-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
Iris spuria	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
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Acyloin
Monosaccharide
Fatty acyl
Oxane
Tertiary alcohol
Alpha,beta-unsaturated aldehyde
Alpha-hydroxy ketone
Cyclic alcohol
Enal
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Aldehyde
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.03	ALOGPS
logP	0.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	212.81 m³·mol⁻¹	ChemAxon
Polarizability	89.89 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal (NP0249039)

MOL for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

3D MOL for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

3D SDF for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

3D-SDF for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

PDB for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

3D PDB for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

SMILES for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

INCHI for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

Structure for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)

3D Structure for NP0249039 (2-[4-hydroxy-3-(12-hydroxy-4,8,12-trimethyl-11-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-3,7-dien-1-yl)-3,4-dimethyl-2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)cyclohexylidene]propanal)