NP-MRD: Showing NP-Card for 3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate (NP0275470)

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Record Information

Version

2.0

Created at

2022-09-08 23:13:21 UTC

Updated at

2022-09-08 23:13:21 UTC

NP-MRD ID

NP0275470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate

Description

Iristectorene G belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate is found in Iris tectorum. Based on a literature review very few articles have been published on Iristectorene G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092201132D          

 53 53  0  0  1  0            999 V2000
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8151  -13.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -13.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6754  -14.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008  -14.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380  -15.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5997  -15.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124  -16.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4242  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8115  -14.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614  -16.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859  -16.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1230  -17.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357  -17.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -17.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3847  -17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2092  -17.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6464  -18.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709  -18.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2591  -19.1232    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
  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
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

137137  0  0  0  0  0  0  0  0999 V2000
   17.8074   -0.4026    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0804    0.3015    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    1.2072    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0140    0.3319    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8663    1.1982   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9416    0.2820   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7797    1.0544   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805    1.7456   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4596    0.7919    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   -0.2828   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1484   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.9537    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540    1.3040   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    2.0944    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    2.4047   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    1.1167   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.4582   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.1748   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -0.1375   -3.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.7056   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -1.9424   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.7093    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -2.1851    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.9880    0.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1507   -3.3066    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -4.2849    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -4.2352    2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -5.5621    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -6.5283    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -3.5159   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.3441   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -0.9803   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0746   -0.3328   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.1993   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -0.8305    0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1005    0.3239    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.1641    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -0.9149    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.5985    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679   -1.3468    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0309   -0.3250    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404   -2.1173    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4552   -2.7970    1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606   -1.2978   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1819   -0.2898    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0600    1.0187   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0458    1.4475   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9047    2.0208    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6888    2.7793   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5561    3.7919    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8611    3.7351   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4939    2.6760   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7075    4.7875    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8950   -0.3502    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4479    1.9730    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4626    1.6535    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4769   -0.1329   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4017    1.6872    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1662    2.3584   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    2.4747   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    0.3272    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714    1.3968    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -0.8833    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   -1.0336   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.6522   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143   -0.7901   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    0.3644    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    1.8921    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    1.8491   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.3215   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2042    2.9948   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    3.0681    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.4611    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    0.6034   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9392   -2.4687   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -1.7239   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7469   -3.2889    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -4.7562    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2423   -5.6524   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -3.9061   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5570   -2.3666   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.3539   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -1.0622   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    0.2155   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092201132D          

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  1  2  1  0  0  0  0
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 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)C(O)C\C=C(/C)CCC=C(C)C)=C(/C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H84O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-46(51)53-37-26-30-44-43(42(6)38-49)34-36-48(8,52)47(44,7)35-25-29-41(5)45(50)33-32-40(4)28-24-27-39(2)3/h27,29,32,38,44-45,50,52H,9-26,28,30-31,33-37H2,1-8H3/b40-32+,41-29+,43-42+/t44-,45?,47+,48+/m1/s1

> <INCHI_KEY>
JELCKWIUSSGOOT-IAYTXOLSSA-N

> <FORMULA>
C48H84O5

> <MOLECULAR_WEIGHT>
741.195

> <EXACT_MASS>
740.631875805

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.72594653244171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2S,3S,6E)-3-hydroxy-2-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate

> <JCHEM_LOGP>
13.204690506000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.18181722852016

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25246013468255313

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
229.25280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,3S,6E)-3-hydroxy-2-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336 -26.950   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.188 -24.373   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.198 -26.087   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.061 -26.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.615 -26.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.431 -28.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.970 -28.022   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.786 -29.328   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.063 -30.688   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.325 -29.274   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.048 -27.914   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.141 -30.580   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.680 -30.526   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.496 -31.832   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.773 -33.192   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.035 -31.779   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.851 -33.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.391 -33.031   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.207 -34.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.746 -34.283   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.484 -35.697   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   24   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₄O₅

Average Mass

741.1950 Da

Monoisotopic Mass

740.63188 Da

IUPAC Name

3-[(1R,2S,3S,6E)-3-hydroxy-2-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate

Traditional Name

3-[(1R,2S,3S,6E)-3-hydroxy-2-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)C(O)C\C=C(/C)CCC=C(C)C)=C(/C)C=O

InChI Identifier

InChI=1S/C48H84O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-46(51)53-37-26-30-44-43(42(6)38-49)34-36-48(8,52)47(44,7)35-25-29-41(5)45(50)33-32-40(4)28-24-27-39(2)3/h27,29,32,38,44-45,50,52H,9-26,28,30-31,33-37H2,1-8H3/b40-32+,41-29+,43-42+/t44-,45?,47+,48+/m1/s1

InChI Key

JELCKWIUSSGOOT-IAYTXOLSSA-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 tectorum	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
Fatty alcohol
Fatty acid ester
Fatty acyl
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	13.2	ChemAxon
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	229.25 m³·mol⁻¹	ChemAxon
Polarizability	96.73 Å³	ChemAxon
Number of Rings	1	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

101663362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate (NP0275470)

MOL for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

3D MOL for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

3D SDF for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

3D-SDF for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

PDB for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

3D PDB for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

SMILES for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

INCHI for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

Structure for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)

3D Structure for NP0275470 (3-[(1r,2s,3s,6e)-3-hydroxy-2-[(3e,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl octadecanoate)