NP-MRD: Showing NP-Card for (1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione (NP0191289)

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Record Information

Version

2.0

Created at

2022-09-04 08:11:30 UTC

Updated at

2022-09-04 08:11:30 UTC

NP-MRD ID

NP0191289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione

Description

(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]Henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]Heptadeca-10,12-diene-5,15-dione belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. (1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione is found in Salvia wagneriana. Based on a literature review very few articles have been published on (1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]Henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]Heptadeca-10,12-diene-5,15-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210112D          

 49 59  0  0  1  0            999 V2000
    5.5839   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215   -5.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5229   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -4.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2671   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6725   -3.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8545   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -3.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0491   -1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7077    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6151   -1.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2438   -6.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8889   -4.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 10 15  1  0  0  0  0
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 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 33 32  1  6  0  0  0
  7 33  1  0  0  0  0
 10 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  6  0  0  0
 40 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  2 49  1  0  0  0  0
 40 49  1  0  0  0  0
M  END

     RDKit          3D

 91101  0  0  0  0  0  0  0  0999 V2000
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    2.8682    0.7668    2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    1.1341    0.9726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1418    1.6894    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3202    3.1281   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    4.4491   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    5.1813   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0722   -1.3779    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7535   -0.4534   -4.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0
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  3  2  1  0
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  2 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  1
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 43 45  1  0
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 10 15  1  0
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 34  4  1  0
 49  2  1  0
 45 40  1  0
 49 40  1  0
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 16 61  1  0
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 14 59  1  0
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  9 58  1  1
  7 57  1  6
  6 56  1  0
  4 55  1  6
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 37 81  1  1
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
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 33 80  1  1
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 31 78  1  0
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 29 76  1  0
 27 72  1  0
 27 73  1  0
 21 68  1  1
 26 71  1  0
 24 70  1  0
 23 69  1  0
M  END


  Mrv1652309042210112D          

 49 59  0  0  1  0            999 V2000
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    5.6215   -5.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0489   -5.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7439   -4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -4.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2671   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -3.9013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6725   -3.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8545   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -3.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -2.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5472   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487   -0.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1715   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -0.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834   -0.9720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4643   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1387   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4400   -1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6151   -1.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9538   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -2.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4921   -3.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186   -3.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001   -3.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0865   -6.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -6.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -7.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -6.1353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9642   -6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -6.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -5.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0595   -6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -6.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -5.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -5.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -4.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4239   -4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -4.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 10 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  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 33 32  1  6  0  0  0
  7 33  1  0  0  0  0
 10 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  6  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  2 49  1  0  0  0  0
 40 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@@]34COC(=O)[C@@]33[C@@H]5O[C@@H](C=C5[C@H]5C[C@@]6(C)[C@H](CC[C@@]78COC(=O)[C@@H]7C=CC=C68)C(=O)O5)[C@H]3C=C[C@@H]4[C@@]1(C)C[C@H](O2)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1

> <INCHI_KEY>
XBEKEEHRCHYJLE-KUIBVCACSA-N

> <FORMULA>
C40H42O9

> <MOLECULAR_WEIGHT>
666.767

> <EXACT_MASS>
666.282882932

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.34079559524518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0^{2,6}.0^{2,17}.0^{6,14}.0^{9,13}]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0^{1,14}.0^{4,9}]heptadeca-10,12-diene-5,15-dione

> <JCHEM_LOGP>
3.6117667276666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8504332701362114

> <JCHEM_POLAR_SURFACE_AREA>
110.50000000000003

> <JCHEM_REFRACTIVITY>
176.9

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0^{2,6}.0^{2,17}.0^{6,14}.0^{9,13}]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0^{1,14}.0^{4,9}]heptadeca-10,12-diene-5,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.423  -8.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.493  -9.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.791  -9.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.158  -9.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.455  -8.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.909  -9.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.532  -8.114   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.432  -6.671   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.599  -7.283   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.189  -5.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.662  -5.374   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.504  -6.389   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.404  -3.898   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.811  -3.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.101  -4.369   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.892  -2.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.821  -1.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.318  -1.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.987  -0.347   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.550  -0.927   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.809  -1.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.267  -1.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.721   0.154   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.261   0.177   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.758  -1.281   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.526  -2.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.355  -3.286   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.815  -3.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.447  -4.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.751  -4.475   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.585  -5.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.888  -7.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.360  -6.989   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.228 -11.331   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.931 -12.161   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.001 -13.699   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.564 -11.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.266 -12.283   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.196 -11.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.829 -10.036   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.578 -11.555   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.055 -11.786   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.365 -10.409   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.846 -10.158   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.461  -9.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.391  -7.789   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.688  -6.959   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.056  -7.667   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.126  -9.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37   49                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   15   33                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   28                                                       
CONECT   28   27   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   10                                                  
CONECT   34    4   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45   49                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    2   40                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₉

Average Mass

666.7670 Da

Monoisotopic Mass

666.28288 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@@]34COC(=O)[C@@]33[C@@H]5O[C@@H](C=C5[C@H]5C[C@@]6(C)[C@H](CC[C@@]78COC(=O)[C@@H]7C=CC=C68)C(=O)O5)[C@H]3C=C[C@@H]4[C@@]1(C)C[C@H](O2)C1=COC=C1

InChI Identifier

InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1

InChI Key

XBEKEEHRCHYJLE-KUIBVCACSA-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
Salvia wagneriana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
Naphthopyran
Naphthofuran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Gamma butyrolactone
Heteroaromatic compound
Dihydrofuran
Tetrahydrofuran
Furan
Carboxylic acid ester
Lactone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

163056956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

3D MOL for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

3D SDF for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

3D-SDF for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

PDB for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

3D PDB for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

SMILES for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)

INCHI for NP0191289 ((1r,4s,7r,9s,14r)-7-[(1r,2r,6s,9r,11s,13r,14s,17s,18s)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.0²,⁶.0²,¹⁷.0⁶,¹⁴.0⁹,¹³]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.0¹,¹⁴.0⁴,⁹]heptadeca-10,12-diene-5,15-dione)