NP-MRD: Showing NP-Card for 7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione (NP0273550)

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Record Information

Version

2.0

Created at

2022-09-08 20:38:05 UTC

Updated at

2022-09-08 20:38:05 UTC

NP-MRD ID

NP0273550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione

Description

7,8-Dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosa-15,19-diene-12,17-dione belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione is found in Trichosanthes tricuspidata. 7,8-Dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosa-15,19-diene-12,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506342D          

 47 52  0  0  0  0            999 V2000
   -6.2082   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -3.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2243    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9248   -4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4570   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 47  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    9.0817   -1.0432    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494   -0.9464    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2273    2.5221   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    2.4171   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2839   -0.3598    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5813    0.2857    2.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
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 17 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 15 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  1
 43 46  1  0
 46 47  1  0
 46  5  1  0
 42  7  1  0
 40  9  1  0
 35 11  1  0
 32 14  1  0
 28 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  6
  7 56  1  1
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  6
 16 67  1  0
 19 68  1  6
 21 69  1  1
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  1
 27 76  1  0
 28 77  1  6
 29 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  1
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  0
M  END


  Mrv1533004241506342D          

 47 52  0  0  0  0            999 V2000
   -6.2082   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -3.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -3.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966   -1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -2.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC1OC2CC3(C)C4CC=C5C(C=C(OC6OC(CO)C(O)C(O)C6O)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C2C(C)(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O11/c1-16(2)11-19-30(43)36(8,44)28-21(45-19)13-33(5)23-10-9-17-18(35(23,7)24(38)14-34(28,33)6)12-20(29(42)32(17,3)4)46-31-27(41)26(40)25(39)22(15-37)47-31/h9,11-12,18-19,21-23,25-28,30-31,37,39-41,43-44H,10,13-15H2,1-8H3

> <INCHI_KEY>
YROWDXFQJCHNIN-UHFFFAOYSA-N

> <FORMULA>
C36H52O11

> <MOLECULAR_WEIGHT>
660.801

> <EXACT_MASS>
660.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05782624964793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.3320405316666655

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.80469456458162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.122562570446476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923571073396

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
172.46790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -11.589  -4.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.124  -4.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.979  -5.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.515  -5.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.370  -6.093   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.905  -5.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.571  -6.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.428  -5.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.950  -6.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.896  -5.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268  -6.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.263  -7.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.168  -5.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540  -4.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.444  -3.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.976  -3.340   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.880  -2.093   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.412  -2.253   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.039  -3.659   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.571  -3.819   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.199  -5.226   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.294  -6.472   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.475  -2.573   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.007  -2.732   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.848  -1.166   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.752   0.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.316  -1.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.689   0.400   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.603  -4.746   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.135  -4.906   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.699  -5.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.914  -6.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.593  -7.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.008  -4.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.913  -3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.619  -2.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.285  -1.614   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.151  -2.701   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.055  -3.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.826  -2.614   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.586  -4.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.732  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.519  -2.131   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.456  -1.721   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.196  -3.557   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.341  -2.527   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.805  -3.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   39                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   14   10   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    8   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    4   46                                                  
CONECT   46   45                                                            
CONECT   47    2                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₁

Average Mass

660.8010 Da

Monoisotopic Mass

660.35096 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC1OC2CC3(C)C4CC=C5C(C=C(OC6OC(CO)C(O)C(O)C6O)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C2C(C)(O)C1O

InChI Identifier

InChI=1S/C36H52O11/c1-16(2)11-19-30(43)36(8,44)28-21(45-19)13-33(5)23-10-9-17-18(35(23,7)24(38)14-34(28,33)6)12-20(29(42)32(17,3)4)46-31-27(41)26(40)25(39)22(15-37)47-31/h9,11-12,18-19,21-23,25-28,30-31,37,39-41,43-44H,10,13-15H2,1-8H3

InChI Key

YROWDXFQJCHNIN-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
Trichosanthes tricuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Diterpene glycoside
22-hydroxysteroid
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
Oxosteroid
11-oxosteroid
3-oxosteroid
3-oxo-delta-1-steroid
Delta-1-steroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Cyclohexenone
Oxane
Monosaccharide
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aldehyde
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.13	ALOGPS
logP	1.33	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	172.47 m³·mol⁻¹	ChemAxon
Polarizability	71.06 Å³	ChemAxon
Number of Rings	6	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

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 7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione (NP0273550)

MOL for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

3D MOL for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

3D SDF for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

3D-SDF for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

PDB for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

3D PDB for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

SMILES for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

INCHI for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

Structure for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)

3D Structure for NP0273550 (7,8-dihydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-15,19-diene-12,17-dione)