NP-MRD: Showing NP-Card for gardenoin F (NP0040143)

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Record Information

Version

2.0

Created at

2021-06-20 22:23:25 UTC

Updated at

2021-06-30 00:13:53 UTC

NP-MRD ID

NP0040143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gardenoin F

Provided By

JEOL Database JEOL Logo

Description

gardenoin F is found in Gardenia obtusifolia. gardenoin F was first documented in 2011 (Nuanyai, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100233D          

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M  END

     RDKit          3D

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    1.1554    0.1786    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.7532    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.5447    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    0.2637   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.6782   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.2051   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 28 29  1  6
 11 12  1  0
 28 30  1  0
 26 24  1  0
 17 18  1  0
 26 27  1  0
 11  9  1  0
 24 21  1  0
 20 61  1  1
 17 15  1  0
 21 20  1  0
 21 22  1  1
 28 27  1  0
 21 23  1  0
 30 29  1  6
 28 20  1  0
 17 56  1  6
 20 19  1  0
 15 16  1  1
 19 18  1  0
 12 13  1  0
 24 25  2  0
 11 48  1  1
 33 15  1  0
  9 10  1  0
  9  7  1  0
 30 17  1  0
  7  5  1  0
 30 31  1  0
  5  4  1  0
 15 14  1  0
  4  2  2  3
 14 12  1  0
  2  1  1  0
 11 33  1  0
  2  3  1  0
 33 32  1  0
  5  6  2  0
 33 34  1  6
  7  8  1  0
  9 44  1  6
 26 68  1  0
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 27 70  1  0
 27 71  1  0
 19 59  1  0
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 32 76  1  0
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 31 74  1  0
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 14 51  1  0
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 29 72  1  0
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 12 49  1  6
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 22 62  1  0
 22 63  1  0
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 16 53  1  0
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 13 50  1  0
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  7 42  1  1
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  8 43  1  0
M  END


  Mrv1652306212100233D          

 80 84  0  0  0  0            999 V2000
   -4.2519    7.0632    3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    6.2961    4.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    7.1397    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    4.9717    4.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    4.0371    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    4.3920    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.5779    3.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3688    1.7933    3.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2092    2.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2027    3.1931    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7193    2.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0286   -0.3219    2.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3772   -0.6297    3.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -1.6020    1.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0321   -1.3864    1.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3122   -1.8494    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -2.1477    0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4086   -3.6694    0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943   -4.3478   -0.6473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5879   -4.0101   -0.8584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2397   -4.6879   -2.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575   -6.2247   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.2849   -3.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -4.2805   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -5.0895   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -2.8113   -1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3728   -2.2345   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8755   -2.5004   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0360   -1.5062   -1.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1157   -1.5691   -0.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -0.4149    0.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    0.5808    1.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.1627    1.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5818    0.5906    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    7.6490    3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    6.4259    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    7.7539    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    7.9324    5.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    6.5547    6.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    7.6024    5.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    4.4981    5.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    2.3646    4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    2.2382    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    2.3243    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    4.2329    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.0684    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    3.0726    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.6441    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0626   -1.7096    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1843   -1.9909   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.9459    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -4.0537    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -5.4287   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -4.0463   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -4.4216    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -6.7206   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -6.5838   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -6.5704   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -3.2088   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -4.5815   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -4.7681   -4.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.6958   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -2.2917   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -2.6876    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -1.1661   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.8654   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.6338   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.8440    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.1786    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.7532    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.5447    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    0.2637   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.6782   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.2051   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 28 29  1  6  0  0  0
 11 12  1  0  0  0  0
 28 30  1  0  0  0  0
 26 24  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  0  0  0  0
 11  9  1  0  0  0  0
 24 21  1  0  0  0  0
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 17 15  1  0  0  0  0
 21 20  1  0  0  0  0
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 30 29  1  6  0  0  0
 28 20  1  0  0  0  0
 17 56  1  6  0  0  0
 20 19  1  0  0  0  0
 15 16  1  1  0  0  0
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 24 25  2  0  0  0  0
 11 48  1  1  0  0  0
 33 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
 30 17  1  0  0  0  0
  7  5  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  2  2  3  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 11 33  1  0  0  0  0
  2  3  1  0  0  0  0
 33 32  1  0  0  0  0
  5  6  2  0  0  0  0
 33 34  1  6  0  0  0
  7  8  1  0  0  0  0
  9 44  1  6  0  0  0
 26 68  1  0  0  0  0
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 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
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 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 12 49  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 13 50  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  7 42  1  1  0  0  0
  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17(2)14-19(31)25(34)18(3)24-20(32)15-28(7)22-9-8-21-26(4,5)23(33)10-11-29(21)16-30(22,29)13-12-27(24,28)6/h14,18,20-22,24-25,32,34H,8-13,15-16H2,1-7H3/t18-,20+,21-,22-,24-,25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
FQEHQOCILCKYGZ-ZPHSWRRFSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.88316037467452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,8R,11S,12S,14R,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.189840518333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.914415405148013

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.154342941381941

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423407546249546

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.83669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,11S,12S,14R,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.2519    7.0632    3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    6.2961    4.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    7.1397    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    4.9717    4.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    4.0371    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    4.3920    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.5779    3.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3688    1.7933    3.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2092    2.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2027    3.1931    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7193    2.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0286   -0.3219    2.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3772   -0.6297    3.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -1.6020    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -1.3864    1.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3122   -1.8494    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -2.1477    0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4086   -3.6694    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -4.3478   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -4.0101   -0.8584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2397   -4.6879   -2.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575   -6.2247   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.2849   -3.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -4.2805   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -5.0895   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -2.8113   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1157   -1.5691   -0.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -0.4149    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.5808    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.1627    1.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5818    0.5906    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    7.6490    3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    6.4259    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    7.7539    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    7.9324    5.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    6.5547    6.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    7.6024    5.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    4.4981    5.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    2.3646    4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    2.2382    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    2.3243    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    4.2329    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.0684    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    3.0726    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.6441    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.0386    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.1348    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.7096    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -2.5062    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.8418    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -1.2440    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -2.8753    3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -1.9909   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.9459    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -4.0537    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -5.4287   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -4.0463   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -4.4216    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -6.7206   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -6.5838   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -6.5704   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -3.2088   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -4.5815   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -4.7681   -4.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.6958   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -2.2917   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -2.6876    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -1.1661   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.8654   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.6338   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.8440    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.1786    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.7532    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.5447    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    0.2637   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.6782   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.2051   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 28 29  1  6
 11 12  1  0
 28 30  1  0
 26 24  1  0
 17 18  1  0
 26 27  1  0
 11  9  1  0
 24 21  1  0
 20 61  1  1
 17 15  1  0
 21 20  1  0
 21 22  1  1
 28 27  1  0
 21 23  1  0
 30 29  1  6
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 17 56  1  6
 20 19  1  0
 15 16  1  1
 19 18  1  0
 12 13  1  0
 24 25  2  0
 11 48  1  1
 33 15  1  0
  9 10  1  0
  9  7  1  0
 30 17  1  0
  7  5  1  0
 30 31  1  0
  5  4  1  0
 15 14  1  0
  4  2  2  3
 14 12  1  0
  2  1  1  0
 11 33  1  0
  2  3  1  0
 33 32  1  0
  5  6  2  0
 33 34  1  6
  7  8  1  0
  9 44  1  6
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 19 59  1  0
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 31 74  1  0
 31 75  1  0
 14 51  1  0
 14 52  1  0
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 34 79  1  0
 34 80  1  0
 29 72  1  0
 29 73  1  0
 12 49  1  6
 18 57  1  0
 18 58  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 13 50  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
  7 42  1  1
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  8 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.252   7.063   3.357  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.796   6.296   4.569  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.114   7.140   5.614  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.949   4.972   4.759  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.646   4.037   3.825  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.596   4.392   3.127  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.169   2.578   3.807  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.369   1.793   3.894  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.370   2.209   2.522  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.203   3.193   2.353  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.868   0.719   2.559  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.029  -0.322   2.592  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.377  -0.630   3.934  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.541  -1.602   1.892  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.032  -1.386   1.663  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.312  -1.849   2.969  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.468  -2.148   0.433  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.409  -3.669   0.619  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.894  -4.348  -0.647  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.588  -4.010  -0.858  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.240  -4.688  -2.105  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.157  -6.225  -1.983  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.597  -4.285  -3.441  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.725  -4.281  -2.149  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.627  -5.090  -2.377  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.051  -2.811  -1.998  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.373  -2.235  -0.767  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.876  -2.500  -0.808  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.036  -1.506  -1.567  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.116  -1.569  -0.054  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.479  -0.415   0.756  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.494   0.581   1.414  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.970   0.163   1.398  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.582   0.591   0.030  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.145   7.649   3.595  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.471   6.426   2.498  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.466   7.754   3.032  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.786   7.932   5.958  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.814   6.555   6.490  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.212   7.602   5.199  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.552   4.498   5.652  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.578   2.365   4.704  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.020   2.238   3.309  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.044   2.324   1.664  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.541   4.233   2.364  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.461   3.068   3.149  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.705   3.073   1.391  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.305   0.644   3.498  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.925   0.039   2.073  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.909   0.135   4.245  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.063  -1.710   0.933  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.759  -2.506   2.471  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.224  -1.842   2.881  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.566  -1.244   3.842  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.598  -2.875   3.229  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.184  -1.991  -0.386  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.754  -3.946   1.453  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.409  -4.054   0.850  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.023  -5.429  -0.527  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.505  -4.046  -1.505  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.110  -4.422   0.021  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.706  -6.721  -2.793  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.125  -6.584  -2.035  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.593  -6.570  -1.038  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.654  -3.209  -3.625  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.455  -4.582  -3.491  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.113  -4.768  -4.280  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.137  -2.696  -1.908  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.735  -2.292  -2.909  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.789  -2.688   0.141  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.604  -1.166  -0.724  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.776  -1.865  -2.191  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.517  -0.634  -2.001  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.124  -0.844   1.533  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.155   0.179   0.128  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.158   0.753   2.445  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.362   1.545   0.911  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.619   0.264  -0.090  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.579   1.678  -0.088  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.019   0.205  -0.824  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8   42                                             
CONECT    8    7   43                                                       
CONECT    9   11   10    7   44                                             
CONECT   10    9   45   46   47                                             
CONECT   11   12    9   48   33                                             
CONECT   12   11   13   14   49                                             
CONECT   13   12   50                                                       
CONECT   14   15   12   51   52                                             
CONECT   15   17   16   33   14                                             
CONECT   16   15   53   54   55                                             
CONECT   17   18   15   56   30                                             
CONECT   18   17   19   57   58                                             
CONECT   19   20   18   59   60                                             
CONECT   20   61   21   28   19                                             
CONECT   21   24   20   22   23                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   65   66   67                                             
CONECT   24   26   21   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   68   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   29   30   27   20                                             
CONECT   29   28   30   72   73                                             
CONECT   30   28   29   17   31                                             
CONECT   31   32   30   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   15   11   32   34                                             
CONECT   34   33   78   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -4.2519    7.0632    3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    6.2961    4.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    7.1397    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    4.9717    4.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    4.0371    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    4.3920    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.5779    3.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3688    1.7933    3.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2092    2.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2027    3.1931    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7193    2.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0286   -0.3219    2.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3772   -0.6297    3.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(1S,3R,8R,11S,12S,14R,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

Traditional Name

(1S,3R,8R,11S,12S,14R,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-17(2)14-19(31)25(34)18(3)24-20(32)15-28(7)22-9-8-21-26(4,5)23(33)10-11-29(21)16-30(22,29)13-12-27(24,28)6/h14,18,20-22,24-25,32,34H,8-13,15-16H2,1-7H3/t18-,20+,21-,22-,24-,25-,27+,28-,29+,30-/m0/s1

InChI Key

FQEHQOCILCKYGZ-ZPHSWRRFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gardenia obtusifolia	JEOL database	Nuanyai, T., et al, Chem. Pharm. Bull. 59, 385 (2011).

Chemical Taxonomy

Classification

Not classified

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	3.76	ALOGPS
logP	5.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.84 m³·mol⁻¹	ChemAxon
Polarizability	55.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nuanyai, T., et al. (2011). Nuanyai, T., et al, Chem. Pharm. Bull. 59, 385 (2011).. Chem. Pharm. Bull..

Showing NP-Card for gardenoin F (NP0040143)

MOL for NP0040143 (gardenoin F)

3D MOL for NP0040143 (gardenoin F)

3D SDF for NP0040143 (gardenoin F)

3D-SDF for NP0040143 (gardenoin F)

PDB for NP0040143 (gardenoin F)

3D PDB for NP0040143 (gardenoin F)

SMILES for NP0040143 (gardenoin F)

INCHI for NP0040143 (gardenoin F)

Structure for NP0040143 (gardenoin F)

3D Structure for NP0040143 (gardenoin F)