NP-MRD: Showing NP-Card for kuguacin H (NP0038014)

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Record Information

Version

1.0

Created at

2021-06-20 20:48:34 UTC

Updated at

2021-06-30 00:10:33 UTC

NP-MRD ID

NP0038014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kuguacin H

Provided By

JEOL Database JEOL Logo

Description

Kugacin H belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. kuguacin H is found in Momordica charantia. It was first documented in 2021 (PMID: 34130351). Based on a literature review a significant number of articles have been published on Kugacin H (PMID: 34130322) (PMID: 34130289) (PMID: 34130276) (PMID: 34130255).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122483D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.3483    4.2104    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.2388    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.3669    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.0605    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1156    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.1551    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.8063    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.3572    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 29 32  1  0
 16 14  1  0
 34 33  1  0
 33 32  1  0
 23 24  1  0
 23 22  1  0
 34 14  1  0
  6  7  1  0
  3  4  1  0
 14 13  1  0
 13 12  1  0
 11 34  1  0
  7  8  1  0
 34 35  1  1
 11 12  1  0
  2  3  1  0
  4  6  1  0
 11  2  1  0
 24 26  1  0
  2  1  1  0
 21 29  1  0
 17 18  2  0
 20 19  2  0
 26 27  1  6
 19 17  1  0
 29 30  1  1
 17 16  1  0
 26 28  1  0
 29 16  1  0
  7  9  1  0
 26 20  1  0
  4  5  2  0
 21 22  1  0
 30 31  2  0
 14 15  1  6
 30 72  1  0
 21 20  1  0
  7 10  1  1
  2 39  1  1
  3 40  1  0
  3 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 21 61  1  6
 19 60  1  0
 16 59  1  1
 33 75  1  0
 33 76  1  0
 32 73  1  0
 32 74  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 13 54  1  0
 13 55  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 11 51  1  6
 12 52  1  0
 12 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
M  END


  Mrv1652306202122483D          

 79 82  0  0  0  0            999 V2000
    0.6056   -2.5069    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.2752   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6609   -3.0904   -1.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569   -4.5960   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -5.0867   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -5.4620   -1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4278   -6.9369   -1.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3296   -7.7289   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -7.1185   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -7.5025   -1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -0.7664   -0.5249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8721   -0.5381   -1.8819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6104    0.8129   -1.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056    1.4982   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3431    2.1230   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.5728    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1895    3.7475   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    3.6824   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    4.9876   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.2003    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    4.2219    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3289    5.0206    2.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7912    6.0440    2.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6018    7.0094    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    8.2234    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    6.4019    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8637    5.9175   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    7.5343   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    3.0477    1.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6882    3.5617    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    3.3545    3.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.8600    2.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0715    0.7551    1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8410    0.2621    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1933   -0.3604    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5687    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -2.1736    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.9780    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -2.6576   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -2.8240   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.8778   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -5.3797   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -5.0381   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -8.7949   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -7.3671   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -7.6597   -3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -6.7008    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -8.1814    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -6.6467    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -6.9723   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.4565   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -1.3327   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.5223   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.3940   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    0.6439   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    1.4153   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    2.5118   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.9414   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.1295    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    5.6634   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    3.7628    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    5.5529    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    4.3501    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    5.5737    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    6.6012    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    5.1349    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    6.7405   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    5.5124   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    8.3879   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    7.9096   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    7.2063   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    4.2104    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.2388    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.3669    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.0605    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1156    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.1551    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.8063    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.3572    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0  0  0  0
 29 32  1  0  0  0  0
 16 14  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 34 14  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 34  1  0  0  0  0
  7  8  1  0  0  0  0
 34 35  1  1  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
 11  2  1  0  0  0  0
 24 26  1  0  0  0  0
  2  1  1  0  0  0  0
 21 29  1  0  0  0  0
 17 18  2  0  0  0  0
 20 19  2  0  0  0  0
 26 27  1  6  0  0  0
 19 17  1  0  0  0  0
 29 30  1  1  0  0  0
 17 16  1  0  0  0  0
 26 28  1  0  0  0  0
 29 16  1  0  0  0  0
  7  9  1  0  0  0  0
 26 20  1  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
 30 31  2  0  0  0  0
 14 15  1  6  0  0  0
 30 72  1  0  0  0  0
 21 20  1  0  0  0  0
  7 10  1  1  0  0  0
  2 39  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 21 61  1  6  0  0  0
 19 60  1  0  0  0  0
 16 59  1  1  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 11 51  1  6  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038014

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21-,25+,28-,29+,30-/m1/s1

> <INCHI_KEY>
WNMQUAQQKAOULJ-DMWOMKCJSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.73050012804703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.694583531999999

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565813620062709

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.95833069988548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7048419868360636

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
136.89829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    0.6056   -2.5069    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.2752   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6609   -3.0904   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -4.5960   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -5.0867   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -5.4620   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -6.9369   -1.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3296   -7.7289   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -7.1185   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -7.5025   -1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -0.7664   -0.5249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8721   -0.5381   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.8129   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.4982   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3431    2.1230   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.5728    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1895    3.7475   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    3.6824   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    4.9876   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.2003    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    4.2219    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3289    5.0206    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    6.0440    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    7.0094    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    8.2234    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    6.4019    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8637    5.9175   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    7.5343   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    3.0477    1.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9298   -6.7008    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -8.1814    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -6.6467    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -6.9723   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.4565   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -1.3327   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.5223   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.3940   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9735    1.4153   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    2.5118   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.9414   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.1295    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    5.6634   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2775    5.5529    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    4.3501    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    5.5737    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    6.6012    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    5.1349    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    6.7405   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    5.5124   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    8.3879   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    7.9096   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    7.2063   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    4.2104    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.2388    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.3669    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.0605    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1156    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.1551    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.8063    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.3572    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 29 32  1  0
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  7  9  1  0
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 12 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.606  -2.507   1.213  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.084  -2.275  -0.139  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.661  -3.090  -1.224  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.457  -4.596  -1.108  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.466  -5.087  -0.455  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.402  -5.462  -1.927  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.428  -6.937  -1.492  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.330  -7.729  -2.445  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.926  -7.119  -0.056  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.121  -7.503  -1.607  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.131  -0.766  -0.525  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.872  -0.538  -1.882  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.610   0.813  -1.791  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006   1.498  -0.553  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.343   2.123  -1.038  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.901   2.573   0.125  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.189   3.748  -0.794  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.039   3.682  -1.680  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.396   4.988  -0.665  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.510   5.200   0.324  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.364   4.222   1.493  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.329   5.021   2.822  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.791   6.044   2.848  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.602   7.009   1.705  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.628   8.223   1.912  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.470   6.402   0.292  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.864   5.918  -0.152  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.045   7.534  -0.671  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.414   3.048   1.534  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688   3.562   2.239  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.961   3.354   3.418  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.844   1.860   2.393  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.072   0.755   1.646  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.841   0.262   0.412  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.193  -0.360   0.888  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.804  -3.569   1.391  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.023  -2.174   2.041  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.563  -1.978   1.266  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.109  -2.658  -0.067  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.317  -2.824  -2.229  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.735  -2.878  -1.171  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.064  -5.380  -2.967  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.410  -5.038  -1.854  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.328  -8.795  -2.190  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.363  -7.367  -2.419  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.964  -7.660  -3.476  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.930  -6.701   0.077  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.957  -8.181   0.211  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.257  -6.647   0.671  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.471  -6.972  -1.030  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.915  -0.457  -0.646  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.596  -1.333  -2.097  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.149  -0.522  -2.705  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.486   1.394  -2.711  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.687   0.644  -1.671  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.974   1.415  -1.585  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.957   2.512  -0.229  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.167   2.941  -1.744  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.898   2.130   0.264  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.533   5.663  -1.503  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.626   3.763   1.389  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.278   5.553   2.971  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.199   4.350   3.678  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.776   5.574   2.770  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.761   6.601   3.791  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.264   5.135   0.501  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.588   6.740  -0.138  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.836   5.512  -1.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.731   8.388  -0.613  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.956   7.910  -0.427  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.047   7.206  -1.717  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.348   4.210   1.636  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.193   2.239   3.189  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.663   1.367   2.932  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.100  -0.061   2.354  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.927   1.116   1.379  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.019  -1.155   1.621  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.765  -0.806   0.069  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.857   0.357   1.376  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   11    1   39                                             
CONECT    3    4    2   40   41                                             
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   42   43                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   47   48   49                                             
CONECT   10    7   50                                                       
CONECT   11   34   12    2   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   14   12   54   55                                             
CONECT   14   16   34   13   15                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   29   59                                             
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   60                                                  
CONECT   20   19   26   21                                                  
CONECT   21   29   22   20   61                                             
CONECT   22   23   21   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   25   23   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   20                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   69   70   71                                             
CONECT   29   32   21   30   16                                             
CONECT   30   29   31   72                                                  
CONECT   31   30                                                            
CONECT   32   29   33   73   74                                             
CONECT   33   34   32   75   76                                             
CONECT   34   33   14   11   35                                             
CONECT   35   34   77   78   79                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    0.6056   -2.5069    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.2752   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6609   -3.0904   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -4.5960   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -5.0867   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -5.4620   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -6.9369   -1.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3296   -7.7289   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -7.1185   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -7.5025   -1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -0.7664   -0.5249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8721   -0.5381   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.8129   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.4982   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3431    2.1230   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.5728    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1895    3.7475   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    3.6824   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    4.9876   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.2003    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    4.2219    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3289    5.0206    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    6.0440    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    7.0094    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    8.2234    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    6.4019    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8637    5.9175   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    7.5343   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    3.0477    1.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6882    3.5617    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    3.3545    3.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.8600    2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.7551    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.2621    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1933   -0.3604    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5687    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -2.1736    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.9780    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -2.6576   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -2.8240   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.8778   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -5.3797   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -5.0381   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -8.7949   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -7.3671   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -7.6597   -3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -6.7008    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -8.1814    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -6.6467    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -6.9723   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.4565   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -1.3327   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.5223   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.3940   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    0.6439   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    1.4153   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    2.5118   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.9414   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.1295    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    5.6634   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    3.7628    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    5.5529    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    4.3501    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    5.5737    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    6.6012    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    5.1349    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    6.7405   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    5.5124   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    8.3879   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    7.9096   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    7.2063   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    4.2104    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.2388    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.3669    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.0605    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1156    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.1551    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.8063    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.3572    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 29 32  1  0
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 34 33  1  0
 33 32  1  0
 23 24  1  0
 23 22  1  0
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  6  7  1  0
  3  4  1  0
 14 13  1  0
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  7  8  1  0
 34 35  1  1
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  2  3  1  0
  4  6  1  0
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 24 26  1  0
  2  1  1  0
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  7  9  1  0
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  4  5  2  0
 21 22  1  0
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 21 20  1  0
  7 10  1  1
  2 39  1  1
  3 40  1  0
  3 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
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 32 74  1  0
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 13 54  1  0
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 35 77  1  0
 35 78  1  0
 35 79  1  0
 11 51  1  6
 12 52  1  0
 12 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(1R,2R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

Traditional Name

(1R,2R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C(=O)C([H])=C4[C@@]([H])(C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21-,25+,28-,29+,30-/m1/s1

InChI Key

WNMQUAQQKAOULJ-DMWOMKCJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Momordica charantia	JEOL database	Chen, J.-C., et al, Phytochemistry 70, 133 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
23-oxosteroid
3-oxo-delta-5-steroid
3-oxosteroid
14-alpha-methylsteroid
7-oxosteroid
Oxosteroid
Delta-5-steroid
Cyclohexenone
Beta-hydroxy ketone
Tertiary alcohol
Ketone
Cyclic ketone
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aldehyde
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.16	ALOGPS
logP	4.69	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	55.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li L, Qu M, Yang L, Liu J, Wang Q, Zhong P, Zeng Y, Wang T, Xiao H, Liu D, Huang X, Wang J, Zhou J: Effects of Ultrashort Wave Therapy on Inflammation and Macrophage Polarization after Acute Lung Injury in Rats. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22353. [PubMed:34130351 ]
Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
Ricomini Filho AP, de Assis ACM, Costa Oliveira BE, Cury JA: Cariogenic Potential of Human and Bovine Milk on Enamel Demineralization. Caries Res. 2021;55(4):260-267. doi: 10.1159/000516090. Epub 2021 Jun 15. [PubMed:34130289 ]
Malho Guedes A, Marques R, Domingos AT, Silva AP, Bernardo I, Neves PL, Rodrigues A, Krediet RT: Overhydration May Be the Missing Link between Peritoneal Protein Clearance and Mortality. Nephron. 2021 Jun 15:1-7. doi: 10.1159/000516531. [PubMed:34130276 ]
Saraf TS, Felsing DE, Armstrong JL, Booth RG, Canal CE: Evaluation of lorcaserin as an anticonvulsant in juvenile Fmr1 knockout mice. Epilepsy Res. 2021 Sep;175:106677. doi: 10.1016/j.eplepsyres.2021.106677. Epub 2021 May 27. [PubMed:34130255 ]
Chen, J.-C., et al. (2009). Chen, J.-C., et al, Phytochemistry 70, 133 (2009). Phytochem..

Showing NP-Card for kuguacin H (NP0038014)

MOL for NP0038014 (kuguacin H)

3D MOL for NP0038014 (kuguacin H)

3D SDF for NP0038014 (kuguacin H)

3D-SDF for NP0038014 (kuguacin H)

PDB for NP0038014 (kuguacin H)

3D PDB for NP0038014 (kuguacin H)

SMILES for NP0038014 (kuguacin H)

INCHI for NP0038014 (kuguacin H)

Structure for NP0038014 (kuguacin H)

3D Structure for NP0038014 (kuguacin H)