NP-MRD: Showing NP-Card for minabeolide 1 (NP0240495)

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Record Information

Version

2.0

Created at

2022-09-07 00:20:16 UTC

Updated at

2022-09-07 00:20:16 UTC

NP-MRD ID

NP0240495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

minabeolide 1

Description

Minabeolide 1 belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Thus, minabeolide 1 is considered to be a sterol. Based on a literature review very few articles have been published on minabeolide 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309072202202D          

 31 35  0  0  1  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
  8 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.7467   -2.7866   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -1.7140    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.0698    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -1.3846    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.0141    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    0.5941    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    0.2482    2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.1179    1.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4948    1.0008    0.9456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3930    1.2531   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    1.2103    0.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8735    2.7022    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.7974    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.4182    0.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2819    1.0251   -0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3420    2.0522   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    1.5532   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    0.3173   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    0.2787   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -0.8714    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -0.8952    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553   -1.9763    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -1.8948    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -0.7876   -0.4204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8757   -1.3477   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -0.3198    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5596   -1.2481   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.8450   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.5994   -0.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3366    0.9001   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.4205    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.9075   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -3.7322   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -2.4158   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -2.4380   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777   -1.1319    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987   -0.7002   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -0.2999    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    1.9206    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    1.4329    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.1898   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.3860   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    1.1844    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.9598   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    3.3237    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    3.4044    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    3.3449   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.1547    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.8222   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    2.2155    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    3.0168   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.2840   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    1.2533   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    1.1278   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -2.8706    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -2.7906    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -2.3579   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -1.3859   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.7131   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.2930    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.4039   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -2.2226    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.1642    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.3804   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    0.0407   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.7784   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0299   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.6836    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -2.2352    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  9  8  1  0
  8 31  1  0
 31  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
 29 11  1  0
  7  8  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
  9 39  1  1
 11 43  1  1
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  1
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
  8 38  1  1
 31 68  1  0
 31 69  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
M  END

  Mrv1652309072202202D          

 31 35  0  0  1  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
  8 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1

> <INCHI_KEY>
XNASBJNLSIWJAM-CCSWOSDBSA-N

> <FORMULA>
C28H38O3

> <MOLECULAR_WEIGHT>
422.609

> <EXACT_MASS>
422.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.53385300056733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
6.296472518666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.86467848579252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9962138697820215

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
125.60789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.571  -2.589   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   11   30                                             
CONECT   30   29                                                            
CONECT   31    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-Witha-1,4,24-trienolide	ChEBI
Minabeolide-1	ChEBI

Chemical Formula

C₂₈H₃₈O₃

Average Mass

422.6090 Da

Monoisotopic Mass

422.28210 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1

InChI Identifier

InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1

InChI Key

XNASBJNLSIWJAM-CCSWOSDBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
Dihydropyranone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:67566 )
delta-lactone (CHEBI:67566 )
ergostanoid (CHEBI:67566 )
withanolide (CHEBI:67566 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:67566 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26398687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53262739

PDB ID

Not Available

ChEBI ID

67566

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for minabeolide 1 (NP0240495)

MOL for NP0240495 (minabeolide 1)

3D MOL for NP0240495 (minabeolide 1)

3D SDF for NP0240495 (minabeolide 1)

3D-SDF for NP0240495 (minabeolide 1)

PDB for NP0240495 (minabeolide 1)

3D PDB for NP0240495 (minabeolide 1)

SMILES for NP0240495 (minabeolide 1)

INCHI for NP0240495 (minabeolide 1)

Structure for NP0240495 (minabeolide 1)

3D Structure for NP0240495 (minabeolide 1)