NP-MRD: Showing NP-Card for stigmast-4-ene-3,6-dione (NP0028064)

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Record Information

Version

2.0

Created at

2021-06-19 20:03:12 UTC

Updated at

2021-06-29 23:54:36 UTC

NP-MRD ID

NP0028064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stigmast-4-ene-3,6-dione

Provided By

JEOL Database JEOL Logo

Description

stigmast-4-ene-3,6-dione is found in Aristolochia heterophylla, Aristolochia heterophylla Hemsl , Arnebia euchroma, Beilschmiedia tsangii, Brucea javanica, Chorisia insignis, Chorisia speciosa, Clitoria ternata, Conium maculatum, Dictamnus albus, Dictamnus angustifolius, Diospyros eriantha, Etlingera elatior, Euonymus alatus , Friesodielsia velutina, Gleditsia sinensis, Gleditsia sinensis LAM. , Ligularia dentata, Ligularia dentata Hara, Miconia trailii, Miconia traillii, Polygonum chinensis L., Ranunculus sceleratus and Sambucus ebulus L. . stigmast-4-ene-3,6-dione was first documented in 2012 (PMID: 23019903). Based on a literature review a small amount of articles have been published on Stigmast-4-ene-3,6-dione (PMID: 33212961) (PMID: 28103726) (PMID: 27350550).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122033D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.9760   -0.0165   -5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.4368   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.0120   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.5128   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -2.0838   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.1813   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 22 16  1  0
 24 25  1  0
 12 11  1  0
 27 26  1  0
 26 25  1  0
 27 11  1  0
  8  6  1  0
  6  7  1  0
 20 18  1  0
 11 10  1  0
 10  9  1  0
  8  9  1  0
  8 27  1  0
 22 24  1  0
 27 28  1  1
 16 14  1  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 12 13  1  0
  3  4  1  0
 18 19  2  0
  3 29  1  0
 20 21  1  0
 29 30  1  0
 22 23  1  1
 29 31  1  0
 24 12  1  0
 14 15  2  0
 18 17  1  0
  3  2  1  0
 17 16  2  0
  2  1  1  0
  8 46  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
 20 56  1  0
 20 57  1  0
 17 55  1  0
 21 58  1  0
 21 59  1  0
 13 53  1  0
 13 54  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 12 52  1  1
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 11 51  1  6
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652306192122033D          

 77 80  0  0  0  0            999 V2000
   -1.1914   -0.0732   -6.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.1536   -4.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3198   -0.9044   -4.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3268   -0.5844   -2.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7261   -0.6325   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7497   -0.5307   -0.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7818    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.7868    0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837    2.0455   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6832    3.1748    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7923    2.5982    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8083    3.2720    2.9599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4627    4.7591    2.8432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3150    5.4209    4.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    6.5615    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    4.6739    5.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    5.4124    6.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    4.7845    7.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    5.4751    7.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.3178    7.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4307    2.5592    6.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2403    3.1719    5.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707    2.9160    6.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.5451    3.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.0088    3.8852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1006    0.3991    2.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1694    1.0964    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5787    0.8214    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.0940   -4.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9998    0.1579   -4.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.2846   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.1154   -6.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.0957   -6.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.6132   -6.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.1600   -4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.1432   -4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.8661   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.3036   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.4064   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -1.5680   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1723   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5441   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.7325    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.9157    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.6857   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.7924   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.8734   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    2.3233   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    4.0807    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    3.4309    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    2.6831    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    3.1993    3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    5.2809    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    4.9107    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    6.4870    5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.9053    7.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    3.2185    8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.5149    6.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    2.5495    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.8534    6.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.4469    7.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    3.2544    5.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.7114    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.5197    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.7422    4.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.4757    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.6691    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.2546    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    1.2622    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    1.2132    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.3433   -5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -0.0165   -5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.4368   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.0120   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.5128   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -2.0838   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.1813   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 22 16  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
  8  6  1  0  0  0  0
  6  7  1  0  0  0  0
 20 18  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  1  0  0  0
 16 14  1  0  0  0  0
  6  5  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  3 29  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  1  0  0  0
 29 31  1  0  0  0  0
 24 12  1  0  0  0  0
 14 15  2  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 16  2  0  0  0  0
  2  1  1  0  0  0  0
  8 46  1  6  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 17 55  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 12 52  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 11 51  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  1  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=O)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1

> <INCHI_KEY>
UVFOCYGYACXLAY-ZDQUCUCBSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.08582321629427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
7.744439378666669

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.654966237238803

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6101311085305365

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.40789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.1914   -0.0732   -6.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.1536   -4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.9044   -4.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3268   -0.5844   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.6325   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.5307   -0.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7818    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.7868    0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837    2.0455   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    3.1748    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.5982    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8083    3.2720    2.9599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4627    4.7591    2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    5.4209    4.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    6.5615    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    4.6739    5.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    5.4124    6.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    4.7845    7.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    5.4751    7.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.3178    7.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.5592    6.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    3.1719    5.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707    2.9160    6.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.5451    3.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.0088    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.3991    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.0964    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5787    0.8214    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.0940   -4.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9998    0.1579   -4.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.2846   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.1154   -6.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.0957   -6.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.6132   -6.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.1600   -4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.1432   -4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.8661   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.3036   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.4064   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -1.5680   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1723   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5441   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.7325    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.9157    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.6857   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.7924   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.8734   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    2.3233   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    4.0807    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    3.4309    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    2.6831    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    3.1993    3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    5.2809    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    4.9107    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    6.4870    5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.9053    7.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    3.2185    8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.5149    6.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    2.5495    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.8534    6.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.4469    7.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    3.2544    5.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.7114    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.5197    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.7422    4.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.4757    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.6691    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.2546    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    1.2622    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    1.2132    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.3433   -5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -0.0165   -5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.4368   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.0120   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.5128   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -2.0838   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.1813   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 22 16  1  0
 24 25  1  0
 12 11  1  0
 27 26  1  0
 26 25  1  0
 27 11  1  0
  8  6  1  0
  6  7  1  0
 20 18  1  0
 11 10  1  0
 10  9  1  0
  8  9  1  0
  8 27  1  0
 22 24  1  0
 27 28  1  1
 16 14  1  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 12 13  1  0
  3  4  1  0
 18 19  2  0
  3 29  1  0
 20 21  1  0
 29 30  1  0
 22 23  1  1
 29 31  1  0
 24 12  1  0
 14 15  2  0
 18 17  1  0
  3  2  1  0
 17 16  2  0
  2  1  1  0
  8 46  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
 20 56  1  0
 20 57  1  0
 17 55  1  0
 21 58  1  0
 21 59  1  0
 13 53  1  0
 13 54  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 12 52  1  1
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 11 51  1  6
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.191  -0.073  -6.433  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.138   0.154  -4.928  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320  -0.904  -4.146  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.327  -0.584  -2.626  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.726  -0.633  -1.991  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.750  -0.531  -0.441  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.114  -1.782   0.174  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.121   0.787   0.088  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.784   2.046  -0.543  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.683   3.175   0.491  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.792   2.598   1.582  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.808   3.272   2.960  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.463   4.759   2.843  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.315   5.421   4.190  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.722   6.561   4.397  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.435   4.674   5.239  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.233   5.412   6.025  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.989   4.785   7.130  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.730   5.475   7.824  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.770   3.318   7.407  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.431   2.559   6.128  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.240   3.172   5.335  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.071   2.916   6.114  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.206   2.545   3.892  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.001   1.009   3.885  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.101   0.399   2.476  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.169   1.096   1.617  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.579   0.821   2.194  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.125  -1.094  -4.706  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.000   0.158  -4.596  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.848  -2.285  -4.063  0.00  0.00           C+0
HETATM   32  H   UNK     0      -0.223   0.115  -6.905  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.504  -1.096  -6.667  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.913   0.613  -6.889  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.753   1.160  -4.728  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.174   0.143  -4.571  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.836  -1.866  -4.279  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.310  -1.304  -2.105  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.111   0.406  -2.464  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.220  -1.568  -2.286  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.345   0.172  -2.402  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.812  -0.544  -0.163  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.021  -1.732   0.157  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.435  -1.916   1.210  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.422  -2.686  -0.364  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.062   0.792  -0.210  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.838   1.873  -0.789  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.271   2.323  -1.471  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.257   4.081   0.048  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.677   3.431   0.876  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.241   2.683   1.204  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.815   3.199   3.384  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.259   5.281   2.300  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.473   4.911   2.292  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.345   6.487   5.921  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.693   2.905   7.830  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.979   3.219   8.156  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.224   1.515   6.391  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.326   2.550   5.490  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.206   1.853   6.340  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.081   3.447   7.074  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.954   3.254   5.564  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.202   2.711   3.450  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.835   0.520   4.397  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.902   0.742   4.447  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.881   0.476   1.990  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.309  -0.669   2.581  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.774  -0.255   2.250  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.373   1.262   1.584  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.705   1.213   3.207  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.042  -1.343  -5.771  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.976  -0.017  -5.062  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.180   0.437  -3.553  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.546   1.012  -5.106  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.768  -2.513  -4.614  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.134  -2.084  -3.026  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.220  -3.181  -4.083  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35   36                                             
CONECT    3    4   29    2   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6    8    7    5   42                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   27   46                                             
CONECT    9   10    8   47   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   12   27   10   51                                             
CONECT   12   11   13   24   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   22   14   17                                                  
CONECT   17   18   16   55                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   21   56   57                                             
CONECT   21   22   20   58   59                                             
CONECT   22   21   16   24   23                                             
CONECT   23   22   60   61   62                                             
CONECT   24   25   22   12   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   26   11    8   28                                             
CONECT   28   27   68   69   70                                             
CONECT   29    3   30   31   71                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   75   76   77                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -1.1914   -0.0732   -6.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.1536   -4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.9044   -4.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3268   -0.5844   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.6325   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.5307   -0.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7818    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.7868    0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837    2.0455   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    3.1748    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.5982    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8083    3.2720    2.9599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4627    4.7591    2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    5.4209    4.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    6.5615    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    4.6739    5.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    5.4124    6.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    4.7845    7.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    5.4751    7.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.3178    7.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.5592    6.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    3.1719    5.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707    2.9160    6.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.5451    3.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.0088    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.3991    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.0964    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5787    0.8214    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.0940   -4.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9998    0.1579   -4.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.2846   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.1154   -6.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.0957   -6.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.6132   -6.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.1600   -4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.1432   -4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.8661   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.3036   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.4064   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -1.5680   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1723   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5441   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.7325    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.9157    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.6857   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.7924   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.8734   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    2.3233   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    4.0807    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    3.4309    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    2.6831    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    3.1993    3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    5.2809    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    4.9107    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    6.4870    5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.9053    7.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    3.2185    8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.5149    6.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    2.5495    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.8534    6.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.4469    7.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    3.2544    5.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.7114    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.5197    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.7422    4.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.4757    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.6691    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.2546    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    1.2622    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    1.2132    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.3433   -5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -0.0165   -5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.4368   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.0120   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -2.5128   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -2.0838   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.1813   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 22 16  1  0
 24 25  1  0
 12 11  1  0
 27 26  1  0
 26 25  1  0
 27 11  1  0
  8  6  1  0
  6  7  1  0
 20 18  1  0
 11 10  1  0
 10  9  1  0
  8  9  1  0
  8 27  1  0
 22 24  1  0
 27 28  1  1
 16 14  1  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 12 13  1  0
  3  4  1  0
 18 19  2  0
  3 29  1  0
 20 21  1  0
 29 30  1  0
 22 23  1  1
 29 31  1  0
 24 12  1  0
 14 15  2  0
 18 17  1  0
  3  2  1  0
 17 16  2  0
  2  1  1  0
  8 46  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
 20 56  1  0
 20 57  1  0
 17 55  1  0
 21 58  1  0
 21 59  1  0
 13 53  1  0
 13 54  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 12 52  1  1
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 11 51  1  6
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

Traditional Name

(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=O)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1

InChI Key

UVFOCYGYACXLAY-ZDQUCUCBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aristolochia heterophylla	LOTUS Database	35616633
Aristolochia heterophylla Hemsl	Plant	KNApSAcK
Arnebia euchroma	LOTUS Database	35616633
Beilschmiedia tsangii	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Chorisia insignis	-	KNApSAcK
Chorisia speciosa	-	KNApSAcK
Clitoria ternata	Plant	KNApSAcK
Conium maculatum	LOTUS Database	35616633
Dictamnus albus	LOTUS Database	35616633
Dictamnus angustifolius	Plant	KNApSAcK
Diospyros eriantha	Plant	KNApSAcK
Etlingera elatior	LOTUS Database	35616633
Euonymus alatus	Plant	KNApSAcK
Friesodielsia velutina	LOTUS Database	35616633
Gleditsia sinensis	JEOL database	Lim, J.-C., et al, Chem. Pharm. Bull. 53, 561 (2005)
Gleditsia sinensis LAM.	Plant	KNApSAcK
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ligularia dentata	LOTUS Database	35616633
Ligularia dentata Hara	Plant	KNApSAcK
Miconia trailii	Plant	KNApSAcK
Miconia traillii	LOTUS Database	35616633
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phyllostachys edulis	FooDB	KNAPSACK
Polygonum chinensis L.	Plant	KNApSAcK
Ranunculus sceleratus	LOTUS Database	35616633
Sambucus ebulus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
6-oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Cyclic ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	6.2	ALOGPS
logP	7.74	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.41 m³·mol⁻¹	ChemAxon
Polarizability	53.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

4590249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5490007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ibrakaw AS, Omoruyi SI, Ekpo OE, Hussein AA: Neuroprotective Activities of Boophone haemanthoides (Amaryllidaceae) Extract and Its Chemical Constituents. Molecules. 2020 Nov 17;25(22). pii: molecules25225376. doi: 10.3390/molecules25225376. [PubMed:33212961 ]
Nguyen HT, Ho DV, Vo HQ, Le AT, Nguyen HM, Kodama T, Ito T, Morita H, Raal A: Antibacterial activities of chemical constituents from the aerial parts of Hedyotis pilulifera. Pharm Biol. 2017 Dec;55(1):787-791. doi: 10.1080/13880209.2017.1279673. [PubMed:28103726 ]
Khedr AI, Ibrahim SR, Mohamed GA, Ahmed HE, Ahmad AS, Ramadan MA, El-Baky AE, Yamada K, Ross SA: New ursane triterpenoids from Ficus pandurata and their binding affinity for human cannabinoid and opioid receptors. Arch Pharm Res. 2016 Jul;39(7):897-911. doi: 10.1007/s12272-016-0784-y. Epub 2016 Jun 27. [PubMed:27350550 ]
Jiang JS, Zhan ZL, Feng ZM, Yang YN, Zhang PC: [Study on the chemical constituents from Cyathea spinulosa]. Zhong Yao Cai. 2012 Apr;35(4):568-70. [PubMed:23019903 ]
Lim, J.-C., et al. (2005). Lim, J.-C., et al, Chem. Pharm. Bull. 53, 561 (2005). Chem. Pharm. Bull..

Showing NP-Card for stigmast-4-ene-3,6-dione (NP0028064)

MOL for NP0028064 (stigmast-4-ene-3,6-dione)

3D MOL for NP0028064 (stigmast-4-ene-3,6-dione)

3D SDF for NP0028064 (stigmast-4-ene-3,6-dione)

3D-SDF for NP0028064 (stigmast-4-ene-3,6-dione)

PDB for NP0028064 (stigmast-4-ene-3,6-dione)

3D PDB for NP0028064 (stigmast-4-ene-3,6-dione)

SMILES for NP0028064 (stigmast-4-ene-3,6-dione)

INCHI for NP0028064 (stigmast-4-ene-3,6-dione)

Structure for NP0028064 (stigmast-4-ene-3,6-dione)

3D Structure for NP0028064 (stigmast-4-ene-3,6-dione)