NP-MRD: Showing NP-Card for 24-methylenecholesta-2,4,6-trien-19-ol (NP0033214)

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Record Information

Version

2.0

Created at

2021-06-19 23:49:10 UTC

Updated at

2021-06-30 00:02:51 UTC

NP-MRD ID

NP0033214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-methylenecholesta-2,4,6-trien-19-ol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL251693 belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 24-methylenecholesta-2,4,6-trien-19-ol is found in Nephthea erecta. 24-methylenecholesta-2,4,6-trien-19-ol was first documented in 2007 (Cheng, S. -Y., et al.). Based on a literature review very few articles have been published on CHEMBL251693.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101493D          

 71 74  0  0  0  0            999 V2000
    5.8253   -1.6705    3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -1.3706    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.4121    2.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5742    0.2488    3.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4436    1.2467    2.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0375    2.4548    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.5817    2.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921   -0.6455    2.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 71  1  0  0  0  0
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
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  6 37  1  0
  6 38  1  0
  6 39  1  0
  1 30  1  0
  1 31  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END


  Mrv1652306202101493D          

 71 74  0  0  0  0            999 V2000
    5.8253   -1.6705    3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -1.3706    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.4121    2.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5742    0.2488    3.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4436    1.2467    2.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0375    2.4548    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.5817    2.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921   -0.6455    2.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7516    2.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9479    0.2660    1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3581    0.7553    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3226   -0.3634    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3082   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.8543   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    0.7873   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    1.9070   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6331    2.1445   -0.6832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4368    2.9301    0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6229    3.5500   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.7125   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2439    2.8688    0.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1287    2.3664    0.6572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0083    1.4207    1.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4730    2.2190    3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -2.0184    1.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2093   -2.8969    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -0.9869    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -2.3607    3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.2477    4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.9652    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.3789    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.5292    4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.7896    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    1.6143    3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    2.2338    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3139    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    2.7733    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.2148    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.5577    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -0.5347    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7755    1.2932    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8804   -1.1681   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -0.1215   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6743    3.7841   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    2.7667   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7350    2.2876    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    3.7378    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7488    1.1325   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    3.4663   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    3.5512    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    1.8492   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    3.2388    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4582    2.6699    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -2.6828    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.3039   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -3.4593   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -3.6212    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -0.3386    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -0.3530   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.4884   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0  0  0  0
 14 13  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 25  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  2  0  0  0  0
 19 20  1  1  0  0  0
 12 11  1  0  0  0  0
 11 46  1  1  0  0  0
 22 11  1  0  0  0  0
 25 26  1  1  0  0  0
 15 14  2  0  0  0  0
  7  5  1  0  0  0  0
 19 18  1  0  0  0  0
  5  4  1  0  0  0  0
 19 14  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2 27  1  0  0  0  0
 11 10  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 10  1  0  0  0  0
  2  1  2  3  0  0  0
 17 16  2  0  0  0  0
 27 29  1  0  0  0  0
 17 18  1  0  0  0  0
 10 45  1  6  0  0  0
 16 15  1  0  0  0  0
 22 57  1  6  0  0  0
 17 51  1  0  0  0  0
 16 50  1  0  0  0  0
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 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 13 48  1  0  0  0  0
 12 47  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 23 58  1  0  0  0  0
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  9 43  1  0  0  0  0
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  8 42  1  0  0  0  0
  7 40  1  6  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
  5 36  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 21 56  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
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  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C(C([H])=C([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(=C([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@]13[H])=C([H])C([H])=C([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-19(2)20(3)9-10-21(4)24-13-14-25-23-12-11-22-8-6-7-16-28(22,18-29)26(23)15-17-27(24,25)5/h6-8,11-12,19,21,23-26,29H,3,9-10,13-18H2,1-2,4-5H3/t21-,23+,24-,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
ULVOHMDXTRQASQ-ZDAAFACHSA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.643

> <EXACT_MASS>
394.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.71069319678703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,10S,11S,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6,8-trien-2-yl]methanol

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
6.434366373

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.259336926882767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9357660281814778

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.28099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,10S,11S,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6,8-trien-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    5.8253   -1.6705    3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -1.3706    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.4121    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.2488    3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.2467    2.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0375    2.4548    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.5817    2.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921   -0.6455    2.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7516    2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.2660    1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3581    0.7553    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3226   -0.3634    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3082   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.8543   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    0.7873   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    1.9070   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    2.9618   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    3.0423   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    2.1445   -0.6832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4368    2.9301    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    3.5500   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.7125   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2439    2.8688    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.3664    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.4207    1.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4730    2.2190    3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3643    3.3139    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7466   -0.1215   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6290    1.8492   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    3.2388    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.5994    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.0418    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    2.6699    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -2.6828    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.3039   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -3.4593   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -3.6212    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -0.3386    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -0.3530   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.4884   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0
 14 13  1  0
  9  8  1  0
  8  7  1  0
  7 25  1  0
 10  9  1  0
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 12 11  1  0
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 15 14  2  0
  7  5  1  0
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  2  1  2  3
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 29 69  1  0
 29 70  1  0
 29 71  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       5.825  -1.671   3.750  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.428  -1.371   2.499  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.288  -0.412   2.177  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.574   0.249   3.370  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.444   1.247   2.994  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.038   2.455   2.264  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.280   0.582   2.210  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.692  -0.646   2.965  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.789  -0.752   2.575  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.948   0.266   1.454  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.358   0.755   1.093  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.323  -0.363   0.791  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.235  -0.308  -0.190  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.410   0.854  -1.043  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.207   0.787  -2.126  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.382   1.907  -3.017  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.559   2.962  -2.963  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.445   3.042  -1.954  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.633   2.144  -0.683  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.437   2.930   0.404  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.623   3.550  -0.088  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.226   1.712  -0.131  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.244   2.869   0.167  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.129   2.366   0.657  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.008   1.421   1.868  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.473   2.219   3.105  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.145  -2.018   1.313  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.209  -2.897   0.479  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.850  -0.987   0.429  0.00  0.00           C+0
HETATM   30  H   UNK     0       6.644  -2.361   3.935  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.359  -1.248   4.633  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.545  -0.965   1.594  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.684   0.379   1.532  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.162  -0.529   4.024  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.314   0.790   3.976  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.049   1.614   3.951  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.236   2.234   1.210  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.364   3.314   2.314  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.978   2.773   2.726  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.687   0.215   1.257  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.232  -1.558   2.687  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.772  -0.535   4.052  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.037  -1.767   2.249  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.429  -0.512   3.431  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.538  -0.216   0.550  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.776   1.293   1.952  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.286  -1.254   1.413  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.880  -1.168  -0.359  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.747  -0.122  -2.381  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.173   1.853  -3.759  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.674   3.784  -3.663  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.525   2.767  -2.485  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.323   4.089  -1.649  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.735   2.288   1.239  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.831   3.738   0.823  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.128   2.862  -0.558  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.749   1.133  -0.940  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.077   3.466  -0.736  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.665   3.551   0.911  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.629   1.849  -0.172  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.744   3.239   0.893  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.537   1.599   4.005  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.214   3.042   3.329  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.458   2.670   2.961  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.930  -2.683   1.701  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.461  -2.304  -0.058  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.779  -3.459  -0.269  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.683  -3.621   1.110  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.503  -0.339   1.023  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.137  -0.353  -0.109  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.472  -1.488  -0.321  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3   27    1                                                  
CONECT    3    4    2   32   33                                             
CONECT    4    5    3   34   35                                             
CONECT    5    7    4    6   36                                             
CONECT    6    5   37   38   39                                             
CONECT    7    8   25    5   40                                             
CONECT    8    9    7   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   25   45                                             
CONECT   11   12   46   22   10                                             
CONECT   12   13   11   47                                                  
CONECT   13   14   12   48                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   49                                                  
CONECT   16   17   15   50                                                  
CONECT   17   16   18   51                                                  
CONECT   18   19   17   52   53                                             
CONECT   19   22   20   18   14                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   56                                                       
CONECT   22   19   11   23   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   25   23   60   61                                             
CONECT   25    7   26   24   10                                             
CONECT   26   25   62   63   64                                             
CONECT   27    2   28   29   65                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   69   70   71                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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   -2.3581    0.7553    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3226   -0.3634    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2070    0.7873   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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  7  5  1  0
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  5  4  1  0
 19 14  1  0
  4  3  1  0
  3  2  1  0
 22 23  1  0
  2 27  1  0
 11 10  1  0
 27 28  1  0
 25 24  1  0
 20 21  1  0
 24 23  1  0
  5  6  1  0
 25 10  1  0
  2  1  2  3
 17 16  2  0
 27 29  1  0
 17 18  1  0
 10 45  1  6
 16 15  1  0
 22 57  1  6
 17 51  1  0
 16 50  1  0
 15 49  1  0
 18 52  1  0
 18 53  1  0
 13 48  1  0
 12 47  1  0
 24 60  1  0
 24 61  1  0
 23 58  1  0
 23 59  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  7 40  1  6
 20 54  1  0
 20 55  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
  5 36  1  1
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
 27 65  1  1
 28 66  1  0
 28 67  1  0
 28 68  1  0
 21 56  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  1 30  1  0
  1 31  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O

Average Mass

394.6430 Da

Monoisotopic Mass

394.32357 Da

IUPAC Name

[(1S,2S,10S,11S,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6,8-trien-2-yl]methanol

Traditional Name

[(1S,2S,10S,11S,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6,8-trien-2-yl]methanol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C(C([H])=C([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(=C([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@]13[H])=C([H])C([H])=C([H])C2([H])[H]

InChI Identifier

InChI=1S/C28H42O/c1-19(2)20(3)9-10-21(4)24-13-14-25-23-12-11-22-8-6-7-16-28(22,18-29)26(23)15-17-27(24,25)5/h6-8,11-12,19,21,23-26,29H,3,9-10,13-18H2,1-2,4-5H3/t21-,23+,24-,25+,26+,27-,28-/m1/s1

InChI Key

ULVOHMDXTRQASQ-ZDAAFACHSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litophyton erectum	JEOL database	Cheng, S. -Y., et al, J. Nat. Prod. 70, 1449 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
19-hydroxysteroid
Hydroxysteroid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	6.82	ALOGPS
logP	6.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.26	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.28 m³·mol⁻¹	ChemAxon
Polarizability	49.71 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

23311705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23642714

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, S. -Y., et al. (2007). Cheng, S. -Y., et al, J. Nat. Prod. 70, 1449 (2007). J. Nat. Prod..

Showing NP-Card for 24-methylenecholesta-2,4,6-trien-19-ol (NP0033214)

MOL for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

3D MOL for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

3D SDF for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

3D-SDF for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

PDB for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

3D PDB for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

SMILES for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

INCHI for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

Structure for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)

3D Structure for NP0033214 (24-methylenecholesta-2,4,6-trien-19-ol)