NP-MRD: Showing NP-Card for Agosterol E (NP0026561)

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Record Information

Version

1.0

Created at

2021-06-19 18:24:42 UTC

Updated at

2021-06-29 23:52:10 UTC

NP-MRD ID

NP0026561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agosterol E

Provided By

JEOL Database JEOL Logo

Description

Agosterol E is found in Acanthodendrilla sp. It was first documented in 2003 (Tsukamoto, S., et al.). Based on a literature review very few articles have been published on Agosterol E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120243D          

 93 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120243D          

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M  END
> <DATABASE_ID>
NP0026561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O8/c1-18(2)9-12-26(37)19(3)23-10-11-24-25-17-28(40-21(5)35)29-30(41-22(6)36)27(39-20(4)34)13-14-32(29,8)33(25,38)16-15-31(23,24)7/h17-19,23-24,26-30,37-38H,9-16H2,1-8H3/t19-,23+,24-,26+,27-,28-,29-,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
NWKRMGGGFWXFNQ-LVHOSSQSSA-N

> <FORMULA>
C33H52O8

> <MOLECULAR_WEIGHT>
576.771

> <EXACT_MASS>
576.366218634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.02286398329278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6R,7S,8S,11R,14R,15R)-5,6-bis(acetyloxy)-1-hydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.9379039426666655

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.477849934017097

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.807316711710847

> <JCHEM_PKA_STRONGEST_BASIC>
-0.840187558775728

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
153.73879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6R,7S,8S,11R,14R,15R)-5,6-bis(acetyloxy)-1-hydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    5.1979   -4.5224   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.3619    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -2.6278    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -3.2629    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -2.2271    0.9998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9252   -1.3605   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -0.9429    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.2260   -1.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7544    0.2049   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    1.2127   -3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.5285   -2.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8520    2.9854   -2.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9950    3.3149   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    3.3137   -3.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5481    4.7122   -3.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    2.5347   -4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    2.8419   -5.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    1.9553   -6.3183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0239    2.2289   -7.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.1694   -5.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.0684   -0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1806    2.1291   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    0.6433    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.0536    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.2609    1.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1242   -2.3119    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.8235    2.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   -0.6605    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -2.5036    3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -3.3088    4.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -4.3919    3.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7274   -5.1384    4.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -6.4095    4.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -7.0527    5.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -6.9615    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -3.7795    2.9973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1254   -2.9828    3.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -3.5813    4.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -2.5915    4.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -4.7515    3.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.8936    1.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0394   -4.3824   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -5.4505    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -4.5818   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.5912    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -1.1239   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.9400   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.6901   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.6422   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.7956   -4.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.1089   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.8490   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    3.6758   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    4.2688   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    2.5386   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    3.4181   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    3.1269   -4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    5.1955   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    2.8056   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    1.4581   -4.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    3.8983   -5.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    2.6935   -6.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    0.9030   -6.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    2.0399   -8.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    3.2682   -8.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.5784   -8.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    1.8569   -4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5437    3.2221   -5.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0249    1.5791   -6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.5384   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.7261    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.9714    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.5038    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.0346   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.7092    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -0.3858    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.2688    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.0147    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.0242    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.0089    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.7533    3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -3.1916    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -3.7790    5.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -2.6584    5.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -5.0532    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -6.4200    6.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -8.0145    5.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -7.2206    6.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -4.5914    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -2.2772    5.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.7304    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   -3.0590    5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -3.6097    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0
 25 27  1  0
 21 11  1  0
 27 41  1  0
 23 21  1  0
 14 16  1  0
 18 19  1  0
 30 31  1  0
 25 26  1  6
 12 14  1  0
  8 47  1  6
 41  5  1  0
 21 22  1  1
 11 12  1  0
  5  6  1  0
 12 13  1  0
  6  7  2  0
 11 52  1  6
 25  7  1  0
 31 32  1  0
 16 17  1  0
 36 37  1  0
 32 33  1  0
 17 18  1  0
 33 34  1  0
 25 24  1  0
 33 35  2  0
  7  8  1  0
 37 38  1  0
 23 24  1  0
 38 40  2  0
 21  8  1  0
 38 39  1  0
 30 29  1  0
 41 93  1  6
 31 36  1  0
  5  4  1  0
  8  9  1  0
  4  2  1  0
  9 10  1  0
  2  3  2  0
 36 41  1  0
  2  1  1  0
 27 28  1  1
 18 20  1  0
 11 10  1  0
 14 15  1  0
 12 53  1  1
 14 57  1  6
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  6
 19 64  1  0
 19 65  1  0
 19 66  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  6
 36 89  1  6
 29 81  1  0
 29 82  1  0
  5 45  1  1
  6 46  1  0
 24 75  1  0
 24 76  1  0
  9 48  1  0
  9 49  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 10 50  1  0
 10 51  1  0
 23 73  1  0
 23 74  1  0
 26 77  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 15 58  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       5.198  -4.522  -0.207  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.626  -3.362   0.548  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.276  -2.628   1.279  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.292  -3.263   0.300  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.577  -2.227   1.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.925  -1.361  -0.044  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.644  -0.943   0.003  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.033  -0.226  -1.145  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.754   0.205  -2.380  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.165   1.213  -3.079  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.332   1.529  -2.101  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.852   2.985  -2.266  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.995   3.315  -1.296  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.262   3.314  -3.734  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.548   4.712  -3.838  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.485   2.535  -4.245  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.783   2.842  -5.721  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.893   1.955  -6.318  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.024   2.229  -7.819  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.244   2.169  -5.634  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.771   1.068  -0.717  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.181   2.129  -0.114  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.838   0.643   0.314  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.205  -0.054   1.533  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.287  -1.261   1.181  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.124  -2.312   0.668  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.503  -1.823   2.450  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.218  -0.661   3.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.469  -2.504   3.459  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.242  -3.309   4.546  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.122  -4.392   3.924  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.727  -5.138   4.996  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.104  -6.410   4.676  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.786  -7.053   5.845  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.894  -6.962   3.606  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.192  -3.780   2.997  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.125  -2.983   3.757  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.284  -3.581   4.147  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.148  -2.591   4.867  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.585  -4.752   3.960  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.526  -2.894   1.917  0.00  0.00           C+0
HETATM   42  H   UNK     0       5.039  -4.382  -1.279  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.732  -5.450   0.134  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.274  -4.582  -0.019  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.256  -1.591   1.578  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.551  -1.124  -0.901  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.786  -0.940  -1.520  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.701   0.690  -2.115  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.989  -0.642  -3.033  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.557   0.796  -4.013  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.412   2.109  -3.334  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.158   0.849  -2.353  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.034   3.676  -2.018  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.473   4.269  -1.542  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.767   2.539  -1.306  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.624   3.418  -0.274  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.417   3.127  -4.405  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.744   5.196  -3.584  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.363   2.806  -3.650  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.322   1.458  -4.136  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.058   3.898  -5.831  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.864   2.693  -6.303  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.607   0.903  -6.193  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.076   2.040  -8.334  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.313   3.268  -8.010  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.782   1.578  -8.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.214   1.857  -4.586  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.544   3.222  -5.669  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.025   1.579  -6.125  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.871   2.538  -0.858  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.797   1.726   0.696  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.383   2.971   0.300  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.407   1.504   0.675  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.566  -0.035  -0.150  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.658   0.709   2.093  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.024  -0.386   2.183  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.986  -2.269   1.112  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.785  -0.015   2.518  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.499  -0.024   3.723  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.909  -1.009   3.965  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.111  -1.753   3.936  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.143  -3.192   2.935  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.504  -3.779   5.199  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.831  -2.658   5.203  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.466  -5.053   3.341  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.606  -6.420   6.193  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.204  -8.014   5.535  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.063  -7.221   6.647  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.732  -4.591   2.495  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.658  -2.277   5.791  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.342  -1.730   4.222  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.105  -3.059   5.116  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.959  -3.610   1.301  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   41    6    4   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6   25    8                                                  
CONECT    8   47    7   21    9                                             
CONECT    9    8   10   48   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   21   12   52   10                                             
CONECT   12   14   11   13   53                                             
CONECT   13   12   54   55   56                                             
CONECT   14   16   12   15   57                                             
CONECT   15   14   58                                                       
CONECT   16   14   17   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   19   17   20   63                                             
CONECT   19   18   64   65   66                                             
CONECT   20   18   67   68   69                                             
CONECT   21   11   23   22    8                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   73   74                                             
CONECT   24   25   23   75   76                                             
CONECT   25   27   26    7   24                                             
CONECT   26   25   77                                                       
CONECT   27   29   25   41   28                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   81   82                                             
CONECT   30   31   29   83   84                                             
CONECT   31   30   32   36   85                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   86   87   88                                             
CONECT   35   33                                                            
CONECT   36   37   31   41   89                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38   90   91   92                                             
CONECT   40   38                                                            
CONECT   41   27    5   93   36                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₈

Average Mass

576.7710 Da

Monoisotopic Mass

576.36622 Da

IUPAC Name

(1S,2S,5S,6R,7S,8S,11R,14R,15R)-5,6-bis(acetyloxy)-1-hydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

Traditional Name

(1S,2S,5S,6R,7S,8S,11R,14R,15R)-5,6-bis(acetyloxy)-1-hydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C33H52O8/c1-18(2)9-12-26(37)19(3)23-10-11-24-25-17-28(40-21(5)35)29-30(41-22(6)36)27(39-20(4)34)13-14-32(29,8)33(25,38)16-15-31(23,24)7/h17-19,23-24,26-30,37-38H,9-16H2,1-8H3/t19-,23+,24-,26+,27-,28-,29-,30-,31+,32-,33+/m0/s1

InChI Key

NWKRMGGGFWXFNQ-LVHOSSQSSA-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
Acanthodendrilla sp.	JEOL database	Tsukamoto, S., et al, J. Nat. Prod. 66, 1181 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
Oxosteroid
16-oxosteroid
Hydroxysteroid
10-hydroxysteroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.83	ALOGPS
logP	3.94	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.74 m³·mol⁻¹	ChemAxon
Polarizability	66.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9988522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11813863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsukamoto, S., et al. (2003). Tsukamoto, S., et al, J. Nat. Prod. 66, 1181 (2003). J. Nat. Prod..

Showing NP-Card for Agosterol E (NP0026561)

MOL for NP0026561 (Agosterol E)

3D MOL for NP0026561 (Agosterol E)

3D SDF for NP0026561 (Agosterol E)

3D-SDF for NP0026561 (Agosterol E)

PDB for NP0026561 (Agosterol E)

3D PDB for NP0026561 (Agosterol E)

SMILES for NP0026561 (Agosterol E)

INCHI for NP0026561 (Agosterol E)

Structure for NP0026561 (Agosterol E)

3D Structure for NP0026561 (Agosterol E)