NP-MRD: Showing NP-Card for (3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate (NP0176241)

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Record Information

Version

2.0

Created at

2022-09-03 13:52:02 UTC

Updated at

2022-09-03 13:52:02 UTC

NP-MRD ID

NP0176241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate

Description

Cavalerol D belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. (3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate is found in Eurycorymbus cavaleriei. Based on a literature review very few articles have been published on Cavalerol D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215522D          

 41 46  0  0  1  0            999 V2000
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3425   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4077    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  6  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
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 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 18 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END

     RDKit          3D

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   -2.1615    4.9064    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4727    0.0741   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2579   -2.7913   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  2  1  2  3
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 41 89  1  0
 41 90  1  0
 41 91  1  0
M  END


  Mrv1652309032215522D          

 41 46  0  0  1  0            999 V2000
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3425   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1595    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  6  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 18 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0176241

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O5/c1-20(2)23-13-16-33(4)24(23)14-18-35(6)27(33)19-26(38)30-34(5)17-15-25(37)21(3)28(34)29(39)31(36(30,35)7)41-32(40)22-11-9-8-10-12-22/h8-12,23-31,37-39H,1,3,13-19H2,2,4-7H3/t23-,24-,25-,26+,27+,28+,29-,30+,31-,33-,34-,35+,36-/m0/s1

> <INCHI_KEY>
LIXFWXURYMYQRO-ZDESIRECSA-N

> <FORMULA>
C36H50O5

> <MOLECULAR_WEIGHT>
562.791

> <EXACT_MASS>
562.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.44763835022252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,9S,10R,12R,13R,14R,17S,19R,20S,21R)-12,17,20-trihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-21-yl benzoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.7591276576666655

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511211519335284

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.728644857331908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842916080315459

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
160.42519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,9S,10R,12R,13R,14R,17S,19R,20S,21R)-12,17,20-trihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-21-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.941   2.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.187   4.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.373  -1.944   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.166   3.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.164   4.759   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.244   4.712   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.494   6.057   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.955   6.081   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.285   7.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.535   8.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.325  10.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.865  10.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.615   8.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.824   7.356   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   18   12   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₅

Average Mass

562.7910 Da

Monoisotopic Mass

562.36582 Da

IUPAC Name

(1R,2R,5S,6R,9S,10R,12R,13R,14R,17S,19R,20S,21R)-12,17,20-trihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-21-yl benzoate

Traditional Name

(1R,2R,5S,6R,9S,10R,12R,13R,14R,17S,19R,20S,21R)-12,17,20-trihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-21-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H50O5/c1-20(2)23-13-16-33(4)24(23)14-18-35(6)27(33)19-26(38)30-34(5)17-15-25(37)21(3)28(34)29(39)31(36(30,35)7)41-32(40)22-11-9-8-10-12-22/h8-12,23-31,37-39H,1,3,13-19H2,2,4-7H3/t23-,24-,25-,26+,27+,28+,29-,30+,31-,33-,34-,35+,36-/m0/s1

InChI Key

LIXFWXURYMYQRO-ZDESIRECSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eurycorymbus cavaleriei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

6-hydroxysteroids

Alternative Parents

Substituents

6-hydroxysteroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.08	ALOGPS
logP	5.76	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	160.43 m³·mol⁻¹	ChemAxon
Polarizability	65.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate (NP0176241)

MOL for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

3D MOL for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

3D SDF for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

3D-SDF for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

PDB for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

3D PDB for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

SMILES for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

INCHI for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

Structure for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)

3D Structure for NP0176241 ((3r,3as,5ar,5br,6r,7s,7ar,9s,11ar,11br,12r,13ar,13bs)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl benzoate)