NP-MRD: Showing NP-Card for (3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0306524)

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Record Information

Version

2.0

Created at

2022-09-10 23:02:56 UTC

Updated at

2022-09-10 23:02:56 UTC

NP-MRD ID

NP0306524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bS)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Bruguiera cylindrica. Based on a literature review very few articles have been published on (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bS)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201022D          

 44 49  0  0  1  0            999 V2000
   -1.5987    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8892   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 14 37  1  0  0  0  0
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 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
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  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   11.9078    0.3433   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432   -0.9994   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 27 26  1  0
 26 24  1  0
 24 25  1  1
 24 23  1  0
 23 22  1  0
 22 21  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 38 11  1  0
 37 14  1  0
 21 33  1  0
 21 19  1  0
 24 32  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  6
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 37 93  1  6
 36 91  1  0
 36 92  1  0
 35 89  1  0
 35 90  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 32 85  1  1
 31 83  1  0
 31 84  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 27 75  1  0
 27 76  1  0
 26 73  1  0
 26 74  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 23 68  1  0
 23 69  1  0
 22 67  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 44102  1  0
M  END


  Mrv1652309112201022D          

 44 49  0  0  1  0            999 V2000
   -1.5987    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 14 37  1  0  0  0  0
 19 37  1  0  0  0  0
 16 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]3(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC=C43)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11+/t29-,31+,32+,33-,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
HKZGZNSIWGBZTM-CUFZQUIQSA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.9

> <EXACT_MASS>
602.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97552190613494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bS)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
9.975794965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967425802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245454176

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
179.91910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bS)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.984   1.485   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.444   1.485   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.674   0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.866   0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.636  -1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.176  -1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.486  -2.516   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.256  -1.183   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.576  -1.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.793  -5.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.078  -6.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.512  -0.977   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.260  -1.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.866  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.674  -2.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.444  -1.183   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.984  -1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   37                                             
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   37                                             
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   21   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   14   19                                                  
CONECT   38   16   11   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    5   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
(3S,4AR,6ar,8ar,12ar,12BS,14ar,14BS)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₅₈O₄

Average Mass

602.9000 Da

Monoisotopic Mass

602.43351 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]3(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC=C43)C2(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11+/t29-,31+,32+,33-,37-,38+,39-,40+/m0/s1

InChI Key

HKZGZNSIWGBZTM-CUFZQUIQSA-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
Bruguiera cylindrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162963905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0306524)

MOL for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0306524 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14bs)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)