NP-MRD: Showing NP-Card for (4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate (NP0330127)

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Record Information

Version

2.0

Created at

2022-09-12 15:11:00 UTC

Updated at

2022-09-12 15:11:00 UTC

NP-MRD ID

NP0330127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate

Description

Hyrtial belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hyrtial is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate is found in Hyrtios erectus. (4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate was first documented in 1985 (PMID: 3838939). Based on a literature review a small amount of articles have been published on hyrtial (PMID: 11076554) (PMID: 3572416).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217112D          

 29 32  0  0  1  0            999 V2000
    0.4444    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7946   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 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
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
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   -3.1747    3.0954    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.8997    2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6909   -1.9840    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.1379   -0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0593   -1.7402   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.2627    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2744   -2.5603   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.7533    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -1.6917    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -1.8640    2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -2.9719    2.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.3275    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -0.1793   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1013   -0.2506   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    5.1440    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    4.2937   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    3.9526    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.1295    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2523    0.4389    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8931    1.0766   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9573    2.3703   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2956    1.5950    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.4351    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -1.3506   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    0.3344   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.9804   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.4556    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.8316    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -1.9719    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.0560    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -2.2851    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -2.2954   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.5996    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -3.0528    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.0765   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -2.4815   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -2.4076   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.2855    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -3.4265   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.4400   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0835   -0.7981   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.7025   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
  4  5  1  0
  5  6  1  0
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  8  9  1  6
  8 10  1  0
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 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
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 23 24  2  0
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 25 26  2  0
 28  5  1  0
 19  7  1  0
 28 21  1  0
 16  8  1  0
  1 30  1  0
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  1 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  7 36  1  1
  9 37  1  0
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  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
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 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 25 64  1  0
M  END


  Mrv1652309122217112D          

 29 32  0  0  1  0            999 V2000
    0.4444    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7946   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 21 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0330127

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1

> <INCHI_KEY>
PTMXVTMFEPDKJQ-GAZMYWJLSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.603

> <EXACT_MASS>
400.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49456211534704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate

> <JCHEM_LOGP>
5.277798731333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.36749501178386

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
116.40339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.830   6.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   4.844   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.375   2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.216  -1.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.346  -2.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.350  -0.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.699   0.188   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.838   3.389   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21    5   29                                             
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
(4AS,4BR,6R,6ar,10as,10BR,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate	ChEBI
12beta-Acetoxy-25-nor-16-scalaren-24-al	ChEBI
(4AS,4BR,6R,6ar,10as,10BR,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetic acid	Generator
12b-Acetoxy-25-nor-16-scalaren-24-al	Generator
12Β-acetoxy-25-nor-16-scalaren-24-al	Generator

Chemical Formula

C₂₆H₄₀O₃

Average Mass

400.6030 Da

Monoisotopic Mass

400.29775 Da

IUPAC Name

(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate

Traditional Name

(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1

InChI Key

PTMXVTMFEPDKJQ-GAZMYWJLSA-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
Hyrtios erectus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	5.28	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.4 m³·mol⁻¹	ChemAxon
Polarizability	47.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00046552

Chemspider ID

112732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126946

PDB ID

Not Available

ChEBI ID

132487

Good Scents ID

Not Available

References

General References

Miyaoka H, Nishijima S, Mitome H, Yamada Y: Three new scalarane sesterterpenoids from the Okinawan sponge Hyrtios erectus. J Nat Prod. 2000 Oct;63(10):1369-72. doi: 10.1021/np000115g. [PubMed:11076554 ]
Crews P, Bescansa P: Sesterterpenes from a common marine sponge, Hyrtios erecta. J Nat Prod. 1986 Nov-Dec;49(6):1041-52. doi: 10.1021/np50048a012. [PubMed:3572416 ]
Crews P, Bescansa P, Bakus GJ: A non-peroxide norsesterterpene from a marine sponge Hyrtios erecta. Experientia. 1985 May 15;41(5):690-1. doi: 10.1007/BF02007724. [PubMed:3838939 ]
LOTUS database [Link]

Showing NP-Card for (4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate (NP0330127)

MOL for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

3D MOL for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

3D SDF for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

3D-SDF for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

PDB for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

3D PDB for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

SMILES for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

INCHI for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

Structure for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)

3D Structure for NP0330127 ((4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate)