NP-MRD: Showing NP-Card for ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate (NP0150186)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 06:12:58 UTC

Updated at

2022-09-02 06:12:58 UTC

NP-MRD ID

NP0150186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate

Description

Ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate is found in Penicillium javanicum. Based on a literature review very few articles have been published on ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208122D          

 31 32  0  0  0  0            999 V2000
    7.2647    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481    0.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4352   -0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4260    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0205    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0113    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7855    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5874   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2003    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4168   -1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6058   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3984    0.8943    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 31  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    8.1466   -1.6611    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471   -1.7129    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -2.1215   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -1.3599   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.3126    0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.8528   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.9104   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7352    0.3608   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5454   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.8149   -0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0534   -1.6247   -1.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.4923   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.1662   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    1.4858    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2580    2.4068    0.6788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1915    2.3516    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.8129    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    4.3106   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    3.4675   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    3.9153   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    3.1143   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.6803   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.2661   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9666   -0.0941   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.9335    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -0.4122    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -2.3958    0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6500   -3.0389   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.9875    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -2.7433    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.1439    0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1733   -1.7593    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -0.7127    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -2.5560    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -2.4863   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.7357   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.8337   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.8855   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.8580    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.0193   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.6067   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.6851   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.7709    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.5125   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.1612   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    0.2145   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.4732   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    2.1137   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.5596    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    2.1051    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.8573    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    2.9418    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    1.3197    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    4.5118    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.3662   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.9168   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    3.4186   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    3.1003   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    1.0693   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    1.7559   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.4639    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -2.5742    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -4.0301   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.3554   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -3.1229   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.5529    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -4.0824    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -2.4275    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -3.6878    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.9290    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    2.3438    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 23 31  1  0
 31 14  1  0
 31 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  1
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  1
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  1
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 27 62  1  1
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  1
M  END


  Mrv1652309022208122D          

 31 32  0  0  0  0            999 V2000
    7.2647    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481    0.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4352   -0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4260    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0205    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0113    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7855    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5874   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7947   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2003    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4168   -1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6058   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3984    0.8943    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 31  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CCCC(OC(=O)C(C)CC)C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-5-16(3)25(29)31-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-19(26)14-20(27)15-23(28)30-6-2/h8,10-11,16-17,19-22,24,26-27H,5-7,9,12-15H2,1-4H3

> <INCHI_KEY>
KCCMJEKBHKZTPK-UHFFFAOYSA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.589

> <EXACT_MASS>
436.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.4981280854237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.4533987039999983

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.467556856905695

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.726193982234662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465127893242

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
121.6437

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.561   3.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.150   2.737   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.260   1.669   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.890   0.174   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.739   2.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.849   1.029   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.479  -0.466   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.329   1.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.438   0.388   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.068  -1.107   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.918   0.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.288   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.767   2.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.137   4.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.028   5.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.617   4.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.727   3.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.357   2.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.466   1.029   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.096  -0.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.617  -0.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.507   0.174   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.028  -0.253   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.658  -1.748   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.178  -2.175   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.767  -2.815   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.397  -4.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.247  -2.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.357  -3.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.877   1.669   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   23   19   14                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoic acid	Generator

Chemical Formula

C₂₅H₄₀O₆

Average Mass

436.5890 Da

Monoisotopic Mass

436.28249 Da

IUPAC Name

ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate

Traditional Name

ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CCCC(OC(=O)C(C)CC)C12

InChI Identifier

InChI=1S/C25H40O6/c1-5-16(3)25(29)31-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-19(26)14-20(27)15-23(28)30-6-2/h8,10-11,16-17,19-22,24,26-27H,5-7,9,12-15H2,1-4H3

InChI Key

KCCMJEKBHKZTPK-UHFFFAOYSA-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
Penicillium javanicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.93	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.73	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	121.64 m³·mol⁻¹	ChemAxon
Polarizability	49.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

75051985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate (NP0150186)

MOL for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

3D MOL for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

3D SDF for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

3D-SDF for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

PDB for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

3D PDB for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

SMILES for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

INCHI for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

Structure for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)

3D Structure for NP0150186 (ethyl 3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoate)