NP-MRD: Showing NP-Card for Corymbivillosol acetate (NP0065109)

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Record Information

Version

1.0

Created at

2022-04-28 09:23:01 UTC

Updated at

2022-04-28 09:23:01 UTC

NP-MRD ID

NP0065109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corymbivillosol acetate

Description

(2S,4aR,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aR)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Corymbivillosol acetate is found in Corymbium villosum. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on (2S,4aR,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aR)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211232D          

 52 55  0  0  1  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6850   -6.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  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
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 24 40  1  1  0  0  0
 20 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  4 44  1  6  0  0  0
  3 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
  -11.9081    4.4258   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8915    3.3510   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    2.6850   -2.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3081    1.9691    0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.4564    0.0485    1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9915   -0.5622    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.6370    0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4154    0.0591   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.4626   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.3832   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.0972   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    0.3638   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    0.5796   -2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -0.0370   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.0796   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.7752   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.5935   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.3477   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.3657   -1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.9174    0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -0.8201    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3185   -0.3151    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -0.0827    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471   -1.2645    0.8299 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7965   -2.1598    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2315    4.7149   -2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6826   -2.4656   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0180   -1.6854   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -2.1014   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812   -2.2046    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8567   -3.1689    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -2.7063   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.0306    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -3.2408    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -2.2654   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336   -1.1499   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8801   -0.2720    1.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8390    0.8865    1.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1530    0.4061    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1464    1.3684    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4001    0.1979   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6795   -1.5595   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.3654   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.7460   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -1.8163   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.8664   -3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.6669   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.2203   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -0.2811    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.6787   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.1776   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.8799    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    0.7105    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.1861    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4034    0.8161    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0883    3.3682    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8859    4.5993    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106    3.8667    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3082    2.0251   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    4.7543   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0518    3.8369   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    4.1056   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9854   -2.3777   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -1.9408   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -3.5276   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -2.9031   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.1990   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -0.6131   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7077   -3.7012    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52122  1  0
M  END


  Mrv1652304282211232D          

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   -0.0000   -9.0750    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  4 44  1  6  0  0  0
  3 45  1  1  0  0  0
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 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC\C(C)=C\COC(=O)CC(=O)O[C@H]3CC[C@]4(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]4C3(C)C)C(C)=CC[C@@H]2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O7/c1-29(22-26-46)12-16-34-31(3)15-19-37-43(8,9)39(21-25-45(34,37)11)52-41(49)28-40(48)50-27-23-30(2)13-17-35-32(4)14-18-36-42(6,7)38(51-33(5)47)20-24-44(35,36)10/h14-15,22-23,34-39,46H,12-13,16-21,24-28H2,1-11H3/b29-22+,30-23+/t34-,35-,36-,37-,38+,39+,44-,45-/m1/s1

> <INCHI_KEY>
SUSJWMBKQDLIRU-BDUNIADXSA-N

> <FORMULA>
C45H70O7

> <MOLECULAR_WEIGHT>
723.048

> <EXACT_MASS>
722.512154594

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.65203941400303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aR)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
9.180081809333334

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.33009959232616

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.532517743156294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170447203537087

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
210.43850000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aR)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.822 -11.014   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.545 -12.266   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.874 -13.914   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.151 -15.166   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   52                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   10   44                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   42   43                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33   40                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   25   31   38   39                                             
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   24                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   24                                                            
CONECT   41   20                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    4                                                            
CONECT   45    3   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   47                                                            
CONECT   52    2                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2S,4AR,5R,8as)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4as,6S,8ar)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioic acid	Generator

Chemical Formula

C₄₅H₇₀O₇

Average Mass

723.0480 Da

Monoisotopic Mass

722.51215 Da

IUPAC Name

Traditional Name

(2S,4aR,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aR)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC\C(C)=C\COC(=O)CC(=O)O[C@H]3CC[C@]4(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]4C3(C)C)C(C)=CC[C@@H]2C1(C)C

InChI Identifier

InChI=1S/C45H70O7/c1-29(22-26-46)12-16-34-31(3)15-19-37-43(8,9)39(21-25-45(34,37)11)52-41(49)28-40(48)50-27-23-30(2)13-17-35-32(4)14-18-36-42(6,7)38(51-33(5)47)20-24-44(35,36)10/h14-15,22-23,34-39,46H,12-13,16-21,24-28H2,1-11H3/b29-22+,30-23+/t34-,35-,36-,37-,38+,39+,44-,45-/m1/s1

InChI Key

SUSJWMBKQDLIRU-BDUNIADXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Corymbium villosum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Tricarboxylic acid or derivatives
Fatty alcohol
Fatty acyl
1,3-dicarbonyl compound
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	8.54	ALOGPS
logP	9.18	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	210.44 m³·mol⁻¹	ChemAxon
Polarizability	85.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163093908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ridge KM, Eriksson JE, Pekny M, Goldman RD: Roles of vimentin in health and disease. Genes Dev. 2022 Apr 1;36(7-8):391-407. doi: 10.1101/gad.349358.122. [PubMed:35487686 ]
Comabella M, Sastre-Garriga J, Carbonell-Mirabent P, Fissolo N, Tur C, Malhotra S, Pareto D, Aymerich FX, Rio J, Rovira A, Tintore M, Montalban X: Serum neurofilament light chain levels predict long-term disability progression in patients with progressive multiple sclerosis. J Neurol Neurosurg Psychiatry. 2022 Apr 29. pii: jnnp-2022-329020. doi: 10.1136/jnnp-2022-329020. [PubMed:35487685 ]
Wezenbeek E, Denolf S, Willems TM, Pieters D, Bourgois JG, Philippaerts RM, De Winne B, Wieme M, Van Hecke R, Markey L, Schuermans J, Witvrouw E, Verstockt S: Association between SARS-COV-2 infection and muscle strain injury occurrence in elite male football players: a prospective study of 29 weeks including three teams from the Belgian professional football league. Br J Sports Med. 2022 Apr 29. pii: bjsports-2021-104595. doi: 10.1136/bjsports-2021-104595. [PubMed:35487684 ]
Wagner JL, Smith KJ, Johnson C, Hilaire ML, Medina MS: Best Practices in Syllabus Design. Am J Pharm Educ. 2022 Apr 29:8995. doi: 10.5688/ajpe8995. [PubMed:35487683 ]
Ahlvik-Harju C: Finding more constructive ways forward in the debate over vaccines with increased disability cultural competence. Med Humanit. 2022 Apr 29. pii: medhum-2021-012342. doi: 10.1136/medhum-2021-012342. [PubMed:35487682 ]

Showing NP-Card for Corymbivillosol acetate (NP0065109)

MOL for NP0065109 (Corymbivillosol acetate)

3D MOL for NP0065109 (Corymbivillosol acetate)

3D SDF for NP0065109 (Corymbivillosol acetate)

3D-SDF for NP0065109 (Corymbivillosol acetate)

PDB for NP0065109 (Corymbivillosol acetate)

3D PDB for NP0065109 (Corymbivillosol acetate)

SMILES for NP0065109 (Corymbivillosol acetate)

INCHI for NP0065109 (Corymbivillosol acetate)

Structure for NP0065109 (Corymbivillosol acetate)

3D Structure for NP0065109 (Corymbivillosol acetate)