NP-MRD: Showing NP-Card for 5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0176620)

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Record Information

Version

2.0

Created at

2022-09-03 14:18:55 UTC

Updated at

2022-09-03 14:18:55 UTC

NP-MRD ID

NP0176620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

5-{[5-(Acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Hebeloma laterinum. Based on a literature review very few articles have been published on 5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216182D          

 48 52  0  0  0  0            999 V2000
    5.0884   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399    2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    5.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  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  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 48  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    7.3443    2.5509   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    2.3886   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    2.9023   -0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.6821   -1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    1.4480   -1.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6789    0.0153   -0.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6252   -0.3321    0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9021    1.2034   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    2.6554   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 46103  1  0
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 33 86  1  6
 32 84  1  0
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 31 82  1  0
 31 83  1  0
 30 79  1  0
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 34 87  1  1
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 35 89  1  0
 36 90  1  0
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 37 92  1  6
 43100  1  1
 44101  1  0
 39 93  1  0
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 39 95  1  0
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 27 73  1  0
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 10 54  1  0
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 12 56  1  0
 12 57  1  0
 12 58  1  0
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 14 60  1  0
 14 61  1  0
 17 62  1  0
M  END


  Mrv1652309032216182D          

 48 52  0  0  0  0            999 V2000
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    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399    2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    5.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  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  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(CC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C1(C)C)OC(=O)CC(C)(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O10/c1-21(39)46-31-26(47-30(42)20-35(6,45)19-29(40)41)18-36(7)24-15-17-37(8)23(22-10-13-28(34(4,5)44)48-32(22)43)14-16-38(37,9)25(24)11-12-27(36)33(31,2)3/h22-23,26-28,31-32,43-45H,10-20H2,1-9H3,(H,40,41)

> <INCHI_KEY>
RVPGLMCNLJJUEA-UHFFFAOYSA-N

> <FORMULA>
C38H60O10

> <MOLECULAR_WEIGHT>
676.888

> <EXACT_MASS>
676.418648132

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.55490158360254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
4.1730894083333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165480044415052

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7581625362856936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008398902096703

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
177.47750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.498  -0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.007   0.581   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.437   4.926   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.430   6.104   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.748   4.723   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.205   1.691   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.992   2.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.985   4.113   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.501   3.842   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.462   5.562   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.503   7.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.448   8.740   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.232   9.686   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.664   7.795   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.393   9.956   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.494   6.730   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.381   4.833   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   26                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   48                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25    5   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30   31   45                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   37   43                                                       
CONECT   43   42   34   44                                                  
CONECT   44   43                                                            
CONECT   45   33   29   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   21                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₈H₆₀O₁₀

Average Mass

676.8880 Da

Monoisotopic Mass

676.41865 Da

IUPAC Name

5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-{[5-(acetyloxy)-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(CC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C1(C)C)OC(=O)CC(C)(O)CC(O)=O

InChI Identifier

InChI=1S/C38H60O10/c1-21(39)46-31-26(47-30(42)20-35(6,45)19-29(40)41)18-36(7)24-15-17-37(8)23(22-10-13-28(34(4,5)44)48-32(22)43)14-16-38(37,9)25(24)11-12-27(36)33(31,2)3/h22-23,26-28,31-32,43-45H,10-20H2,1-9H3,(H,40,41)

InChI Key

RVPGLMCNLJJUEA-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
Hebeloma laterinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Steroid
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.17	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.48 m³·mol⁻¹	ChemAxon
Polarizability	76.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163052146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0176620)

MOL for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0176620 (5-{[7-(acetyloxy)-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)