NP-MRD: Showing NP-Card for ethyl lucidenate A (NP0043287)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:20 UTC

Updated at

2021-06-30 00:18:53 UTC

NP-MRD ID

NP0043287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl lucidenate A

Provided By

JEOL Database JEOL Logo

Description

Ethyl Lucidenate A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ethyl lucidenate A is found in Antrodia camphorata. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Ethyl Lucidenate A (PMID: 23517145) (PMID: 27466641) (PMID: 27253005) (PMID: 26389468).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 12 11  1  0
 10 11  1  0
 10 21  1  0
 33 34  1  0
 27 28  2  0
 34 16  1  0
 29 30  1  1
 17 16  2  0
 29 31  1  0
 29 32  1  0
 34 35  1  0
 23 25  1  0
 23 24  1  1
 23 32  1  0
 21 22  1  1
 18 19  2  0
 17 18  1  0
 12 13  2  0
 16 14  1  0
 10  8  1  0
 21 20  1  0
  8  7  1  0
 20 18  1  0
  8  9  1  0
 21 14  1  0
 14 15  1  6
 26 27  1  0
  7  6  1  0
 26 25  1  0
  6  4  1  0
 27 29  1  0
  4  3  1  0
 23 17  1  0
  3  2  1  0
 32 33  1  0
  4  5  2  0
 14 12  1  0
  2  1  1  0
 26 65  1  0
 26 66  1  0
 25 63  1  0
 25 64  1  0
 32 73  1  6
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 33 75  1  0
 34 76  1  1
 20 55  1  0
 20 56  1  0
 11 50  1  0
 11 51  1  0
 10 49  1  6
 30 67  1  0
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 30 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 35 77  1  0
 24 60  1  0
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  8 45  1  1
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 15 52  1  0
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  6 41  1  0
  6 42  1  0
  2 39  1  0
  2 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306212102443D          

 77 80  0  0  0  0            999 V2000
   -3.9917    2.0061   -5.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    0.6171   -4.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6767    0.0120   -5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.2298   -4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.8179   -3.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.7794   -5.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3266   -4.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6735   -1.2948   -3.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2395   -0.1849   -4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.7605   -2.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5883   -1.9185   -1.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7591   -1.2543   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -1.8527    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.2487   -0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8673    0.8738   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    1.0352    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.2504    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.6751   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    3.8191   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.6834   -1.7931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328    0.2386   -1.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9498   -0.2846   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.1820    1.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7527    2.9771    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    4.6864    1.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550    5.5905    2.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5559    5.1527    4.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    5.9837    4.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.6787    4.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4270    3.3819    5.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    3.4886    5.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    2.7824    3.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521    1.2855    3.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0396    0.4428    2.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7337   -0.7989    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.5102   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    2.6126   -4.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020    1.9551   -6.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    0.6883   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.0142   -4.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.5877   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -1.0211   -6.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -2.8664   -4.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -3.0885   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8518   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.3233   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.5621   -4.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.5952   -5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.2650   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -2.7004   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -2.3474   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.7981    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.3617   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.9346   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.7902   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0066   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.3071   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.3479   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.2964   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    3.2333    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9386    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6059    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    5.0837    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    4.8025    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    5.6249    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    6.6137    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.0676    6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.3702    5.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.5002    5.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    4.0583    6.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    3.8538    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.4407    5.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    2.9147    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    1.0388    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.9771    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.2698    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.4903    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 33 34  1  0  0  0  0
 27 28  2  0  0  0  0
 34 16  1  0  0  0  0
 29 30  1  1  0  0  0
 17 16  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 34 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  1  0  0  0
 23 32  1  0  0  0  0
 21 22  1  1  0  0  0
 18 19  2  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 16 14  1  0  0  0  0
 10  8  1  0  0  0  0
 21 20  1  0  0  0  0
  8  7  1  0  0  0  0
 20 18  1  0  0  0  0
  8  9  1  0  0  0  0
 21 14  1  0  0  0  0
 14 15  1  6  0  0  0
 26 27  1  0  0  0  0
  7  6  1  0  0  0  0
 26 25  1  0  0  0  0
  6  4  1  0  0  0  0
 27 29  1  0  0  0  0
  4  3  1  0  0  0  0
 23 17  1  0  0  0  0
  3  2  1  0  0  0  0
 32 33  1  0  0  0  0
  4  5  2  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 32 73  1  6  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  1  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 10 49  1  6  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 35 77  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
  8 45  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-8-35-23(34)10-9-16(2)17-13-22(33)29(7)25-18(30)14-20-26(3,4)21(32)11-12-27(20,5)24(25)19(31)15-28(17,29)6/h16-18,20,30H,8-15H2,1-7H3/t16-,17-,18+,20+,27+,28-,29+/m1/s1

> <INCHI_KEY>
AQLBEZWXOMWPSR-RBYMTXCUSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.03892230204383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.116705737666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.89614746832968

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.514050932605702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.011344336282586

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
133.2068

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -3.9917    2.0061   -5.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    0.6171   -4.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.0120   -5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.2298   -4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.8179   -3.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.7794   -5.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3266   -4.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.2948   -3.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2395   -0.1849   -4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.7605   -2.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5883   -1.9185   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.2543   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -1.8527    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.2487   -0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8673    0.8738   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    1.0352    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.2504    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.6751   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    3.8191   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.6834   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.2386   -1.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9498   -0.2846   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.1820    1.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7527    2.9771    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    4.6864    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.5905    2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    5.1527    4.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    5.9837    4.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.6787    4.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4270    3.3819    5.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    3.4886    5.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    2.7824    3.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521    1.2855    3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.4428    2.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7337   -0.7989    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.5102   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    2.6126   -4.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020    1.9551   -6.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    0.6883   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.0142   -4.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.5877   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -1.0211   -6.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -2.8664   -4.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -3.0885   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8518   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.3233   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.5621   -4.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.5952   -5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.2650   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -2.7004   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -2.3474   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.7981    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.3617   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.9346   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.7902   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0066   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.3071   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.3479   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.2964   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    3.2333    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9386    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6059    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    5.0837    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    4.8025    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    5.6249    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    6.6137    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.0676    6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.3702    5.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.5002    5.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    4.0583    6.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    3.8538    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.4407    5.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    2.9147    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    1.0388    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.9771    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.2698    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.4903    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 10 11  1  0
 10 21  1  0
 33 34  1  0
 27 28  2  0
 34 16  1  0
 29 30  1  1
 17 16  2  0
 29 31  1  0
 29 32  1  0
 34 35  1  0
 23 25  1  0
 23 24  1  1
 23 32  1  0
 21 22  1  1
 18 19  2  0
 17 18  1  0
 12 13  2  0
 16 14  1  0
 10  8  1  0
 21 20  1  0
  8  7  1  0
 20 18  1  0
  8  9  1  0
 21 14  1  0
 14 15  1  6
 26 27  1  0
  7  6  1  0
 26 25  1  0
  6  4  1  0
 27 29  1  0
  4  3  1  0
 23 17  1  0
  3  2  1  0
 32 33  1  0
  4  5  2  0
 14 12  1  0
  2  1  1  0
 26 65  1  0
 26 66  1  0
 25 63  1  0
 25 64  1  0
 32 73  1  6
 33 74  1  0
 33 75  1  0
 34 76  1  1
 20 55  1  0
 20 56  1  0
 11 50  1  0
 11 51  1  0
 10 49  1  6
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 35 77  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
  8 45  1  1
  7 43  1  0
  7 44  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  6 41  1  0
  6 42  1  0
  2 39  1  0
  2 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.992   2.006  -5.155  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.834   0.617  -4.569  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.677   0.012  -5.159  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.388  -1.230  -4.684  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.022  -1.818  -3.819  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.162  -1.779  -5.365  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.113  -2.327  -4.393  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674  -1.295  -3.531  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.240  -0.185  -4.421  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.139  -0.761  -2.315  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.588  -1.919  -1.384  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.759  -1.254  -0.035  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.132  -1.853   0.969  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.469   0.249  -0.108  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.867   0.874  -0.380  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.149   1.035   1.037  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.716   2.250   0.798  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.900   2.675  -0.653  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.243   3.819  -0.946  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.666   1.683  -1.793  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.533   0.239  -1.313  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.950  -0.285  -0.913  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.222   3.182   1.938  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.753   2.977   1.975  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.909   4.686   1.702  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.255   5.590   2.876  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.556   5.153   4.134  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.019   5.984   4.840  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.686   3.679   4.538  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.427   3.382   5.577  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.031   3.489   5.254  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.466   2.782   3.271  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.652   1.286   3.540  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.040   0.443   2.422  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.734  -0.799   2.443  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.866   2.510  -4.734  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.103   2.613  -4.953  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.102   1.955  -6.244  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.703   0.688  -3.483  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.720   0.014  -4.796  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.507  -2.588  -6.021  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.725  -1.021  -6.023  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.628  -2.866  -5.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.567  -3.088  -3.749  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.533  -1.852  -3.134  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.077   0.323  -3.937  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.479   0.562  -4.668  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.634  -0.595  -5.357  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.029  -0.265  -2.716  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.172  -2.700  -1.297  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.541  -2.347  -1.703  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.497   0.798   0.517  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.417   0.362  -1.176  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.819   1.935  -0.645  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.515   1.790  -2.474  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.231   2.007  -2.334  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.621  -0.307  -1.777  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.443   0.348  -0.169  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.919  -1.296  -0.497  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.204   3.233   1.008  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.030   1.939   2.182  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.253   3.606   2.709  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.475   5.084   0.855  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.156   4.803   1.460  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.332   5.625   3.064  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.938   6.614   2.643  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.372   4.068   6.432  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.353   2.370   5.987  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.424   3.500   5.136  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.051   4.058   6.192  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.880   3.854   4.676  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.213   2.441   5.511  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.605   2.915   3.035  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.712   1.039   3.678  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.174   0.977   4.476  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.018   0.270   2.659  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.062  -1.490   2.259  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1   39   40                                             
CONECT    3    4    2                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8   10    7    9   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10   11   21    8   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   16   21   15   12                                             
CONECT   15   14   52   53   54                                             
CONECT   16   34   17   14                                                  
CONECT   17   16   18   23                                                  
CONECT   18   19   17   20                                                  
CONECT   19   18                                                            
CONECT   20   21   18   55   56                                             
CONECT   21   10   22   20   14                                             
CONECT   22   21   57   58   59                                             
CONECT   23   25   24   32   17                                             
CONECT   24   23   60   61   62                                             
CONECT   25   23   26   63   64                                             
CONECT   26   27   25   65   66                                             
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   30   31   32   27                                             
CONECT   30   29   67   68   69                                             
CONECT   31   29   70   71   72                                             
CONECT   32   29   23   33   73                                             
CONECT   33   34   32   74   75                                             
CONECT   34   33   16   35   76                                             
CONECT   35   34   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -3.9917    2.0061   -5.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    0.6171   -4.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.0120   -5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.2298   -4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.8179   -3.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.7794   -5.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3266   -4.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.2948   -3.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2395   -0.1849   -4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.7605   -2.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5883   -1.9185   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.2543   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -1.8527    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.2487   -0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8673    0.8738   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    1.0352    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.2504    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.6751   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    3.8191   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.6834   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.2386   -1.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9498   -0.2846   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.1820    1.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7527    2.9771    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    4.6864    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.5905    2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    5.1527    4.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    5.9837    4.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.6787    4.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4270    3.3819    5.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    3.4886    5.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    2.7824    3.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521    1.2855    3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.4428    2.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7337   -0.7989    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.5102   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    2.6126   -4.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020    1.9551   -6.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    0.6883   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.0142   -4.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.5877   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -1.0211   -6.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -2.8664   -4.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -3.0885   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8518   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.3233   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.5621   -4.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.5952   -5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.2650   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -2.7004   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -2.3474   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.7981    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.3617   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.9346   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.7902   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0066   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.3071   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.3479   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.2964   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    3.2333    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9386    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6059    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    5.0837    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    4.8025    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    5.6249    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    6.6137    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.0676    6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.3702    5.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.5002    5.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    4.0583    6.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    3.8538    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.4407    5.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    2.9147    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    1.0388    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.9771    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.2698    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.4903    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 10 11  1  0
 10 21  1  0
 33 34  1  0
 27 28  2  0
 34 16  1  0
 29 30  1  1
 17 16  2  0
 29 31  1  0
 29 32  1  0
 34 35  1  0
 23 25  1  0
 23 24  1  1
 23 32  1  0
 21 22  1  1
 18 19  2  0
 17 18  1  0
 12 13  2  0
 16 14  1  0
 10  8  1  0
 21 20  1  0
  8  7  1  0
 20 18  1  0
  8  9  1  0
 21 14  1  0
 14 15  1  6
 26 27  1  0
  7  6  1  0
 26 25  1  0
  6  4  1  0
 27 29  1  0
  4  3  1  0
 23 17  1  0
  3  2  1  0
 32 33  1  0
  4  5  2  0
 14 12  1  0
  2  1  1  0
 26 65  1  0
 26 66  1  0
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 20 55  1  0
 20 56  1  0
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 30 69  1  0
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 31 72  1  0
 35 77  1  0
 24 60  1  0
 24 61  1  0
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 22 58  1  0
 22 59  1  0
  8 45  1  1
  7 43  1  0
  7 44  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  6 41  1  0
  6 42  1  0
  2 39  1  0
  2 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
Ethyl lucidenic acid a	Generator

Chemical Formula

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

ethyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

Traditional Name

ethyl (4R)-4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C29H42O6/c1-8-35-23(34)10-9-16(2)17-13-22(33)29(7)25-18(30)14-20-26(3,4)21(32)11-12-27(20,5)24(25)19(31)15-28(17,29)6/h16-18,20,30H,8-15H2,1-7H3/t16-,17-,18+,20+,27+,28-,29+/m1/s1

InChI Key

AQLBEZWXOMWPSR-RBYMTXCUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taiwanofungus camphoratus	JEOL database	Liaw, C. -C., et al, J. Nat. Prod. 76, 489 (2013)

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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxosteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
14-alpha-methylsteroid
7-alpha-hydroxysteroid
7-hydroxysteroid
3-oxo-5-alpha-steroid
Steroid
Fatty acid ester
Cyclohexenone
Fatty acyl
Ketone
Secondary alcohol
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.07	ALOGPS
logP	4.12	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.21 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00051568

Chemspider ID

29414874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liaw CC, Chen YC, Huang GJ, Tsai YC, Chien SC, Wu JH, Wang SY, Chao LK, Sung PJ, Huang HC, Kuo YH: Anti-inflammatory lanostanoids and lactone derivatives from Antrodia camphorata. J Nat Prod. 2013 Apr 26;76(4):489-94. doi: 10.1021/np300443p. Epub 2013 Mar 21. [PubMed:23517145 ]
Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Liaw, C. -C., et al. (2013). Liaw, C. -C., et al, J. Nat. Prod. 76, 489 (2013). J. Nat. Prod..

Showing NP-Card for ethyl lucidenate A (NP0043287)

MOL for NP0043287 (ethyl lucidenate A)

3D MOL for NP0043287 (ethyl lucidenate A)

3D SDF for NP0043287 (ethyl lucidenate A)

3D-SDF for NP0043287 (ethyl lucidenate A)

PDB for NP0043287 (ethyl lucidenate A)

3D PDB for NP0043287 (ethyl lucidenate A)

SMILES for NP0043287 (ethyl lucidenate A)

INCHI for NP0043287 (ethyl lucidenate A)

Structure for NP0043287 (ethyl lucidenate A)

3D Structure for NP0043287 (ethyl lucidenate A)