NP-MRD: Showing NP-Card for Ganoderlactone C (NP0014482)

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Record Information

Version

2.0

Created at

2021-01-05 23:38:17 UTC

Updated at

2021-07-15 17:17:24 UTC

NP-MRD ID

NP0014482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoderlactone C

Provided By

NPAtlas

Description

Ganoderlactone C is found in Ganoderma lucidum. Based on a literature review very few articles have been published on Ganoderlactone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119563D          

 73 77  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END


  Mrv1652306242119563D          

 73 77  0  0  0  0            999 V2000
    2.2037    4.7013   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    3.4717   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    3.3690   -2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    2.3790   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1337   -0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5324    1.2037   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    2.2626   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.0596   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.1399   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3140   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -3.4807   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.2171    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4540   -0.8343   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8999   -0.6075    0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6513   -1.9105    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.0120   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    0.3358    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    0.0728    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5894    1.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0877    1.5634    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5324    0.1738    0.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781   -0.1723    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.2706   -0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9929   -1.8115   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -2.1686    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.9560    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.8409    0.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8652   -0.5221   -0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1178    0.1813   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733    1.4634   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.7696   -0.7775 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8880   -1.3022    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4627   -0.3316    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2257    2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.3942    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    0.0122   -0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4205    0.2545    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    4.9741    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    5.5267   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    4.4215    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.1222   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.9500   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -2.4226    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.7583   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -1.6081    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.5415   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -2.4093    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.1153   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.6168   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    1.0100   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    2.4277    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    1.7556    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    1.9145   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.2282    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.3761    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.0940    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.6429    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -2.4182   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.5207   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.0573   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.6258   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.6355    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7999   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.5580   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.3337   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.5862   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.6023   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.2592   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -2.3463    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -1.2872    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.0736    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.3295    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.3016    1.7121 H   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  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  2  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36  5  1  0  0  0  0
 21  8  1  0  0  0  0
 36 23  1  0  0  0  0
 21 13  1  0  0  0  0
 35 29  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  6  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  6  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@]1([H])C(=O)C2=C(C(=O)C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C(=O)C([H])([H])[C@]([H])([C@]3(OC(=O)C([H])([H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O8/c1-14(30)36-24-23(35)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5)11-9-20(34)37-27/h16-17,24H,8-13H2,1-7H3/t16-,17+,24+,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
LMCIRPXPVHLDCR-KYRIWECLSA-N

> <FORMULA>
C29H36O8

> <MOLECULAR_WEIGHT>
512.599

> <EXACT_MASS>
512.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89481898967354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,11R,14S,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-16-yl acetate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.252762282

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.7693615937159

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.46835497919274

> <JCHEM_PKA_STRONGEST_BASIC>
-6.613353262652116

> <JCHEM_POLAR_SURFACE_AREA>
120.88000000000001

> <JCHEM_REFRACTIVITY>
131.54639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,11R,14S,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.2037    4.7013   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    3.4717   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    3.3690   -2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    2.3790   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1337   -0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5324    1.2037   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    2.2626   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.0596   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.1399   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3140   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -3.4807   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.2171    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.8343   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8999   -0.6075    0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6513   -1.9105    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.0120   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    0.3358    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    0.0728    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5894    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    1.5634    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.1738    0.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781   -0.1723    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.2706   -0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9929   -1.8115   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -2.1686    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.9560    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.8409    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.5221   -0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1178    0.1813   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733    1.4634   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.7696   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -1.3022    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.3316    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2257    2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.3942    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    0.0122   -0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4205    0.2545    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    4.9741    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    5.5267   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    4.4215    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.1222   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.9500   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -2.4226    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.7583   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -1.6081    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.5415   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -2.4093    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.1153   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.6168   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    1.0100   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    2.4277    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    1.7556    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    1.9145   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.2282    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.3761    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.0940    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.6429    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -2.4182   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.5207   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.0573   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.6258   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.6355    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7999   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.5580   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.3337   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.5862   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.6023   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.2592   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -2.3463    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -1.2872    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.0736    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.3295    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.3016    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  1
 36  5  1  0
 21  8  1  0
 36 23  1  0
 21 13  1  0
 35 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
 12 42  1  0
 12 43  1  0
 13 44  1  6
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.204   4.701  -0.475  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.752   3.472  -1.186  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.662   3.369  -2.417  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.415   2.379  -0.386  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.964   1.134  -0.955  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.532   1.204  -0.641  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.126   2.263  -0.880  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.226   0.060  -0.082  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.686  -1.140  -0.193  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.526  -2.314  -0.048  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.103  -3.481  -0.248  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.962  -2.217   0.352  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.454  -0.834  -0.024  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.900  -0.608   0.213  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.651  -1.911   0.500  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.591   0.012  -1.002  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.125   0.336   1.339  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.960   0.073   2.193  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.344   1.589   1.429  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.088   1.563   0.586  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.532   0.174   0.612  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.278  -0.172   2.082  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.726  -1.271  -0.476  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993  -1.812  -1.867  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.475  -2.169   0.456  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.974  -2.956   1.216  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.902  -1.841   0.201  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.865  -0.522  -0.615  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.118   0.181  -0.336  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.373   1.463  -1.048  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.247  -0.770  -0.778  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.888  -1.302   0.455  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.463  -0.332   1.484  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.028  -0.226   2.604  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.401   0.394   1.029  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.555   0.012  -0.213  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.421   0.255   1.275  0.00  0.00           C+0
HETATM   38  H   UNK     0       1.426   4.974   0.275  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.440   5.527  -1.153  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.104   4.422   0.133  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.982   1.122  -2.039  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.598  -2.950  -0.185  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.014  -2.423   1.430  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.287  -0.758  -1.137  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.691  -1.608   0.758  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.589  -2.542  -0.396  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.246  -2.409   1.403  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.850   0.115  -1.839  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.403  -0.617  -1.396  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.989   1.010  -0.803  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.012   2.428   1.130  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.083   1.756   2.496  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.385   1.915  -0.419  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.360   2.228   1.097  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.185  -0.376   2.647  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.649  -1.094   2.158  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.719   0.643   2.580  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.074  -2.418  -2.132  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.820  -2.521  -1.913  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.091  -1.057  -2.641  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.428  -2.626  -0.366  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.398  -1.636   1.168  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.847  -0.800  -1.683  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.450   1.558  -1.388  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.268   2.334  -0.341  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.791   1.586  -1.978  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.870  -1.602  -1.394  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.016  -0.259  -1.374  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.639  -2.346   0.700  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.014  -1.287   0.364  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.298  -0.074   1.865  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.197   1.329   1.435  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.566  -0.302   1.712  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   41                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42   43                                             
CONECT   13   12   14   21   44                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   45   46   47                                             
CONECT   16   14   48   49   50                                             
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22    8   13                                             
CONECT   22   21   55   56   57                                             
CONECT   23    9   24   25   36                                             
CONECT   24   23   58   59   60                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   61   62                                             
CONECT   28   27   29   36   63                                             
CONECT   29   28   30   31   35                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   32   67   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29                                                       
CONECT   36   28   37    5   23                                             
CONECT   37   36   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    2.2037    4.7013   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    3.4717   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    3.3690   -2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    2.3790   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1337   -0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5324    1.2037   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    2.2626   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.0596   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.1399   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3140   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -3.4807   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.2171    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.8343   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8999   -0.6075    0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6513   -1.9105    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.0120   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    0.3358    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    0.0728    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5894    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    1.5634    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.1738    0.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781   -0.1723    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.2706   -0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9929   -1.8115   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -2.1686    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.9560    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.8409    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.5221   -0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1178    0.1813   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733    1.4634   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.7696   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -1.3022    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.3316    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2257    2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.3942    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    0.0122   -0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4205    0.2545    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    4.9741    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    5.5267   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    4.4215    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.1222   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.9500   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -2.4226    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.7583   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -1.6081    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.5415   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -2.4093    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.1153   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.6168   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    1.0100   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    2.4277    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    1.7556    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    1.9145   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.2282    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.3761    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.0940    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.6429    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -2.4182   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.5207   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.0573   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.6258   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.6355    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7999   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.5580   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.3337   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.5862   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.6023   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.2592   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -2.3463    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -1.2872    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.0736    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.3295    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.3016    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  1
 36  5  1  0
 21  8  1  0
 36 23  1  0
 21 13  1  0
 35 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
 12 42  1  0
 12 43  1  0
 13 44  1  6
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,7R,11R,14S,15R,16S)-2,6,6,11,15-Pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-16-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₆O₈

Average Mass

512.5990 Da

Monoisotopic Mass

512.24102 Da

IUPAC Name

(2S,7R,11R,14S,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-16-yl acetate

Traditional Name

(2S,7R,11R,14S,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@]3(C)CCC(=O)O3)[C@@]12C

InChI Identifier

InChI=1S/C29H36O8/c1-14(30)36-24-23(35)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5)11-9-20(34)37-27/h16-17,24H,8-13H2,1-7H3/t16-,17+,24+,26-,27-,28-,29-/m0/s1

InChI Key

LMCIRPXPVHLDCR-KYRIWECLSA-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
Ganoderma lucidum	NPAtlas	26222905

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	3.25	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.47	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.55 m³·mol⁻¹	ChemAxon
Polarizability	53.89 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	No	ChemAxon

External Links

NPAtlas ID

NPA007379

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoderlactone C (NP0014482)

MOL for NP0014482 (Ganoderlactone C)

3D MOL for NP0014482 (Ganoderlactone C)

3D SDF for NP0014482 (Ganoderlactone C)

3D-SDF for NP0014482 (Ganoderlactone C)

PDB for NP0014482 (Ganoderlactone C)

3D PDB for NP0014482 (Ganoderlactone C)

SMILES for NP0014482 (Ganoderlactone C)

INCHI for NP0014482 (Ganoderlactone C)

Structure for NP0014482 (Ganoderlactone C)

3D Structure for NP0014482 (Ganoderlactone C)