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Showing NP-Card for Ganosinensin A (NP0008405)

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Record Information
Version1.0
Created at2020-12-09 06:00:03 UTC
Updated at2021-07-15 17:00:19 UTC
NP-MRD IDNP0008405
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanosinensin A
Provided ByNPAtlasNPAtlas Logo
Description1-(2,5-Dihydroxyphenyl)-6,7-dihydroxy-3-(9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl)-6-methyl-10-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl}undec-2-ene-1,4-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganosinensin A is found in Ganoderma sinense. It was first documented in 2009 (PMID: 19331378). Based on a literature review very few articles have been published on 1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-(9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl)-6-methyl-10-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl}undec-2-ene-1,4-dione.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008405 (Ganosinensin A)


  Mrv1652307012119553D          

131135  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008405 (Ganosinensin A)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0008405 (Ganosinensin A)


  Mrv1652307012119553D          

131135  0  0  0  0            999 V2000
   11.4375    1.0617   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8441   -0.0117   -1.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -1.1665   -2.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5142   -1.5625   -1.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4125   -0.3776   -1.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4930    0.5437   -2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.9787   -0.9235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4558   -1.8156   -1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6123   -2.2233   -0.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7518   -1.1044    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5686   -1.7032    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319   -0.5783   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -1.4289    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -0.9663   -0.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7524    0.4553   -0.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1441    0.8725    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8058    1.6505   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0458   -0.3261    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1881    1.6867    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1646    2.4185    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132    1.6247    2.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7306    1.5611    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7008    1.3841    0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8666    2.7355   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    0.8344   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    1.6066   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    1.0846   -1.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6811   -0.1013   -0.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0658    0.4149    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    1.5817    0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1151    0.2393    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0463    0.1781   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296    1.7054   -2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3966    0.6977   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    2.8632   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845    4.6695   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    3.6605    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    4.1567    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    3.6697    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121    1.1669    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    2.5124    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700    0.9046    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.1789    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.7742   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    2.3801   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.0344    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.1545   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -1.5885    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -3.8511    2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251   -4.8930    4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810   -3.5217    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -2.2011   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -1.4567   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.3249    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.0308    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.0447    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -3.0334    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.3994    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -3.0477    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    0.4376   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.7575   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.6133   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -2.1537   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -2.4167   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.8979   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.1910   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2040   -3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.6451   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.5938   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.6953   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -2.6982   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -1.2177   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -2.3333   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -3.1961   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -2.0773    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -0.9237    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -2.5589    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9096   -2.4741    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0376   -1.2667    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0520   -1.6308   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6860    0.5481   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2446    2.6040   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0855    1.8002   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6552    1.0951   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9801   -1.1007   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1266    0.0211    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9524   -0.7127    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2096    2.5454    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2515    0.7835    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    2.5024    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668    0.7501    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746    3.4672    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6777    2.6624   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3798    1.9220   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4390   -0.3455    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2930    1.7977    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564    2.1681    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0748    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C(=O)C(\[H])=C(\C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H72O8/c1-32(12-10-14-33(2)31-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)43(56)30-51(9,59)46(58)21-16-34(3)38-22-26-50(8)40-18-20-44-47(4,5)45(57)24-25-48(44,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,44,46,52-54,58-59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13-,33-14-,35-28+/t34-,38+,44+,46+,48+,49-,50-,51+/m1/s1

> <INCHI_KEY>
YKLCOIFQEOWKNT-UHFFFAOYSA-N

> <FORMULA>
C51H72O8

> <MOLECULAR_WEIGHT>
813.129

> <EXACT_MASS>
812.522719278

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
96.09384693713898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S,7S,10R)-1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-6-methyl-10-[(2R,7R,11S,14S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]undec-2-ene-1,4-dione

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
9.869401043333333

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.257586626625013

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.625006941392805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
240.25230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S,7S,10R)-1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-6-methyl-10-[(2R,7R,11S,14S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]undec-2-ene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008405 (Ganosinensin A)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
   11.4375    1.0617   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3020    1.8538   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    2.7378   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    3.6090    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008405 (Ganosinensin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.438   1.062  -2.064  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.302   1.854  -0.772  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.343   2.738  -0.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.024   3.609   0.397  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.584   3.381   0.880  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.345   2.029   1.382  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.154   1.638   2.616  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.526   1.135   0.914  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.617   1.215  -0.245  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.214   1.051  -0.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.498  -0.056   0.555  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.716  -1.204   1.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.585  -2.253   1.382  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.985  -3.151   2.242  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.916  -2.718   1.131  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.544  -3.482   2.170  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.881  -3.764   2.212  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.451  -4.507   3.234  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.715  -3.307   1.217  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.180  -2.577   0.192  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.818  -2.318   0.186  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.279  -1.610  -0.897  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.978   0.310   0.553  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.762   1.478   0.054  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.900  -0.453   1.005  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.116  -1.282  -0.004  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.021  -1.948   0.768  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.959  -2.334  -0.462  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.724  -0.530  -1.202  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.844  -0.012  -1.907  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.143  -1.167  -2.215  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.514  -1.563  -1.852  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.413  -0.378  -1.425  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.493   0.544  -2.589  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.646  -0.979  -0.924  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.456  -1.816  -1.849  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.612  -2.223  -0.969  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.752  -1.104   0.021  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.569  -1.703   1.406  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.132  -0.578  -0.050  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.157  -1.429   0.048  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.531  -0.966  -0.016  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.752   0.455  -0.360  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.144   0.873   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.806   1.651  -1.138  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.046  -0.326   0.255  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.188   1.687   1.239  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.165   2.418   1.403  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.113   1.625   2.230  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.731   1.561   1.664  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.701   1.384   0.173  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.867   2.736  -0.464  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.365   0.834  -0.215  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.415   1.607  -0.688  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.098   1.085  -1.064  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.681  -0.101  -0.278  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.066   0.415   1.041  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.225   1.582   0.322  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.115   0.239   0.712  0.00  0.00           O+0
HETATM   60  H   UNK     0      12.046   0.178  -1.820  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.830   1.705  -2.859  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.397   0.698  -2.269  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.676   2.863  -1.640  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.985   4.670  -0.012  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.747   3.660   1.209  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.464   4.157   1.706  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.960   3.670   0.023  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.112   1.167   2.335  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.307   2.512   3.273  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.570   0.905   3.203  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.487   0.179   1.452  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.001   0.774  -1.189  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.722   2.380  -0.532  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.748   2.034   0.401  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.732   1.155  -1.111  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.612  -1.589   1.412  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.917  -3.851   2.958  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.925  -4.893   4.014  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.781  -3.522   1.248  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.789  -2.201  -0.599  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.297  -1.457  -1.037  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.103   0.325   1.407  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.051  -1.031   1.928  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.315  -2.045   1.873  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.094  -3.033   0.484  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.928  -1.399   0.825  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.021  -3.048   0.220  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.233   0.438  -0.822  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.388  -0.758  -2.295  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.077  -0.613  -3.176  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.382  -2.154  -2.482  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.596  -2.417  -1.195  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.011  -1.898  -2.817  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.935   0.191  -0.581  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.180   0.204  -3.389  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.504   0.645  -3.102  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.767   1.594  -2.355  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.336  -1.695  -0.087  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.906  -2.698  -2.236  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.899  -1.218  -2.694  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.506  -2.333  -1.627  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.375  -3.196  -0.490  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.537  -2.077   1.546  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.849  -0.924   2.127  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.279  -2.559   1.484  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.910  -2.474   0.178  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.038  -1.267   0.949  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.052  -1.631  -0.777  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.686   0.548  -1.487  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.245   2.604  -0.765  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.085   1.800  -1.974  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.655   1.095  -1.592  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.980  -1.101  -0.524  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.127   0.021   0.205  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.952  -0.713   1.294  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.210   2.545   2.881  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.252   0.784   2.964  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.184   2.502   1.929  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.167   0.750   2.153  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.275   3.467   0.134  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.547   2.805  -1.503  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.930   3.091  -0.325  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.678   2.662  -0.780  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.066   0.955  -2.165  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.380   1.922  -0.768  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.404   1.271   0.749  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.872   0.817   1.680  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.439  -0.346   1.508  0.00  0.00           H+0
HETATM  129  H   UNK     0      13.293   1.798   0.062  0.00  0.00           H+0
HETATM  130  H   UNK     0      11.956   2.168   1.216  0.00  0.00           H+0
HETATM  131  H   UNK     0      12.861   0.075   1.364  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   58                                                  
CONECT    3    2    4   63                                                  
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   68   69   70                                             
CONECT    8    6    9   71                                                  
CONECT    9    8   10   72   73                                             
CONECT   10    9   11   74   75                                             
CONECT   11   10   12   23                                                  
CONECT   12   11   13   76                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   78                                                       
CONECT   19   17   20   79                                                  
CONECT   20   19   21   80                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   81                                                       
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   82   83                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   84   85   86                                             
CONECT   28   26   87                                                       
CONECT   29   26   30   31   88                                             
CONECT   30   29   89                                                       
CONECT   31   29   32   90   91                                             
CONECT   32   31   33   92   93                                             
CONECT   33   32   34   35   94                                             
CONECT   34   33   95   96   97                                             
CONECT   35   33   36   56   98                                             
CONECT   36   35   37   99  100                                             
CONECT   37   36   38  101  102                                             
CONECT   38   37   39   40   56                                             
CONECT   39   38  103  104  105                                             
CONECT   40   38   41   53                                                  
CONECT   41   40   42  106                                                  
CONECT   42   41   43  107  108                                             
CONECT   43   42   44   51  109                                             
CONECT   44   43   45   46   47                                             
CONECT   45   44  110  111  112                                             
CONECT   46   44  113  114  115                                             
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  116  117                                             
CONECT   50   49   51  118  119                                             
CONECT   51   50   52   53   43                                             
CONECT   52   51  120  121  122                                             
CONECT   53   51   54   40                                                  
CONECT   54   53   55  123                                                  
CONECT   55   54   56  124  125                                             
CONECT   56   55   57   35   38                                             
CONECT   57   56  126  127  128                                             
CONECT   58    2   59  129  130                                             
CONECT   59   58  131                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  270    0
END
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3D PDB for NP0008405 (Ganosinensin A)

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SMILES for NP0008405 (Ganosinensin A)
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C(=O)C(\[H])=C(\C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H]
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INCHI for NP0008405 (Ganosinensin A)
InChI=1S/C51H72O8/c1-32(12-10-14-33(2)31-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)43(56)30-51(9,59)46(58)21-16-34(3)38-22-26-50(8)40-18-20-44-47(4,5)45(57)24-25-48(44,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,44,46,52-54,58-59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13-,33-14-,35-28+/t34-,38+,44+,46+,48+,49-,50-,51+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Ganodermanontriol 26-O-(2Z,5E,9E)-2-(2-(2,5-dihydroxyphenyl)-2-oxo-ethylidene)-11-hydroxy-6,10-dimethylundeca-5,9-dienateMeSH
Chemical FormulaC51H72O8
Average Mass813.1290 Da
Monoisotopic Mass812.52272 Da
IUPAC Name(2E,6S,7S,10R)-1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-6-methyl-10-[(2R,7R,11S,14S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]undec-2-ene-1,4-dione
Traditional Name(2E,6S,7S,10R)-1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-6-methyl-10-[(2R,7R,11S,14S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]undec-2-ene-1,4-dione
CAS Registry NumberNot Available
SMILES
CC(CCC(O)C(C)(O)CC(=O)C(CCC=C(C)CCC=C(C)CO)=CC(=O)C1=C(O)C=CC(O)=C1)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C
InChI Identifier
InChI=1S/C51H72O8/c1-32(12-10-14-33(2)31-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)43(56)30-51(9,59)46(58)21-16-34(3)38-22-26-50(8)40-18-20-44-47(4,5)45(57)24-25-48(44,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,44,46,52-54,58-59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3
InChI KeyYKLCOIFQEOWKNT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ganoderma sinenseNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
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  • 25-hydroxysteroid
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  • 24-hydroxysteroid
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  • Dihydroxy bile acid, alcohol, or derivatives
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  • Cholane-skeleton
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  • Hydroxy bile acid, alcohol, or derivatives
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  • Bile acid, alcohol, or derivatives
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  • Oxosteroid
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  • 3-oxosteroid
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  • 3-oxo-delta-7-steroid
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  • Steroid
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  • Delta-7-steroid
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  • Prenylbenzoquinol
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  • Long chain fatty alcohol
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  • Fatty alcohol
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  • Aryl ketone
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  • Hydroquinone
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  • Benzoyl
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  • 1-hydroxy-2-unsubstituted benzenoid
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  • B'-hydroxy-alpha,beta-unsaturated-ketone
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  • Phenol
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  • Fatty acyl
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  • Alpha-branched alpha,beta-unsaturated-ketone
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  • Benzenoid
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  • Beta-hydroxy ketone
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  • Monocyclic benzene moiety
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  • Vinylogous acid
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  • Alpha,beta-unsaturated ketone
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  • Tertiary alcohol
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  • Enone
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  • Acryloyl-group
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  • Cyclic ketone
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  • Secondary alcohol
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  • Ketone
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  • Organic oxygen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Primary alcohol
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  • Organooxygen compound
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  • Carbonyl group
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  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.58ALOGPS
logP9.87ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.36 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity240.25 m³·mol⁻¹ChemAxon
Polarizability96.09 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008782  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444116  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585550  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sato N, Ma CM, Komatsu K, Hattori M: Triterpene-farnesyl hydroquinone conjugates from Ganoderma sinense. J Nat Prod. 2009 May 22;72(5):958-61. doi: 10.1021/np800687t. [PubMed:19331378  ]