NP-MRD: Showing NP-Card for myrtucommulone I (NP0037895)

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Record Information

Version

2.0

Created at

2021-06-20 20:42:53 UTC

Updated at

2021-06-30 00:10:23 UTC

NP-MRD ID

NP0037895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myrtucommulone I

Provided By

JEOL Database JEOL Logo

Description

(6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. myrtucommulone I is found in Corymbia scabrida. myrtucommulone I was first documented in 2008 (Carroll, A. R., et al.). Based on a literature review very few articles have been published on (6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122423D          

106110  0  0  0  0            999 V2000
   -0.9115   -6.2811   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.1400   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -4.2689    0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2693   -3.5217   -0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2025   -2.5407    0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5005   -1.3975    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.1057    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6315    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.3314    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.6358    2.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.3015    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.6997   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.4135   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -0.2087   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.3858   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.6614   -2.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0227    1.9260   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    0.6783   -3.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2787    1.8431   -4.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    2.5942   -4.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.9707   -5.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0191    3.4682   -5.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    1.2700   -6.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    1.3729   -4.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    1.6163   -4.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.3686   -3.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5668   -1.0490   -3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000    0.4882   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    0.7574   -3.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145   -0.1257   -3.8702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6325    0.2964   -5.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.6355   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.4280   -1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    2.1425   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.7751    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    2.5601    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1155    2.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    3.9272    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5695    4.2112    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    4.9743    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    4.0326   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    4.7902   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    3.2836   -1.3367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2308    4.3006   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.7189   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.5548    1.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1082   -0.6507    1.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7589   -1.9137    1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6939   -3.0603    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6740    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -6.8992   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -6.9213   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -5.9101   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -4.5191   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -5.5629    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -3.5518    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -4.8887    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -3.0086   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -4.2461   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.1272   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -3.0908    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.8122    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    1.8167   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.2288   -4.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    3.9598   -5.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    3.6266   -5.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    3.9901   -4.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    1.3342   -6.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.7151   -7.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.2077   -6.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.2139   -4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -1.8219   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -1.2218   -4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    1.5222   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    0.1729   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -0.1368   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    1.7984   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    0.0220   -3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.3559   -5.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.2722   -5.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.1213   -5.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.1913   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.9890   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.9125   -4.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    4.1587    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    5.2090    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    3.4816    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    4.7472    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    5.9749    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    5.0134    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    3.8604   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    4.6765   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    5.1692   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    2.0185   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    3.5151   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843    2.1896   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    0.7689    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.3390    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -0.9309    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -2.2382    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -2.8119    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -3.2821    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -3.9741    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.5923    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.3513    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.9097    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 29  1  0  0  0  0
 18 16  1  0  0  0  0
 35 36  1  0  0  0  0
 34 43  1  0  0  0  0
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 41 38  1  0  0  0  0
 38 36  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  2  0  0  0  0
  9  8  2  0  0  0  0
 21 22  1  6  0  0  0
 11 46  1  0  0  0  0
 21 23  1  0  0  0  0
 12 33  1  0  0  0  0
 24 25  2  0  0  0  0
 33 34  1  0  0  0  0
 26 27  1  6  0  0  0
 35 46  1  0  0  0  0
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 18 19  1  0  0  0  0
 29 30  1  0  0  0  0
 16 26  1  0  0  0  0
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 26 24  1  0  0  0  0
  9 10  1  0  0  0  0
 24 21  1  0  0  0  0
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 21 19  1  0  0  0  0
 36 37  2  0  0  0  0
 13 14  2  0  0  0  0
 41 42  2  0  0  0  0
  8  6  1  0  0  0  0
 38 39  1  1  0  0  0
  8 14  1  0  0  0  0
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  6  7  2  0  0  0  0
 38 40  1  0  0  0  0
 11 12  2  0  0  0  0
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  6  5  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 35 34  2  0  0  0  0
  3  2  1  0  0  0  0
 11  9  1  0  0  0  0
  2  1  1  0  0  0  0
 13 29  1  0  0  0  0
 47 48  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 15  1  0  0  0  0
 48 50  1  0  0  0  0
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 18 64  1  6  0  0  0
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 50106  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -6.2811   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.1400   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.2689    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -3.5217   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -2.5407    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.3975    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.1057    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6315    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.3314    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7531    1.2700   -6.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5000    0.4882   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122423D          

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 50106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C2=C(C3=C1[C@]([H])(C1=C(O3)C(C(=O)C(C1=O)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)C(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])O2)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H56O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,43,48H,14-18H2,1-13H3/t21-,23-,28-,41+/m1/s1

> <INCHI_KEY>
LLXUVPHCMSRQLV-LQIKSDHHSA-N

> <FORMULA>
C41H56O9

> <MOLECULAR_WEIGHT>
692.89

> <EXACT_MASS>
692.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.88057058254749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
10.833868208000002

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.938322889309811

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.336903673322777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.583386928170229

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
191.47800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6H-5,11-dioxapentaphene-1,3,7,9-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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    3.6013   -3.2821    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -3.9741    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.5923    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.3513    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.9097    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 29  1  0
 18 16  1  0
 35 36  1  0
 34 43  1  0
 43 41  1  0
 41 38  1  0
 38 36  1  0
 13 12  1  0
 19 20  2  0
  9  8  2  0
 21 22  1  6
 11 46  1  0
 21 23  1  0
 12 33  1  0
 24 25  2  0
 33 34  1  0
 26 27  1  6
 35 46  1  0
 26 28  1  0
 18 19  1  0
 29 30  1  0
 16 26  1  0
 16 17  1  1
 26 24  1  0
  9 10  1  0
 24 21  1  0
 46 47  1  0
 21 19  1  0
 36 37  2  0
 13 14  2  0
 41 42  2  0
  8  6  1  0
 38 39  1  1
  8 14  1  0
 43 44  1  6
  6  7  2  0
 38 40  1  0
 11 12  2  0
 43 45  1  0
  6  5  1  0
 30 31  1  0
 30 32  1  0
  5  4  1  0
  4  3  1  0
 35 34  2  0
  3  2  1  0
 11  9  1  0
  2  1  1  0
 13 29  1  0
 47 48  1  0
 14 15  1  0
 48 49  1  0
 16 15  1  0
 48 50  1  0
 46 97  1  1
 29 77  1  1
 18 64  1  6
  5 60  1  0
  5 61  1  0
  4 58  1  0
  4 59  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 30 78  1  1
 17 63  1  0
 10 62  1  0
 47 98  1  0
 47 99  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
  3 56  1  0
  3 57  1  0
  2 54  1  0
  2 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 48100  1  1
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 50105  1  0
 50106  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.912  -6.281  -0.904  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.307  -5.140  -0.102  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.348  -4.269   0.605  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.269  -3.522  -0.366  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.203  -2.541   0.347  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.501  -1.397   1.059  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.763  -1.106   2.228  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.420  -0.632   0.389  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.266  -0.331   1.130  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.174  -0.636   2.464  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.826   0.302   0.530  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.709   0.700  -0.810  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.438   0.414  -1.577  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.518  -0.209  -0.943  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.703  -0.386  -1.601  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.019   0.661  -2.537  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.023   1.926  -1.872  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.955   0.678  -3.634  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.279   1.843  -4.557  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.393   2.594  -4.974  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.702   1.971  -5.083  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.019   3.468  -5.260  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.753   1.270  -6.448  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.790   1.373  -4.196  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.980   1.616  -4.436  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.437   0.369  -3.098  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.567  -1.049  -3.694  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.500   0.488  -1.977  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.507   0.757  -3.061  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.515  -0.126  -3.870  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.633   0.296  -5.338  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.241  -1.636  -3.789  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.710   1.428  -1.418  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.595   2.143  -0.610  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.812   1.775   0.662  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.720   2.560   1.532  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.018   2.115   2.640  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.184   3.927   1.063  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.569   4.211   1.673  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.185   4.974   1.571  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.287   4.033  -0.454  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.116   4.790  -0.973  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.275   3.284  -1.337  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.231   4.301  -1.827  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.045   2.719  -2.548  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.137   0.555   1.257  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.108  -0.651   1.119  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.759  -1.914   1.932  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.694  -3.060   1.532  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.869  -1.674   3.439  0.00  0.00           C+0
HETATM   51  H   UNK     0      -1.563  -6.899  -0.279  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.118  -6.921  -1.303  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.494  -5.910  -1.753  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.312  -4.519  -0.760  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.364  -5.563   0.656  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.809  -3.552   1.235  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.951  -4.889   1.280  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.668  -3.009  -1.123  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.893  -4.246  -0.903  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.936  -2.127  -0.351  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.778  -3.091   1.102  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.078  -0.812   2.811  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.530   1.817  -1.047  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.034  -0.229  -4.237  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.306   3.960  -5.931  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.019   3.627  -5.680  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.979   3.990  -4.297  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.751   1.334  -6.896  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.040   1.715  -7.151  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.501   0.208  -6.363  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.894  -1.214  -4.540  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.362  -1.822  -2.946  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.581  -1.222  -4.074  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.609   1.522  -1.631  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.490   0.173  -2.329  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.250  -0.137  -1.114  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.164   1.798  -3.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.513   0.022  -3.440  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.895   1.356  -5.417  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.425  -0.272  -5.837  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.295   0.121  -5.891  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.029  -2.191  -4.310  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.233  -1.989  -2.754  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.710  -1.913  -4.253  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.550   4.159   2.768  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.934   5.209   1.403  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.309   3.482   1.321  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.162   4.747   1.253  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.432   5.975   1.198  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.175   5.013   2.667  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.556   3.860  -2.570  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.614   4.676  -1.004  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.710   5.169  -2.294  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.826   2.018  -2.228  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.539   3.515  -3.118  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.384   2.190  -3.244  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.916   0.769   2.308  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.121  -0.339   1.409  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.178  -0.931   0.058  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.741  -2.238   1.697  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.741  -2.812   1.738  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.601  -3.282   0.463  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.447  -3.974   2.083  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.647  -2.592   3.993  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.879  -1.351   3.716  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.167  -0.910   3.782  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54   55                                             
CONECT    3    4    2   56   57                                             
CONECT    4    5    3   58   59                                             
CONECT    5    6    4   60   61                                             
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   62                                                       
CONECT   11   46   12    9                                                  
CONECT   12   13   33   11                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   18   26   17   15                                             
CONECT   17   16   63                                                       
CONECT   18   29   16   19   64                                             
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   22   23   24   19                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   68   69   70                                             
CONECT   24   25   26   21                                                  
CONECT   25   24                                                            
CONECT   26   27   28   16   24                                             
CONECT   27   26   71   72   73                                             
CONECT   28   26   74   75   76                                             
CONECT   29   18   30   13   77                                             
CONECT   30   29   31   32   78                                             
CONECT   31   30   79   80   81                                             
CONECT   32   30   82   83   84                                             
CONECT   33   12   34                                                       
CONECT   34   43   33   35                                                  
CONECT   35   36   46   34                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   41   36   39   40                                             
CONECT   39   38   85   86   87                                             
CONECT   40   38   88   89   90                                             
CONECT   41   43   38   42                                                  
CONECT   42   41                                                            
CONECT   43   34   41   44   45                                             
CONECT   44   43   91   92   93                                             
CONECT   45   43   94   95   96                                             
CONECT   46   11   35   47   97                                             
CONECT   47   46   48   98   99                                             
CONECT   48   47   49   50  100                                             
CONECT   49   48  101  102  103                                             
CONECT   50   48  104  105  106                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62   10                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  220    0
END

RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -6.2811   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.1400   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.2689    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -3.5217   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -2.5407    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.3975    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.1057    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6315    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.3314    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.6358    2.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.3015    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.6997   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.4135   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -0.2087   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.3858   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.6614   -2.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0227    1.9260   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    0.6783   -3.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2787    1.8431   -4.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    2.5942   -4.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.9707   -5.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0191    3.4682   -5.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    1.2700   -6.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    1.3729   -4.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    1.6163   -4.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.3686   -3.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5668   -1.0490   -3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆O₉

Average Mass

692.8900 Da

Monoisotopic Mass

692.39243 Da

IUPAC Name

(6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone

Traditional Name

(6S,6aR,10aS,14R)-12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6H-5,11-dioxapentaphene-1,3,7,9-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C2=C(C3=C1[C@]([H])(C1=C(O3)C(C(=O)C(C1=O)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)C(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])O2)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H56O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,43,48H,14-18H2,1-13H3/t21-,23-,28-,41+/m1/s1

InChI Key

LLXUVPHCMSRQLV-LQIKSDHHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Corymbia scabrida	JEOL database	Carroll, A. R., et al, J. Nat. Prod., 71, 1564 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Pyranochromene
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Cyclohexenone
Benzenoid
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Hemiacetal
Ketone
Cyclic ketone
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.44	ALOGPS
logP	10.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.48 m³·mol⁻¹	ChemAxon
Polarizability	76.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25112052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carroll, A. R., et al. (2008). Carroll, A. R., et al, J. Nat. Prod., 71, 1564 (2008). J. Nat. Prod..

Showing NP-Card for myrtucommulone I (NP0037895)

MOL for NP0037895 (myrtucommulone I)

3D MOL for NP0037895 (myrtucommulone I)

3D SDF for NP0037895 (myrtucommulone I)

3D-SDF for NP0037895 (myrtucommulone I)

PDB for NP0037895 (myrtucommulone I)

3D PDB for NP0037895 (myrtucommulone I)

SMILES for NP0037895 (myrtucommulone I)

INCHI for NP0037895 (myrtucommulone I)

Structure for NP0037895 (myrtucommulone I)

3D Structure for NP0037895 (myrtucommulone I)