NP-MRD: Showing NP-Card for isogarcinol (NP0037995)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:42 UTC

Updated at

2021-06-30 00:10:32 UTC

NP-MRD ID

NP0037995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isogarcinol

Provided By

JEOL Database JEOL Logo

Description

isogarcinol is found in Calophyllum enervosum, Garcinia assigu, Garcinia bancana MIQ , Garcinia cambogia , Garcinia cowa, Garcinia dulcis , Garcinia epunctata , Garcinia griffithii, Garcinia gummi-gutta, Garcinia indica , Garcinia latissima, Garcinia maingayii, Garcinia ovalifolia, Garcinia paucinervis, Garcinia pedunculata , Garcinia polyantha, Garcinia purpurea, Garcinia smeathmannii, Garcinia subelliptica, Garcinia xanthochymus and Moronobea coccinea (Clusiaceae). isogarcinol was first documented in 2009 (Marti, G., et al.). Based on a literature review very few articles have been published on (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]Tridec-6-ene-8,13-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

 94 97  0  0  0  0            999 V2000
   -2.6601    2.0554   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.2211   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    1.5692   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8794   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5839   -1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5652    2.6560   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2794    3.4370   -0.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8433    2.4754    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8653    3.2745    0.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1932    2.5559    1.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0523    1.7883    2.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3021    1.8219    3.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    0.7901    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.0208    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.6479    3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.7661    0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4409    2.8368   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.8895    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.9215   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2555    0.2401   -2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3143   -0.7345   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.6041   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.5910   -4.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.7154   -4.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.1781    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.2407    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.0577    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.0229    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.9081    2.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -2.2713    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.3231   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.5155   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.6421   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -5.8039   -0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -4.5975    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -5.7447    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -3.4180    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    1.2775    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.5133    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.9428    0.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8921    2.8581    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    0.6838    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.9181   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    2.2999   -2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    2.4975   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.9917   -4.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.5264   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152    1.9949   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    0.4924   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.7070   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    2.9371   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    4.3726   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    4.1251   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    1.8770   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    4.1697    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    4.0269   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    4.1716    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    3.6603    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    3.3790    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    2.2606    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.7671    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.8195    3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066    0.4404    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    2.0732    4.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    0.7118    5.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.2598    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.8043    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.0272    5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    2.3758   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    3.5174   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.4530   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.4597   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.0602    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    1.4855    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.3432   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    0.9983   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.6820   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0618   -4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.3527   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.2798   -5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.0525   -5.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.5853   -3.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3653   -4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -1.4495   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -3.5649   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -6.4459   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -5.5594    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -3.3729    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    3.1585    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    2.3514    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    3.7599    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    0.0898    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.0341   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    0.9177   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1  0  0  0
 16 10  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  1  0  0  0  0
 38  8  1  0  0  0  0
 43 44  2  0  0  0  0
 27 28  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 28 30  1  0  0  0  0
 19 20  1  6  0  0  0
 40  6  1  0  0  0  0
 20 21  1  0  0  0  0
 28 29  2  0  0  0  0
 21 22  2  3  0  0  0
 40 39  1  0  0  0  0
 22 23  1  0  0  0  0
 30 37  2  0  0  0  0
 22 24  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  6  0  0  0
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  7  8  1  0  0  0  0
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  6  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 13  2  3  0  0  0
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 32 85  1  0  0  0  0
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  9 57  1  0  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6601    2.0554   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.2211   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    1.5692   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8794   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5839   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.6560   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2794    3.4370   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    2.4754    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8653    3.2745    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    2.5559    1.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0523    1.7883    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.8219    3.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    0.7901    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.0208    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.6479    3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.7661    0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4409    2.8368   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.8895    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.9215   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2555    0.2401   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.7345   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.6041   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.5910   -4.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.7154   -4.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6093    1.9181   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    2.2999   -2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    2.4975   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.9917   -4.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.5264   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152    1.9949   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122473D          

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  4 51  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C2OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]22C(=O)[C@@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1

> <INCHI_KEY>
KXTNVBQRLRYVCO-LPSZMIQCSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.94062779922288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
8.726592744333335

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79456557326453

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4708573605723645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887991364871723

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
179.05549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6601    2.0554   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.2211   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    1.5692   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8794   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5839   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.6560   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2794    3.4370   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    2.4754    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8653    3.2745    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    2.5559    1.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0523    1.7883    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.8219    3.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    0.7901    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.0208    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.6479    3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.7661    0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4409    2.8368   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.8895    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.9215   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2555    0.2401   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.7345   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.6041   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.5910   -4.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.7154   -4.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.1781    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.2407    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.0577    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.0229    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.9081    2.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -2.2713    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.3231   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.5155   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.6421   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -5.8039   -0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0564   -5.7447    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -3.4180    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9526    1.5133    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.9428    0.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8921    2.8581    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3953    2.2999   -2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    2.4975   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3848    3.6603    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    3.3790    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    2.2606    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.7671    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.8195    3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0171    0.7118    5.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.2598    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.8043    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.0272    5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    2.3758   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    3.5174   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.4530   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.4597   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.0602    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    1.4855    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.3432   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    0.9983   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.6820   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0618   -4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5375   -6.4459   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  1
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  6  5  1  0
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 25 26  2  0
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 43 19  1  0
  4  2  2  3
 19 16  1  0
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  6 54  1  6
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  3 49  1  0
  3 50  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      -2.660   2.055  -4.172  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.817   2.221  -3.224  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.095   1.569  -3.683  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.762   2.879  -2.049  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.568   3.584  -1.470  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.565   2.656  -0.754  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.279   3.437  -0.423  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.843   2.475   0.037  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.865   3.275   0.872  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.193   2.556   1.242  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.052   1.788   2.591  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.302   1.822   3.436  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.925   0.790   4.039  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.175   1.021   4.849  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.482  -0.648   3.998  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.812   1.766   0.004  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.441   2.837  -0.944  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.006   0.890   0.451  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.710   0.922  -0.789  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.256   0.240  -2.087  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.314  -0.735  -2.769  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.669  -0.604  -3.945  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.737   0.591  -4.856  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.792  -1.715  -4.463  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.123  -0.178   0.107  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.712  -1.241   0.307  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.814   0.058   0.778  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.184  -1.023   1.581  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.036  -0.908   2.794  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.238  -2.271   0.886  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.472  -2.323  -0.499  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.891  -3.515  -1.096  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.074  -4.642  -0.308  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.483  -5.804  -0.896  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.851  -4.598   1.065  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.056  -5.745   1.780  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.438  -3.418   1.672  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.246   1.278   0.743  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.953   1.513   1.386  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.060   1.943   0.547  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.892   2.858   1.460  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.885   0.684   0.237  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.609   1.918  -1.157  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.395   2.300  -2.305  0.00  0.00           O+0
HETATM   45  H   UNK     0      -2.904   2.498  -5.144  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.446   0.992  -4.321  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.739   2.526  -3.820  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.415   1.995  -4.640  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.945   0.492  -3.813  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.912   1.707  -2.967  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.665   2.937  -1.442  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.917   4.373  -0.792  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.057   4.125  -2.276  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.279   1.877  -1.476  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.499   4.170   0.365  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.045   4.027  -1.289  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.140   4.172   0.297  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.385   3.660   1.781  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.890   3.379   1.463  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.271   2.261   3.200  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.725   0.767   2.424  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.718   2.820   3.578  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.007   0.440   4.435  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.478   2.073   4.858  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.017   0.712   5.888  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.243  -1.260   3.502  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.539  -0.804   3.471  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.346  -1.027   5.016  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.979   2.376  -1.779  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.695   3.517  -1.364  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.172   3.453  -0.407  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.539   0.460  -0.403  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.702   0.060   1.092  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.743   1.486   1.001  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.153  -0.343  -1.849  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.587   0.998  -2.801  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.202  -1.682  -2.238  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.752   1.062  -4.932  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.447   1.353  -4.529  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.046   0.280  -5.860  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.145  -2.053  -5.443  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.786  -2.585  -3.799  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.240  -1.365  -4.565  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.354  -1.450  -1.133  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.076  -3.565  -2.164  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.538  -6.446  -0.159  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.855  -5.559   2.715  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.265  -3.373   2.744  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.838   3.159   1.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.127   2.351   2.404  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.334   3.760   1.732  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.043   0.090   1.145  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.358   0.034  -0.469  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.866   0.918  -0.184  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   48   49   50                                             
CONECT    4    5    2   51                                                  
CONECT    5    6    4   52   53                                             
CONECT    6   40    7    5   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    9   38    7   43                                             
CONECT    9    8   10   57   58                                             
CONECT   10   16    9   11   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   63   64   65                                             
CONECT   15   13   66   67   68                                             
CONECT   16   10   17   18   19                                             
CONECT   17   16   69   70   71                                             
CONECT   18   16   72   73   74                                             
CONECT   19   20   43   16   25                                             
CONECT   20   19   21   75   76                                             
CONECT   21   20   22   77                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   78   79   80                                             
CONECT   24   22   81   82   83                                             
CONECT   25   27   26   19                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   37   31                                                  
CONECT   31   32   30   84                                                  
CONECT   32   33   31   85                                                  
CONECT   33   34   35   32                                                  
CONECT   34   33   86                                                       
CONECT   35   36   37   33                                                  
CONECT   36   35   87                                                       
CONECT   37   30   35   88                                                  
CONECT   38    8   39   27                                                  
CONECT   39   40   38                                                       
CONECT   40    6   39   41   42                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   92   93   94                                             
CONECT   43   44    8   19                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6601    2.0554   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.2211   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    1.5692   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.8794   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5839   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.6560   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2794    3.4370   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    2.4754    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8653    3.2745    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    2.5559    1.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0523    1.7883    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.8219    3.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    0.7901    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.0208    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.6479    3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.7661    0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
M  END

View in JSmol

Synonyms

Value	Source
Isogarcinol	PhytoBank, MeSH

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

Traditional Name

(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C2OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]22C(=O)[C@@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1

InChI Key

KXTNVBQRLRYVCO-LPSZMIQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Calophyllum enervosum	Plant	KNApSAcK
Garcinia assigu	Plant	KNApSAcK
Garcinia bancana MIQ	Plant	KNApSAcK
Garcinia cambogia	Plant	KNApSAcK
Garcinia cowa	LOTUS Database	35616633
Garcinia dulcis	Plant	KNApSAcK
Garcinia epunctata	Plant	KNApSAcK
Garcinia griffithii	Plant	KNApSAcK
Garcinia gummi-gutta	Plant	KNApSAcK
Garcinia indica	Plant	KNApSAcK
Garcinia latissima	LOTUS Database	35616633
Garcinia maingayii	Plant	KNApSAcK
Garcinia ovalifolia	Plant	KNApSAcK
Garcinia paucinervis	LOTUS Database	35616633
Garcinia pedunculata	Plant	KNApSAcK
Garcinia polyantha	Plant	KNApSAcK
Garcinia purpurea	Plant	KNApSAcK
Garcinia smeathmannii	Plant	KNApSAcK
Garcinia subelliptica	Plant	KNApSAcK
Garcinia xanthochymus	Plant	KNApSAcK
Moronobea coccinea	JEOL database	Marti, G., et al, Phytochemistry 70, 75 (2009)

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	6.55	ALOGPS
logP	8.73	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.06 m³·mol⁻¹	ChemAxon
Polarizability	67.94 Å³	ChemAxon
Number of Rings	4	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

9310899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11135781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marti, G., et al. (2009). Marti, G., et al, Phytochemistry 70, 75 (2009). Phytochem..

Showing NP-Card for isogarcinol (NP0037995)

MOL for NP0037995 (isogarcinol)

3D MOL for NP0037995 (isogarcinol)

3D SDF for NP0037995 (isogarcinol)

3D-SDF for NP0037995 (isogarcinol)

PDB for NP0037995 (isogarcinol)

3D PDB for NP0037995 (isogarcinol)

SMILES for NP0037995 (isogarcinol)

INCHI for NP0037995 (isogarcinol)

Structure for NP0037995 (isogarcinol)

3D Structure for NP0037995 (isogarcinol)