NP-MRD: Showing NP-Card for garcicowin C (NP0035043)

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Record Information

Version

2.0

Created at

2021-06-20 18:36:04 UTC

Updated at

2021-06-30 00:05:48 UTC

NP-MRD ID

NP0035043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

garcicowin C

Provided By

JEOL Database JEOL Logo

Description

Garcinialiptone B belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. garcicowin C is found in Garcinia cowa, Garcinia paucinervis and Garcinia subelliptica. garcicowin C was first documented in 2010 (Xu, G., et al.). Based on a literature review very few articles have been published on Garcinialiptone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120363D          

 92 95  0  0  0  0            999 V2000
    4.1103    0.5548    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.8045    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    2.2226    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.3403    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8998   -0.3806   -1.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6237   -0.2194   -0.9941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0099    1.2684   -0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5275    1.6072   -0.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1978    1.5591    0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3918    2.1569    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    3.4582    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    4.5834    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    3.8919    3.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.8510   -1.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9808    1.5808   -3.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.0421   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.6887   -2.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5603   -1.4294   -3.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3759   -2.9350   -3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -3.6712   -4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -5.1760   -4.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -3.1291   -5.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.4422   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.8307   -0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -1.6960    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -2.5322    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.0179    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -4.0029    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -4.7412    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -6.1243    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -6.7611    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -8.1137    0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -6.0398   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -6.7397   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -4.6605    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1089   -1.4183    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.4289    1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0249   -0.2353    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.1749    3.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -0.9024    4.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.7048   -2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.0019   -3.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.4578   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5817    4.2502    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6669    5.1113    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    4.5531    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0282    3.0439    3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    2.6511   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.4957   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.1924   -4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.6661   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328    0.5392   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    2.1064   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -1.2720   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9612   -3.4728   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -5.5456   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7907   -3.3902   -5.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -2.0451   -5.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -3.5650   -6.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -4.2379    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -6.6961    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -8.3350    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -6.1210   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -4.1170   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    0.5193    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.9247    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.1898    4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.6596    3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.7888    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.9284    4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.9415    5.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -0.3426    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  3  0  0  0
  6 43  1  0  0  0  0
 20 21  1  0  0  0  0
 43 17  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  6  0  0  0
 23 24  2  0  0  0  0
 14 16  1  0  0  0  0
  6 36  1  0  0  0  0
 25 26  1  0  0  0  0
 17 14  1  0  0  0  0
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M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    4.1103    0.5548    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.8045    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    2.2226    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.3403    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0099    1.2684   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120363D          

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M  END
> <DATABASE_ID>
NP0035043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C2O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=C([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/C38H48O6/c1-21(2)11-13-26-19-37-20-27(24(7)8)30(17-23(5)6)44-34(37)31(32(41)25-12-14-28(39)29(40)18-25)33(42)38(35(37)43,36(26,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,30,39-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,30-,37+,38+/m0/s1

> <INCHI_KEY>
AFHKVDYTQYGRHC-JVFVNDAQSA-N

> <FORMULA>
C38H48O6

> <MOLECULAR_WEIGHT>
600.796

> <EXACT_MASS>
600.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.90804706991989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
8.619250551333334

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.794563904318322

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470842245571554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896598621623424

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
178.5124

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    4.1103    0.5548    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.8045    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    2.2226    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.3403    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8998   -0.3806   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.2194   -0.9941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0099    1.2684   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    1.6072   -0.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1978    1.5591    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    2.1569    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    3.4582    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    4.5834    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    3.8919    3.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.8510   -1.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9808    1.5808   -3.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.0421   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.6887   -2.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5603   -1.4294   -3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -2.9350   -3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -3.6712   -4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -5.1760   -4.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -3.1291   -5.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.4422   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.8307   -0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -1.6960    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -2.5322    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.0179    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -4.0029    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -4.7412    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -6.1243    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -6.7611    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -8.1137    0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -6.0398   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -6.7397   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -4.6605    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -1.1116    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.4183    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -0.4289    1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211   -0.9000    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.2353    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.1749    3.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -0.9024    4.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.7048   -2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.0019   -3.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.4578   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    1.3567   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    2.4430   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    2.9452    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    2.4045    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -1.2772   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -1.3632   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.3398   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.7125    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    1.8097   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.6776   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    2.0792    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.5410    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.4239    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    4.2502    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    5.2976    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    5.1113    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    4.5531    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    4.4315    3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    3.0439    3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    2.6511   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.4957   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.1924   -4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.6661   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328    0.5392   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    2.1064   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -1.2720   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -0.9861   -4.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -3.4728   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -5.5456   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -5.5447   -3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -5.6107   -5.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.3902   -5.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -2.0451   -5.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -3.5650   -6.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -4.2379    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -6.6961    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -8.3350    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -6.1210   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -4.1170   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    0.5193    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.9247    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.1898    4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.6596    3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.7888    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.9284    4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.9415    5.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -0.3426    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  3
  6 43  1  0
 20 21  1  0
 43 17  1  0
 20 22  1  0
  9 10  1  0
 14 15  1  6
 23 24  2  0
 14 16  1  0
  6 36  1  0
 25 26  1  0
 17 14  1  0
 26 28  1  0
 11 12  1  0
 26 27  2  0
 14  8  1  0
 28 35  2  0
  8  7  1  0
 35 33  1  0
 23 25  1  0
 33 31  2  0
  6  5  1  6
 31 30  1  0
 36 37  1  0
 30 29  2  0
 29 28  1  0
  4  5  1  0
 33 34  1  0
  4  2  1  0
 43 44  2  0
  2  1  2  3
 11 13  1  0
  2  3  1  0
  8  9  1  0
  6  7  1  0
 31 32  1  0
 10 11  2  3
 37 38  1  0
 38  4  1  0
 17 18  1  6
 38 39  1  0
 23 17  1  0
 39 40  2  3
 18 19  1  0
 40 41  1  0
 25 36  2  0
 40 42  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
  8 55  1  6
  4 50  1  6
  5 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
 35 84  1  0
 30 81  1  0
 29 80  1  0
 34 83  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
 32 82  1  0
 38 85  1  1
 39 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  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       4.110   0.555   0.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.789   0.805   0.028  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.289   2.223   0.047  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.776  -0.340   0.037  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.900  -0.381  -1.237  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.624  -0.219  -0.994  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.010   1.268  -0.843  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.527   1.607  -0.831  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.198   1.559   0.573  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.392   2.157   1.694  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.304   3.458   2.032  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.990   4.583   1.308  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.479   3.892   3.215  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.319   0.851  -1.986  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.981   1.581  -3.325  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.846   1.042  -1.806  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.907  -0.689  -2.086  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.560  -1.429  -3.298  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.376  -2.935  -3.342  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.666  -3.671  -4.219  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.666  -5.176  -4.130  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.845  -3.129  -5.357  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.302  -1.442  -0.812  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.454  -1.831  -0.615  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.266  -1.696   0.224  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.594  -2.532   1.405  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.783  -2.018   2.503  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.715  -4.003   1.203  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.428  -4.741   2.163  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.567  -6.124   2.031  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.983  -6.761   0.948  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.115  -8.114   0.821  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.263  -6.040  -0.002  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.699  -6.740  -1.034  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.121  -4.660   0.113  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.056  -1.112   0.154  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.109  -1.418   1.122  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.915  -0.429   1.319  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.721  -0.900   2.506  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.025  -0.235   3.639  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.619   1.175   3.962  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.837  -0.902   4.720  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.384  -0.705  -2.229  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.809  -1.002  -3.274  0.00  0.00           O+0
HETATM   45  H   UNK     0       4.503  -0.458  -0.006  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.843   1.357  -0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.716   2.443  -0.858  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.111   2.945   0.092  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.656   2.405   0.919  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.355  -1.277  -0.009  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.076  -1.363  -1.702  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.248   0.340  -1.989  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.521   1.712   0.025  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.581   1.810  -1.700  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.567   2.678  -1.087  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.163   2.079   0.532  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.456   0.541   0.866  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.861   1.424   2.304  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.582   4.250   0.452  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.249   5.298   0.935  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.667   5.111   1.988  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.669   4.553   2.890  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.103   4.431   3.935  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.028   3.044   3.740  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.210   2.651  -3.255  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.925   1.496  -3.596  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.572   1.192  -4.160  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.410   0.666  -2.666  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.233   0.539  -0.916  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.094   2.106  -1.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.645  -1.272  -3.283  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.220  -0.986  -4.238  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.961  -3.473  -2.592  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.646  -5.546  -3.983  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.277  -5.545  -3.300  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.064  -5.611  -5.053  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.791  -3.390  -5.216  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.905  -2.045  -5.467  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.182  -3.565  -6.304  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.882  -4.238   3.015  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.123  -6.696   2.769  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.630  -8.335   0.001  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.199  -6.121  -1.593  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.543  -4.117  -0.625  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.427   0.519   1.548  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.080  -1.925   2.406  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.998   1.190   4.865  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.050   1.660   3.168  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.507   1.789   4.145  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.116  -1.928   4.458  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.266  -0.942   5.653  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.761  -0.343   4.899  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    5    2   38   50                                             
CONECT    5    6    4   51   52                                             
CONECT    6   43   36    5    7                                             
CONECT    7    8    6   53   54                                             
CONECT    8   14    7    9   55                                             
CONECT    9   10    8   56   57                                             
CONECT   10    9   11   58                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   62   63   64                                             
CONECT   14   15   16   17    8                                             
CONECT   15   14   65   66   67                                             
CONECT   16   14   68   69   70                                             
CONECT   17   43   14   18   23                                             
CONECT   18   17   19   71   72                                             
CONECT   19   20   18   73                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   74   75   76                                             
CONECT   22   20   77   78   79                                             
CONECT   23   24   25   17                                                  
CONECT   24   23                                                            
CONECT   25   26   23   36                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   35   29                                                  
CONECT   29   30   28   80                                                  
CONECT   30   31   29   81                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31   82                                                       
CONECT   33   35   31   34                                                  
CONECT   34   33   83                                                       
CONECT   35   28   33   84                                                  
CONECT   36    6   37   25                                                  
CONECT   37   36   38                                                       
CONECT   38   37    4   39   85                                             
CONECT   39   38   40   86                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   87   88   89                                             
CONECT   42   40   90   91   92                                             
CONECT   43    6   17   44                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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 42 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₆

Average Mass

600.7960 Da

Monoisotopic Mass

600.34509 Da

IUPAC Name

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

Traditional Name

(1R,3S,4S,9S,11S)-7-(3,4-dihydroxybenzoyl)-10,10-dimethyl-9,11-bis(3-methylbut-2-en-1-yl)-4-(2-methylprop-1-en-1-yl)-3-(prop-1-en-2-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=C2O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=C([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/C38H48O6/c1-21(2)11-13-26-19-37-20-27(24(7)8)30(17-23(5)6)44-34(37)31(32(41)25-12-14-28(39)29(40)18-25)33(42)38(35(37)43,36(26,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,30,39-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,30-,37+,38+/m0/s1

InChI Key

AFHKVDYTQYGRHC-JVFVNDAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Garcinia cowa	JEOL database	Xu, G., et al, J. Nat. Prod. 73, 104 (2010)
Garcinia paucinervis	LOTUS Database	35616633
Garcinia subelliptica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoyl
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous ester
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	5.79	ALOGPS
logP	8.62	ChemAxon
logS	-5.8	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	178.51 m³·mol⁻¹	ChemAxon
Polarizability	67.91 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

24663813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, G., et al. (2010). Xu, G., et al, J. Nat. Prod. 73, 104 (2010). J. Nat. Prod..

Showing NP-Card for garcicowin C (NP0035043)

MOL for NP0035043 (garcicowin C)

3D MOL for NP0035043 (garcicowin C)

3D SDF for NP0035043 (garcicowin C)

3D-SDF for NP0035043 (garcicowin C)

PDB for NP0035043 (garcicowin C)

3D PDB for NP0035043 (garcicowin C)

SMILES for NP0035043 (garcicowin C)

INCHI for NP0035043 (garcicowin C)

Structure for NP0035043 (garcicowin C)

3D Structure for NP0035043 (garcicowin C)