NP-MRD: Showing NP-Card for trigochinin A (NP0039107)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:46 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigochinin A

Provided By

JEOL Database JEOL Logo

Description

Trigochinin A belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. trigochinin A is found in Trigonostemon chinensis. trigochinin A was first documented in 2010 (Chen, H.-D., et al.). Based on a literature review very few articles have been published on Trigochinin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 99104  0  0  0  0            999 V2000
    2.7062    2.2924   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.2424   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    3.5519    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.9466    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1772    1.0174    1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9541    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.8641    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9428    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4386    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.3989    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8703    4.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    0.3838    3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    0.4216    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.4259   -0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3413   -1.5112    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -2.4184    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -3.3943    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -2.4462   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.6748   -1.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2773   -2.0505   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4911   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.6373    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.7896    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7501    0.9531    1.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.0942    2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.2350    3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9814    4.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.3678    3.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    0.9828    0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0997    1.9359    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.3950   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    0.0026   -1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0354   -2.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4406    1.0498   -2.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.0221   -3.7463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5158    1.1169   -4.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.1454   -2.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3995   -0.5770   -1.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5394   -0.4060   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9679   -0.6003   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -0.9710    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -1.1710    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -1.1014    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.7625   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0365   -0.8997   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8284   -1.3726    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -1.7082    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675   -1.5724    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.9320    1.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590   -0.1553    2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8288    1.8699    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    1.7866    5.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446    0.8437    5.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -0.0222    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    0.0414    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.4297   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -4.2395    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.9072    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -3.7781    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.0762   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.2072   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.8774   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.1304   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.5886    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.6512   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    1.9214    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.8992    4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -1.0632    5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.8823    3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.5749    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219    2.0562    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    2.9323    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.9696   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    1.7970   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.9473   -4.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.0026   -5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    1.0699   -5.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    2.1134   -4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.3059   -3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.1977   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6449   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.2842    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606   -0.3851   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4928   -0.6346   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9021   -1.4771    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8647   -2.0739    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230   -1.8345    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.7062    2.2924   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.2424   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    3.5519    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.9466    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1772    1.0174    1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9541    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.8641    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9428    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4386    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.3989    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8703    4.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123373D          

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 10 11  2  0  0  0  0
 33 32  1  0  0  0  0
 11 12  1  0  0  0  0
 44 45  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 38 89  1  6  0  0  0
  8  6  1  0  0  0  0
 49  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 50 51  1  0  0  0  0
  4 14  1  0  0  0  0
 51 53  2  0  0  0  0
 21 22  1  1  0  0  0
 51 52  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
 48 95  1  0  0  0  0
 44 91  1  0  0  0  0
 49 96  1  1  0  0  0
 14 64  1  6  0  0  0
 19 68  1  6  0  0  0
 24 74  1  1  0  0  0
 39 90  1  1  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 35 83  1  6  0  0  0
 33 81  1  1  0  0  0
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 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 22 72  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 34 82  1  0  0  0  0
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  3 57  1  0  0  0  0
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  1 54  1  0  0  0  0
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 17 65  1  0  0  0  0
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 30 78  1  0  0  0  0
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 27 75  1  0  0  0  0
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  9 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
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 13 63  1  0  0  0  0
 52 97  1  0  0  0  0
 52 98  1  0  0  0  0
 52 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]11O[C@@](C([H])([H])[H])([C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]21O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O13/c1-20(2)39(52-35(46)27-17-13-10-14-18-27)31(48-23(5)41)22(4)38(47)28-19-21(3)30(44)40(28)36(51-34(45)26-15-11-9-12-16-26)37(8,53-40)32(49-24(6)42)29(38)33(39)50-25(7)43/h9-18,21-22,28-33,36,44,47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1

> <INCHI_KEY>
OKLWSKVRHPYESG-OCTBZWLUSA-N

> <FORMULA>
C40H46O13

> <MOLECULAR_WEIGHT>
734.795

> <EXACT_MASS>
734.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.97329949305225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-tris(acetyloxy)-15-(benzoyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.125995033333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.067592811588352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44981651439334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.315562643753874

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
183.49559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-tris(acetyloxy)-15-(benzoyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.7062    2.2924   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.2424   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    3.5519    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.9466    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1772    1.0174    1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9541    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.8641    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9428    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4386    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.3989    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8703    4.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    0.3838    3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    0.4216    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.4259   -0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3413   -1.5112    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -2.4184    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -3.3943    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -2.4462   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.6748   -1.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2773   -2.0505   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4911   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.6373    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.7896    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7501    0.9531    1.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.0942    2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7929    0.0026   -1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6570   -0.7625   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0365   -0.8997   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8284   -1.3726    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -1.7082    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675   -1.5724    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.9320    1.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590   -0.1553    2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.1488    3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.1024    4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.2673    4.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    1.4164   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9426   -4.2395    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1529   -2.8774   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.1304   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0
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  4 14  1  0
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 21 22  1  1
 51 52  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 44 91  1  0
 49 96  1  1
 14 64  1  6
 19 68  1  6
 24 74  1  1
 39 90  1  1
 37 87  1  0
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 35 83  1  6
 33 81  1  1
 20 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 34 82  1  0
  3 56  1  0
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  1 54  1  0
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 17 65  1  0
 17 66  1  0
 17 67  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 52 97  1  0
 52 98  1  0
 52 99  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       2.706   2.292  -1.470  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.296   2.242  -0.189  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.032   3.552   0.523  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.159   0.947   0.656  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.177   1.017   1.710  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.492   0.954   1.396  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.973   0.864   0.280  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.308   0.943   2.636  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.824   1.439   3.853  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.630   1.399   4.994  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.918   0.870   4.922  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.408   0.384   3.710  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.606   0.422   2.568  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.281  -0.426  -0.099  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.341  -1.511   0.870  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.349  -2.418   0.755  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.281  -3.394   1.890  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.198  -2.446  -0.122  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.097  -0.675  -1.071  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.277  -2.050  -1.749  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.343  -0.491  -0.452  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.600  -1.637   0.374  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.438   0.790   0.447  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.750   0.953   1.310  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.882  -0.094   2.294  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.482   0.235   3.471  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.674  -0.981   4.324  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.787   1.368   3.814  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.034   0.983   0.457  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.100   1.936   0.994  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.709   1.395  -0.902  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.793   0.003  -1.340  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.525  -0.035  -2.696  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.441   1.050  -2.813  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.392   0.022  -3.746  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.516   1.117  -4.796  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.086   0.145  -2.938  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.399  -0.577  -1.613  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.539  -0.406  -0.057  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.968  -0.600  -0.188  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.603  -0.971   0.951  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.064  -1.171   2.028  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.064  -1.101   0.711  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.657  -0.763  -0.514  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.037  -0.900  -0.686  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.828  -1.373   0.360  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.246  -1.708   1.582  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.867  -1.572   1.759  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.781   0.932   1.413  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.759  -0.155   2.379  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.092   0.149   3.664  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.182  -1.102   4.483  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.325   1.267   4.098  0.00  0.00           O+0
HETATM   54  H   UNK     0       3.006   1.416  -2.035  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.817   3.239  -1.993  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.388   4.413  -0.054  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.960   3.694   0.689  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.547   3.582   1.489  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.829   1.870   3.927  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.252   1.787   5.937  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.545   0.844   5.810  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.415  -0.022   3.653  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.996   0.041   1.625  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.202  -0.430  -0.689  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.943  -4.239   1.681  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.603  -2.907   2.813  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.262  -3.778   1.992  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.204   0.076  -1.858  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.564  -2.207  -2.562  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.153  -2.877  -1.043  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.277  -2.130  -2.191  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.011  -1.589   1.153  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.393   1.651  -0.233  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.640   1.921   1.817  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.625  -0.899   4.856  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.851  -1.063   5.036  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.716  -1.882   3.705  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.531   1.575   1.931  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.922   2.056   0.279  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.682   2.932   1.173  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.086  -0.970  -2.812  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.031   1.797  -2.332  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.371  -0.947  -4.263  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.442   1.003  -5.369  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.678   1.070  -5.500  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.514   2.113  -4.342  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.261  -0.306  -3.496  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.835   1.198  -2.757  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.542  -1.645  -1.841  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.088  -1.284   0.417  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.061  -0.385  -1.342  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.493  -0.635  -1.637  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.902  -1.477   0.224  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.865  -2.074   2.398  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.423  -1.835   2.717  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.659   1.871   1.965  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.197  -1.500   4.429  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.925  -0.873   5.521  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.470  -1.849   4.120  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   56   57   58                                             
CONECT    4    5    2   49   14                                             
CONECT    5    4    6                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9   13    6                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12    8   63                                                  
CONECT   14   19   15    4   64                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   65   66   67                                             
CONECT   18   16                                                            
CONECT   19   14   21   20   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   23   38   22                                             
CONECT   22   21   72                                                       
CONECT   23   21   24   73   49                                             
CONECT   24   25   23   29   74                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   75   76   77                                             
CONECT   28   26                                                            
CONECT   29   31   24   39   30                                             
CONECT   30   29   78   79   80                                             
CONECT   31   32   29                                                       
CONECT   32   31   39   38   33                                             
CONECT   33   34   35   32   81                                             
CONECT   34   33   82                                                       
CONECT   35   36   37   33   83                                             
CONECT   36   35   84   85   86                                             
CONECT   37   38   35   87   88                                             
CONECT   38   21   32   37   89                                             
CONECT   39   40   29   32   90                                             
CONECT   40   39   41                                                       
CONECT   41   43   42   40                                                  
CONECT   42   41                                                            
CONECT   43   41   48   44                                                  
CONECT   44   43   45   91                                                  
CONECT   45   46   44   92                                                  
CONECT   46   45   47   93                                                  
CONECT   47   48   46   94                                                  
CONECT   48   47   43   95                                                  
CONECT   49   50   23    4   96                                             
CONECT   50   49   51                                                       
CONECT   51   50   53   52                                                  
CONECT   52   51   97   98   99                                             
CONECT   53   51                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   52                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    2.7062    2.2924   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.2424   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    3.5519    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.9466    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1772    1.0174    1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9541    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.8641    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9428    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4386    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.3989    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8703    4.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    0.3838    3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    0.4216    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.4259   -0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3413   -1.5112    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -2.4184    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -3.3943    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -2.4462   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.6748   -1.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2773   -2.0505   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4911   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.6373    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.7896    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7501    0.9531    1.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.0942    2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.2350    3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9814    4.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.3678    3.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    0.9828    0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0997    1.9359    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.3950   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    0.0026   -1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0354   -2.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4406    1.0498   -2.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.0221   -3.7463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5158    1.1169   -4.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.1454   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.5770   -1.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5394   -0.4060   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9679   -0.6003   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -0.9710    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -1.1710    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -1.1014    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.7625   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0365   -0.8997   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8284   -1.3726    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -1.7082    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675   -1.5724    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.9320    1.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590   -0.1553    2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.1488    3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.1024    4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.2673    4.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    1.4164   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    3.2393   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    4.4129   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.6944    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    3.5819    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.8699    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    1.7866    5.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446    0.8437    5.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -0.0222    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    0.0414    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.4297   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -4.2395    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.9072    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -3.7781    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.0762   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.2072   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.8774   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.1304   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.5886    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.6512   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    1.9214    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.8992    4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -1.0632    5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.8823    3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.5749    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219    2.0562    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    2.9323    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0306    1.7970   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.9473   -4.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.0026   -5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    1.0699   -5.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8348    1.1977   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6449   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.2842    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606   -0.3851   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4928   -0.6346   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9021   -1.4771    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8647   -2.0739    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230   -1.8345    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    1.8710    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.4998    4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.8734    5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.8491    4.1196 H   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

C₄₀H₄₆O₁₃

Average Mass

734.7950 Da

Monoisotopic Mass

734.29384 Da

IUPAC Name

(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-tris(acetyloxy)-15-(benzoyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]11O[C@@](C([H])([H])[H])([C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]21O[H]

InChI Identifier

InChI=1S/C40H46O13/c1-20(2)39(52-35(46)27-17-13-10-14-18-27)31(48-23(5)41)22(4)38(47)28-19-21(3)30(44)40(28)36(51-34(45)26-15-11-9-12-16-26)37(8,53-40)32(49-24(6)42)29(38)33(39)50-25(7)43/h9-18,21-22,28-33,36,44,47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1

InChI Key

OKLWSKVRHPYESG-OCTBZWLUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Trigonostemon chinensis	JEOL database	Chen, H.-D., et al, Org. Lett. 12, 1168 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxetane
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	3.64	ALOGPS
logP	4.13	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	183.5 m³·mol⁻¹	ChemAxon
Polarizability	75.97 Å³	ChemAxon
Number of Rings	6	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

34524867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45276860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, H.-D., et al. (2010). Chen, H.-D., et al, Org. Lett. 12, 1168 (2010). Org. Lett..

Showing NP-Card for trigochinin A (NP0039107)

MOL for NP0039107 (trigochinin A)

3D MOL for NP0039107 (trigochinin A)

3D SDF for NP0039107 (trigochinin A)

3D-SDF for NP0039107 (trigochinin A)

PDB for NP0039107 (trigochinin A)

3D PDB for NP0039107 (trigochinin A)

SMILES for NP0039107 (trigochinin A)

INCHI for NP0039107 (trigochinin A)

Structure for NP0039107 (trigochinin A)

3D Structure for NP0039107 (trigochinin A)