NP-MRD: Showing NP-Card for carinatin E (NP0043300)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:53 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin E

Provided By

JEOL Database JEOL Logo

Description

Rel-Carinatin E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin E is found in Gardenia carinata. It was first documented in 2021 (PMID: 34130328). Based on a literature review a significant number of articles have been published on Rel-Carinatin E (PMID: 34130322) (PMID: 34130325) (PMID: 34130268) (PMID: 34130300).

Structure

MOL SDF 3D-SDF PDB SMILES InChI


  Mrv1652306212102443D          

 82 85  0  0  0  0            999 V2000
   -4.9571   -0.3543    4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -0.6351    4.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -1.1015    6.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.4021    6.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.1722    7.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.5404    3.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7765    0.7904    4.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 13 14  1  0  0  0  0
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  7  8  1  0  0  0  0
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 32 33  1  0  0  0  0
  9 45  1  1  0  0  0
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  6  2  1  0  0  0  0
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 14 15  1  0  0  0  0
  2  1  2  3  0  0  0
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  3  5  1  0  0  0  0
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M  END


  Mrv1652306212102443D          

 82 85  0  0  0  0            999 V2000
   -4.9571   -0.3543    4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -0.6351    4.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -1.1015    6.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3023   -1.1722    7.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.5404    3.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0082    1.3011    0.6424 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2317    2.4382   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    3.3975   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -0.6113   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.0656   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.2529   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.6518    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -0.0970    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    1.1615    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -2.4048    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -2.5066    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -3.4654    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.9864    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -6.8230    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -6.0455   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -5.9599   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  1  0  0  0  0
 28  9  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 30  6  1  0  0  0  0
 15 16  1  0  0  0  0
 30 28  1  0  0  0  0
 18 19  2  0  0  0  0
 10 12  1  0  0  0  0
 21 23  1  0  0  0  0
 12 13  1  0  0  0  0
 14 53  1  6  0  0  0
 13 14  1  0  0  0  0
 10 11  1  6  0  0  0
  7  6  1  0  0  0  0
 14 24  1  0  0  0  0
 30 29  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  6  0  0  0
 28 29  1  6  0  0  0
 31 32  1  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
  9 45  1  1  0  0  0
 33 35  1  0  0  0  0
  9 10  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  1  1  0  0  0
  6  2  1  0  0  0  0
 24 26  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  2  3  0  0  0
 26 27  1  0  0  0  0
  3  5  1  0  0  0  0
 15 17  1  0  0  0  0
 33 34  2  0  0  0  0
 24 10  1  0  0  0  0
  3  4  2  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 15 54  1  1  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 40  1  1  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]13C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O5/c1-19(2)16-22(32)17-20(3)23-10-12-29(6)25-9-8-24(21(4)27(34)35)30(13-11-26(33)36-7)18-31(25,30)15-14-28(23,29)5/h16,20,23-25H,4,8-15,17-18H2,1-3,5-7H3,(H,34,35)/t20-,23-,24+,25+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
MLKXVOOVIJPDAI-LODSACRSSA-N

> <FORMULA>
C31H46O5

> <MOLECULAR_WEIGHT>
498.704

> <EXACT_MASS>
498.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53613908480012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.236947393999998

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.684292278466025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359711429094651

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
140.9931

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

71665313
  -OEChem-06212117263D

 82 85  0     1  0  0  0  0  0999 V2000
    5.5273    2.2342    2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -4.0178   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    3.7044    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.5965    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    0.8901    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.2651    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0582    0.1843    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9363    1.2202   -0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2313    0.9414    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.7655   -1.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3546    0.3938   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7026   -0.9924    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.9623   -0.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8325   -0.9032    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.4876   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -1.1171    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.2910   -0.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2424    2.0364   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.8780   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.4498   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -0.3701   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.4753    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.5835    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.3169    0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0991   -1.9779   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    0.2167   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -0.8189    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    2.6296    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    1.2316   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -3.2736    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.2689    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7143   -0.4255   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   -5.2835   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6848   -0.9995    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199   -0.9467    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8977   -1.7042   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    2.1920   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    2.0242    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.5226    2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -1.3372    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.8004   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.2807   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -1.7753   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.0405    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.2164   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.5748   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.6836    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.8818    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -0.6494   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.3787   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.9251   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    2.8467   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    2.0190   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    2.3120   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    1.1165   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.1847   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.0167   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.8152   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    2.4394    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    1.6570    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.1885    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.2650    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2087   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -1.5048   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.7231   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.0406   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -1.7658    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9967    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.5971    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.4739   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    1.6911    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.9116    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   -0.4960   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -5.7727   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -5.9159   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -5.1417   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068   -1.0952    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0241    0.0009    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2200   -1.7533    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8119   -1.2209    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -2.7522    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9158   -1.6843   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 72  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 28  2  0  0  0  0
  4 30  2  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 25  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 31  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71665313

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
13
10
15
8
12
7
9
2
14
17
5
11
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
12 0.09
13 0.23
16 0.09
2 -0.43
23 -0.12
25 0.06
26 0.06
28 0.71
29 -0.3
3 -0.57
30 0.66
31 0.49
32 -0.14
33 0.28
34 -0.28
35 0.14
36 0.14
38 0.1
39 0.1
4 -0.57
5 -0.57
6 -0.19
7 -0.19
70 0.15
71 0.15
72 0.5
73 0.15
8 0.09
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 27 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 28 anion
3 34 35 36 hydrophobe
5 10 11 17 19 20 rings
6 6 8 10 11 12 14 rings
7 6 7 8 9 13 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
044586A100000001

> <PUBCHEM_MMFF94_ENERGY>
131.1731

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337391651903424620
11607047 141 18201447930390310603
12120059 9 17822557396691882331
12342043 65 18262798441647596134
12522641 24 18272652346159507386
13533116 47 18412544284656452482
13540713 4 17970328353070627468
13617811 41 17458635514216525006
13726171 33 16485553541753408368
13782708 43 18262233301345535343
13811026 1 17967811644517204479
13835254 42 18336263453277098845
15392192 104 18188494699640537416
15840311 113 18200878499231655837
18335252 98 18334294279622130373
19315958 150 18410014377215641723
1979834 28 18261106405248951156
19841028 212 18408040685145867515
20505436 4 17702940482912845556
21033648 29 18052524754973109480
21130935 74 18411703175910889867
22149856 69 18260276222773296665
22182313 1 17750219358078601884
22224240 67 18339642343430359443
22899556 105 18053399708810337326
23559900 14 18040714706555636844
23569943 247 17899415290687384395
255183 451 18262525775749276878
27425 322 17914614106474940772
3383291 50 17313107493102808019
4093350 32 18341895177582440715
4340502 62 18336543914582634716
5104073 3 18114730530386655865
57816373 69 18341335483193481974
9831232 110 18267867177182852895
9962374 69 18341604898144890974

> <PUBCHEM_SHAPE_MULTIPOLES>
711.52
22.51
3.95
1.81
53.33
5.58
-0.21
11.37
6.76
-12.17
-0.25
-0.28
-0.74
2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1490.119

> <PUBCHEM_SHAPE_VOLUME>
402.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.957  -0.354   4.633  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.669  -0.635   4.904  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.279  -1.101   6.263  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.150  -1.402   6.610  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.302  -1.172   7.130  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.521  -0.540   3.902  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.777   0.790   4.099  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.609   0.899   3.126  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127   1.075   1.693  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.008   1.301   0.642  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.111   0.223   0.794  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.688   2.672   0.743  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.194   2.972  -0.678  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.545   1.934  -1.635  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.289   2.515  -3.055  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.370   1.504  -4.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.572   3.093  -3.700  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.725   2.108  -3.808  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.618   1.026  -4.378  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.025   2.540  -3.216  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.854   1.738  -2.521  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.158   2.269  -1.990  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.592   0.293  -2.192  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.649   1.386  -0.789  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.846   2.380  -0.888  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.161  -0.006  -1.172  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.802  -0.802  -0.021  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.101  -0.061   1.290  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.564   0.217   1.589  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.861  -0.834   2.416  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.309  -2.283   2.174  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.215  -3.307   2.453  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.581  -4.630   1.837  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.301  -5.461   2.373  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.032  -4.744   0.597  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.351  -5.967  -0.068  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.279  -0.021   3.654  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.740  -0.448   5.380  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.884  -1.495   7.954  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.795  -1.320   4.168  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.385   0.851   5.123  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.453   1.645   3.975  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.010   1.759   3.405  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.014   0.002   3.220  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.720   2.000   1.718  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.722  -0.796   0.810  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.864   0.268   0.003  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.663   0.364   1.730  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.013   3.455   1.056  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.510   2.687   1.466  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.285   2.895  -0.717  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.927   4.001  -0.945  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.259   1.114  -1.773  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.401   3.364  -2.967  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.131   0.532  -3.974  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.355   1.865  -5.036  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.420   1.347  -3.745  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.361   3.460  -4.712  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.900   3.970  -3.130  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.265   3.586  -3.373  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.995   1.689  -2.392  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.321   3.318  -2.261  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.179   2.201  -0.897  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.562  -0.018  -2.381  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.778   0.112  -1.127  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.259  -0.352  -2.772  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.699   2.079  -0.275  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.232   2.438  -1.910  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.575   3.397  -0.592  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.344  -0.611  -1.586  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.894   0.066  -1.984  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.719  -1.253  -0.420  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.151  -1.652   0.210  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.311  -0.097   0.866  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.833   1.161   2.052  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.682  -2.405   1.151  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.176  -2.507   2.808  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.080  -3.465   3.529  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.240  -2.986   2.071  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.978  -6.823   0.502  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.431  -6.045  -0.227  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.857  -5.960  -1.044  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    6    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3   39                                                       
CONECT    6   30    7    2   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    9    7   43   44                                             
CONECT    9    8   28   45   10                                             
CONECT   10   12   11    9   24                                             
CONECT   11   10   46   47   48                                             
CONECT   12   10   13   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   53   13   24   15                                             
CONECT   15   16   14   17   54                                             
CONECT   16   15   55   56   57                                             
CONECT   17   18   15   58   59                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   60                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   64   65   66                                             
CONECT   24   14   25   26   10                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   27   70   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28    9   30   29   27                                             
CONECT   29   30   28   74   75                                             
CONECT   30    6   28   29   31                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   80   81   82                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

71665313
  -OEChem-06212117263D

82 85  0     1  0  0  0  0  0999 V2000
    5.5273    2.2342    2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -4.0178   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    3.7044    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.5965    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    0.8901    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.2651    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0582    0.1843    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9363    1.2202   -0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2313    0.9414    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.7655   -1.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3546    0.3938   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7026   -0.9924    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.9623   -0.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8325   -0.9032    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.4876   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -1.1171    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.2910   -0.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2424    2.0364   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.8780   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.4498   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -0.3701   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.4753    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.5835    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.3169    0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0991   -1.9779   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    0.2167   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -0.8189    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    2.6296    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    1.2316   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -3.2736    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.2689    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7143   -0.4255   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   -5.2835   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6848   -0.9995    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199   -0.9467    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8977   -1.7042   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    2.1920   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    2.0242    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.5226    2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -1.3372    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.8004   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.2807   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -1.7753   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.0405    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.2164   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.5748   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.6836    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.8818    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -0.6494   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.3787   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.9251   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    2.8467   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    2.0190   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    2.3120   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    1.1165   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.1847   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.0167   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.8152   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    2.4394    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    1.6570    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.1885    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.2650    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2087   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -1.5048   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.7231   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.0406   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -1.7658    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9967    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.5971    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.4739   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    1.6911    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.9116    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   -0.4960   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -5.7727   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -5.9159   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -5.1417   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068   -1.0952    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0241    0.0009    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2200   -1.7533    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8119   -1.2209    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -2.7522    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9158   -1.6843   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 72  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 28  2  0  0  0  0
  4 30  2  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 25  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 31  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71665313

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
13
10
15
8
12
7
9
2
14
17
5
11
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
12 0.09
13 0.23
16 0.09
2 -0.43
23 -0.12
25 0.06
26 0.06
28 0.71
29 -0.3
3 -0.57
30 0.66
31 0.49
32 -0.14
33 0.28
34 -0.28
35 0.14
36 0.14
38 0.1
39 0.1
4 -0.57
5 -0.57
6 -0.19
7 -0.19
70 0.15
71 0.15
72 0.5
73 0.15
8 0.09
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 27 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 28 anion
3 34 35 36 hydrophobe
5 10 11 17 19 20 rings
6 6 8 10 11 12 14 rings
7 6 7 8 9 13 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
044586A100000001

> <PUBCHEM_MMFF94_ENERGY>
131.1731

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337391651903424620
11607047 141 18201447930390310603
12120059 9 17822557396691882331
12342043 65 18262798441647596134
12522641 24 18272652346159507386
13533116 47 18412544284656452482
13540713 4 17970328353070627468
13617811 41 17458635514216525006
13726171 33 16485553541753408368
13782708 43 18262233301345535343
13811026 1 17967811644517204479
13835254 42 18336263453277098845
15392192 104 18188494699640537416
15840311 113 18200878499231655837
18335252 98 18334294279622130373
19315958 150 18410014377215641723
1979834 28 18261106405248951156
19841028 212 18408040685145867515
20505436 4 17702940482912845556
21033648 29 18052524754973109480
21130935 74 18411703175910889867
22149856 69 18260276222773296665
22182313 1 17750219358078601884
22224240 67 18339642343430359443
22899556 105 18053399708810337326
23559900 14 18040714706555636844
23569943 247 17899415290687384395
255183 451 18262525775749276878
27425 322 17914614106474940772
3383291 50 17313107493102808019
4093350 32 18341895177582440715
4340502 62 18336543914582634716
5104073 3 18114730530386655865
57816373 69 18341335483193481974
9831232 110 18267867177182852895
9962374 69 18341604898144890974

> <PUBCHEM_SHAPE_MULTIPOLES>
711.52
22.51
3.95
1.81
53.33
5.58
-0.21
11.37
6.76
-12.17
-0.25
-0.28
-0.74
2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1490.119

> <PUBCHEM_SHAPE_VOLUME>
402.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₅

Average Mass

498.7040 Da

Monoisotopic Mass

498.33452 Da

IUPAC Name

2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid

Traditional Name

2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]13C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H46O5/c1-19(2)16-22(32)17-20(3)23-10-12-29(6)25-9-8-24(21(4)27(34)35)30(13-11-26(33)36-7)18-31(25,30)15-14-28(23,29)5/h16,20,23-25H,4,8-15,17-18H2,1-3,5-7H3,(H,34,35)/t20-,23-,24+,25+,28-,29+,30-,31+/m1/s1

InChI Key

MLKXVOOVIJPDAI-LODSACRSSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Gardenia carinata		Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.47	ALOGPS
logP	6.24	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.99 m³·mol⁻¹	ChemAxon
Polarizability	57.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

29417853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rohe AM, Kostev K, Sesterhenn AM: [Impact of the COVID-19 pandemic on consultations and diagnosis in ENT practices in Germany]. Laryngorhinootologie. 2021 Jun 15. doi: 10.1055/a-1510-9686. [PubMed:34130328 ]
Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
Kroger K, Schwarzkopf A, Eder S, Protz K, Munter C, Dissemond J: [Diagnosis and therapy of erysipelas: A position paper of the Society Initiative Chronische Wunde (ICW) e. V.] Dtsch Med Wochenschr. 2021 Jun;146(12):822-830. doi: 10.1055/a-1392-8128. Epub 2021 Jun 15. [PubMed:34130325 ]
Zhou X, Xu M, Xiao X, Wang Y, Jung TP, Ming D: Detection of fixation points using a small visual landmark for brain-computer interfaces. J Neural Eng. 2021 Jul 5;18(4). doi: 10.1088/1741-2552/ac0b51. [PubMed:34130268 ]
Vanneste BGL, Van Limbergen EJ, Marcelissen TA, van Roermund JGH, Lutgens LC, Arnoldussen CWKP, Lambin P, Oelke M: Development of a Management Algorithm for Acute and Chronic Radiation Urethritis and Cystitis. Urol Int. 2021 Jun 15:1-12. doi: 10.1159/000515716. [PubMed:34130300 ]
Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin E (NP0043300)

MOL for NP0043300 (carinatin E)

SDF for NP0043300 (carinatin E)

3D-SDF for NP0043300 (carinatin E)

PDB for NP0043300 (carinatin E)

SMILES for NP0043300 (carinatin E)

INCHI for NP0043300 (carinatin E)

Structure for NP0043300 (carinatin E)

3D Structure for NP0043300 (carinatin E)