NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate (NP0259820)

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Record Information

Version

2.0

Created at

2022-09-08 01:49:03 UTC

Updated at

2022-09-08 01:49:03 UTC

NP-MRD ID

NP0259820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

Description

CHEMBL448218 belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate is found in Feroniella lucida and Raulinoa echinata. Based on a literature review very few articles have been published on CHEMBL448218.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203492D          

 47 53  0  0  1  0            999 V2000
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2419    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2667    2.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  1  1  0  0  0
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 21 23  1  0  0  0  0
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 28 27  1  1  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 17 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
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   -0.3978   -0.2285   -0.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  6  7  1  0
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  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
 34 41  1  0
 41 42  1  0
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 43 44  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 28 21  1  0
 21 22  1  6
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
  8  3  1  0
 45 12  1  0
 17 15  1  0
 21 23  1  0
 28 26  1  0
 42 32  1  0
 31 26  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
 12 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  6
 32 84  1  1
 33 85  1  0
 33 86  1  0
 34 87  1  1
 42 97  1  6
 44 98  1  0
 44 99  1  0
 44100  1  0
 35 88  1  6
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 19 67  1  1
 20 68  1  0
 18 65  1  0
 18 66  1  0
 17 64  1  1
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
M  END


  Mrv1652309082203492D          

 47 53  0  0  1  0            999 V2000
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 17 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H]4C[C@@H](O[C@H]4OC)[C@H](O)C(C)(C)O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3/t23-,24-,26+,27+,28-,29+,30-,31-,33+,36+,37-,38+,39+/m0/s1

> <INCHI_KEY>
YERUMUXLLQMXCB-RYYKTKLLSA-N

> <FORMULA>
C39H59NO7

> <MOLECULAR_WEIGHT>
653.901

> <EXACT_MASS>
653.429153244

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.10596399810647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 2-(methylamino)benzoate

> <JCHEM_LOGP>
5.687117385333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099421308468777

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.050987922714146

> <JCHEM_PKA_STRONGEST_BASIC>
2.1340524850692106

> <JCHEM_POLAR_SURFACE_AREA>
117.48000000000002

> <JCHEM_REFRACTIVITY>
181.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.392   2.311   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.399   1.134   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.923  -0.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.439  -0.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.962  -2.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.969  -3.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.453  -2.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.930  -1.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.414  -1.221   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.421  -2.398   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.311   1.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.231   4.846   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.600   6.342   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.341   3.779   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.452   2.712   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.409   4.890   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.274   2.669   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.187   5.023   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.458   6.539   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.164  -2.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.524  -1.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   23                                             
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26   28                                                       
CONECT   28   27   26   21   29                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   34   42                                                       
CONECT   42   41   32   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   17   12   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₉NO₇

Average Mass

653.9010 Da

Monoisotopic Mass

653.42915 Da

IUPAC Name

(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 2-(methylamino)benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H]4C[C@@H](O[C@H]4OC)[C@H](O)C(C)(C)O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C

InChI Identifier

InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3/t23-,24-,26+,27+,28-,29+,30-,31-,33+,36+,37-,38+,39+/m0/s1

InChI Key

YERUMUXLLQMXCB-RYYKTKLLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Feroniella lucida	LOTUS Database	35616633
Raulinoa echinata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.69	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.45 m³·mol⁻¹	ChemAxon
Polarizability	75.11 Å³	ChemAxon
Number of Rings	7	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

10276034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate (NP0259820)

MOL for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D MOL for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D SDF for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D-SDF for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

PDB for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D PDB for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

SMILES for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

INCHI for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

Structure for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D Structure for NP0259820 ((1s,2r,3r,5r,7s,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)