NP-MRD: Showing NP-Card for (-)-Neobeguin (NP0076898)

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Record Information

Version

2.0

Created at

2022-04-28 22:05:12 UTC

Updated at

2022-04-28 22:05:12 UTC

NP-MRD ID

NP0076898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Neobeguin

Description

Methyl 2-[(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate 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. (-)-Neobeguin is found in Neobeguea mahafalensis. Based on a literature review very few articles have been published on methyl 2-[(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200052D          

 51 58  0  0  1  0            999 V2000
    3.8027    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0771    0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9637    0.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2872    1.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7556    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6017    1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    3.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5475    1.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.3823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7010    1.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9157    2.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3620    1.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5909    0.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4920    0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3858    0.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5690   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2657   -0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5594    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3485    2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0118    4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.3235    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
  4 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  6  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 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  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  6  0  0  0
 30 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 26 42  1  6  0  0  0
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 47 48  1  0  0  0  0
 27 49  1  6  0  0  0
 24 50  1  0  0  0  0
  2 50  1  6  0  0  0
 24 51  1  6  0  0  0
M  END

     RDKit          3D

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 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 30 31  1  0
 31 35  2  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 15 50  1  0
 50 51  1  1
 50  6  1  0
 45  7  1  0
 32 31  1  0
 43 10  1  0
 50 10  1  0
 37 12  1  0
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 20 18  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
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  8 59  1  0
  8 60  1  0
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  9 62  1  0
 13 63  1  0
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 16 67  1  0
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 19 72  1  0
 30 82  1  1
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 38 86  1  6
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 48 93  1  0
 48 94  1  0
 23 74  1  0
 24 75  1  6
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 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 35 85  1  0
 33 84  1  0
 32 83  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
M  END


  Mrv1652304292200052D          

 51 58  0  0  1  0            999 V2000
    3.8027    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0771    0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9637    0.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2872    1.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7556    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6017    1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    3.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    1.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.3823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7010    1.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9157    2.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3620    1.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5909    0.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4920    0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3858    0.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5690   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    4.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.3235    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
  4 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 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  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  6  0  0  0
 30 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 29 42  1  0  0  0  0
 26 42  1  6  0  0  0
 29 43  1  1  0  0  0
 28 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 49  1  6  0  0  0
 24 50  1  0  0  0  0
  2 50  1  6  0  0  0
 24 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@@H](OC(=O)\C([C@H]7[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(C)=O)=C(/O)C(C)C)C2=COC=C2)[C@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-17(2)24(41)23-25-30(5,26(48-27(23)42)20-10-13-45-15-20)11-12-34-32(7)21(14-22(40)44-9)31(6)16-35(32)36(43,28(31)46-18(3)38)29(47-19(4)39)37(25,34)51-33(8,49-34)50-35/h10,13,15,17,21,25-26,28-29,41,43H,11-12,14,16H2,1-9H3/b24-23-/t21-,25+,26-,28-,29+,30+,31+,32-,33+,34-,35+,36-,37+/m0/s1

> <INCHI_KEY>
KSKYWUDAKIJEBA-NGJGFOSGSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.39313751611729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.908041128

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.736578198443558

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463131484443892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8620949872789208

> <JCHEM_POLAR_SURFACE_AREA>
186.48999999999998

> <JCHEM_REFRACTIVITY>
171.01090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.098   3.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.716   2.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.611   1.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.266   1.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.869   3.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.877   4.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.398   3.332   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.323   2.101   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.719   0.684   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.644  -0.547   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.191   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.587  -0.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.058  -1.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454  -2.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.133   0.128   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.512  -2.149   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.002   4.749   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.211   6.070   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.223   7.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.639   6.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.503   5.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.471   4.564   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.489   3.093   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.141   4.775   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.322   4.536   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.603   2.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.042   3.508   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.576   4.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.542   2.993   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.970   1.019   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.652   1.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.320   0.590   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.662  -0.912   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.533  -1.959   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.875  -3.460   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.061  -1.504   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.458  -0.524   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.997  -0.175   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.477   0.071   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.496  -1.123   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.071   1.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.808   1.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.044   3.349   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.262   5.779   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.799   6.260   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.651   5.234   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.485   7.768   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.022   8.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.739   4.882   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002   3.941   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.715   6.204   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27   50                                             
CONECT    3    2    4   23   32                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   22                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17    7   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22    5                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   50   51                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   31   42                                             
CONECT   27   26    2   28   49                                             
CONECT   28   27   29   44                                                  
CONECT   29   28   30   42   43                                             
CONECT   30   29   31   38                                                  
CONECT   31   30   26   32   37                                             
CONECT   32   31    3   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31                                                            
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   29   26                                                       
CONECT   43   29                                                            
CONECT   44   28   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   27                                                            
CONECT   50   24    2                                                       
CONECT   51   24                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-16-yl]acetic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

methyl 2-[(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

Traditional Name

methyl [(1R,2S,3Z,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@@H](OC(=O)\C([C@H]7[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(C)=O)=C(/O)C(C)C)C2=COC=C2)[C@]14C

InChI Identifier

InChI=1S/C37H46O14/c1-17(2)24(41)23-25-30(5,26(48-27(23)42)20-10-13-45-15-20)11-12-34-32(7)21(14-22(40)44-9)31(6)16-35(32)36(43,28(31)46-18(3)38)29(47-19(4)39)37(25,34)51-33(8,49-34)50-35/h10,13,15,17,21,25-26,28-29,41,43H,11-12,14,16H2,1-9H3/b24-23-/t21-,25+,26-,28-,29+,30+,31+,32-,33+,34-,35+,36-,37+/m0/s1

InChI Key

KSKYWUDAKIJEBA-NGJGFOSGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Neobeguea mahafalensis	Plant	KNApSAcK

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
Mexicanolide
Prostaglandin skeleton
Eicosanoid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Pyran
Fatty acyl
Oxane
Meta-dioxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Enol
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	3.29	ALOGPS
logP	2.91	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	71.39 Å³	ChemAxon
Number of Rings	8	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Neobeguin (NP0076898)

MOL for NP0076898 ((-)-Neobeguin)

3D MOL for NP0076898 ((-)-Neobeguin)

3D SDF for NP0076898 ((-)-Neobeguin)

3D-SDF for NP0076898 ((-)-Neobeguin)

PDB for NP0076898 ((-)-Neobeguin)

3D PDB for NP0076898 ((-)-Neobeguin)

SMILES for NP0076898 ((-)-Neobeguin)

INCHI for NP0076898 ((-)-Neobeguin)

Structure for NP0076898 ((-)-Neobeguin)

3D Structure for NP0076898 ((-)-Neobeguin)