NP-MRD: Showing NP-Card for 4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate (NP0243676)

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Record Information

Version

2.0

Created at

2022-09-07 04:16:52 UTC

Updated at

2022-09-07 04:16:52 UTC

NP-MRD ID

NP0243676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate

Description

AC1NB4MV belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate is found in Azadirachta indica. AC1NB4MV is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505002D          

 51 58  0  0  0  0            999 V2000
    2.7106    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9633   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0448   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1671   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1291   -3.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3155    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2511    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.2729    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
  3  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
  9 39  1  0  0  0  0
 20 40  1  0  0  0  0
  9 40  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  4  0  0  0
 48 51  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0
 35 36  1  6
 29 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 45  1  0
  8 42  1  0
 39 23  1  0
 41 42  1  0
 15 51  1  0
 37 25  1  0
 35 27  1  0
 35 31  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 46 91  1  0
 43 89  1  0
 43 90  1  0
 51 95  1  6
 22 71  1  1
 20 69  1  0
 20 70  1  0
 10 62  1  1
  9 60  1  0
  9 61  1  0
  8 59  1  1
  4 56  1  0
  4 57  1  0
  4 58  1  0
  2 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 23 72  1  1
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 28 78  1  0
 29 79  1  1
 31 80  1  1
 33 81  1  0
 34 82  1  0
 36 83  1  0
 38 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 41 88  1  6
M  END


  Mrv1533004161505002D          

 51 58  0  0  0  0            999 V2000
    2.7106    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -3.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.2729    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
  3  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
  9 39  1  0  0  0  0
 20 40  1  0  0  0  0
  9 40  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  4  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(O)OCC23C4C(OCC4(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C2OC4(C)C5CC(OC6OC=CC56O)C4(O)C2(C)C13

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3

> <INCHI_KEY>
PRHIFRRGZHSCGI-UHFFFAOYSA-N

> <FORMULA>
C35H44O16

> <MOLECULAR_WEIGHT>
720.721

> <EXACT_MASS>
720.262935337

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.28522563905864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.13216088566666798

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043297011212221

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428724280498567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.658519287384015

> <JCHEM_POLAR_SURFACE_AREA>
212.03999999999996

> <JCHEM_REFRACTIVITY>
166.2389000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.060   5.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.747   3.499   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.897   2.474   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.359   2.958   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.584   0.966   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.116   0.813   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.117   1.435   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.653   0.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.130  -1.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.980  -0.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.518  -0.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.205  -2.023   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.257  -2.506   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.407  -1.482   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.869  -1.965   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.094   0.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.355  -3.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.815  -4.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.347  -4.999   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.967  -3.589   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.429  -3.106   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.766  -3.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.906  -2.833   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.278  -4.328   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.398  -3.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.081  -1.458   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.975  -0.059   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.484   0.246   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.664  -0.744   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.140  -0.305   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.014  -1.573   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.078  -2.796   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.626  -2.283   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.863  -3.805   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.272  -1.430   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.398  -0.162   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.741  -1.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.734  -0.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.592  -0.574   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.817  -2.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.039  -3.848   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.312  -3.109   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.075  -5.388   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.241  -6.189   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.293   1.476   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.143   2.501   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.456   4.009   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.681   2.017   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.469   3.042   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.931   2.559   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.368   0.509   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   39                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   40   41                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   35                                             
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   25   29   34                                             
CONECT   34   33                                                            
CONECT   35   27   23   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   21   38   39                                             
CONECT   38   37                                                            
CONECT   39   37    5    9                                                  
CONECT   40   20    9   17                                                  
CONECT   41   17   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
4,22-Dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylic acid	Generator
4,22-Dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1,.0,.0,.0,.0,.0,]heptacos-12-ene-4,22-dicarboxylic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₆

Average Mass

720.7210 Da

Monoisotopic Mass

720.26294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(O)OCC23C4C(OCC4(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C2OC4(C)C5CC(OC6OC=CC56O)C4(O)C2(C)C13

InChI Identifier

InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3

InChI Key

PRHIFRRGZHSCGI-UHFFFAOYSA-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetracarboxylic acid or derivatives
Furopyran
Oxepane
Fatty acid ester
Oxane
Pyran
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Furan
Dihydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.1	ALOGPS
logP	-0.13	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	212.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.24 m³·mol⁻¹	ChemAxon
Polarizability	71.29 Å³	ChemAxon
Number of Rings	8	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

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

4487358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate (NP0243676)

MOL for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

3D MOL for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

3D SDF for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

3D-SDF for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

PDB for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

3D PDB for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

SMILES for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

INCHI for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

Structure for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)

3D Structure for NP0243676 (4,22-dimethyl 23-(acetyloxy)-4,7,14-trihydroxy-6,16-dimethyl-25-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate)