NP-MRD: Showing NP-Card for 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0196274)

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Record Information

Version

2.0

Created at

2022-09-04 14:19:59 UTC

Updated at

2022-09-04 14:19:59 UTC

NP-MRD ID

NP0196274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

Description

4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate is found in Azadirachta indica. 4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509232D          

 51 58  0  0  0  0            999 V2000
    5.5775   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    3.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4480   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9090   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6367    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6913    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.2780    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
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  5 25  1  0  0  0  0
  9 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 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

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  9  8  1  0
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  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 10 11  1  0
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 15 16  1  1
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 33 27  1  0
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 15 51  1  0
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  9 61  1  0
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  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
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 13 65  1  0
 19 66  1  0
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 26 76  1  0
 41 88  1  1
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 30 78  1  0
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 31 80  1  6
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  1
 37 85  1  0
 38 86  1  0
 40 87  1  0
M  END


  Mrv1533004241509232D          

 51 58  0  0  0  0            999 V2000
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    5.9686   -0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    3.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.2780    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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
  9 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 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>
NP0196274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(O)OCC23C4C(OCC4(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

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

> <INCHI_KEY>
FTNJWQUOZFUQQJ-UHFFFAOYSA-N

> <FORMULA>
C35H44O16

> <MOLECULAR_WEIGHT>
720.721

> <EXACT_MASS>
720.262935337

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90006933370879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-0.13216088566666798

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267823359991683

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42915769108851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.396151453593199

> <JCHEM_POLAR_SURFACE_AREA>
215.33999999999995

> <JCHEM_REFRACTIVITY>
166.2389000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.411  -2.673   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.141  -1.317   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.332  -0.007   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.062   1.349   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.793  -0.053   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.999  -1.579   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.908   1.483   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.609   1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.488   0.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.218   2.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.409   3.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.869   3.513   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.060   4.824   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.790   6.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.330   6.225   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.981   7.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.139   2.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.497   1.293   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.703  -0.233   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.218  -0.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.027  -1.819   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.297  -3.175   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.567  -1.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.029  -2.257   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.297  -0.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.344  -3.297   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.841  -2.962   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.302  -4.431   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.802  -4.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.539  -5.953   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.028  -4.972   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.880  -3.405   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.754  -4.673   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.307  -6.147   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.291  -7.332   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.468  -8.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.975  -8.253   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.876  -6.716   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.570  -7.532   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.948   0.847   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.055   3.252   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.461   4.737   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.566   2.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.482   3.954   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.757   2.294   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.487   3.650   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.678   4.961   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.027   3.696   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.757   5.052   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.296   5.097   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.836   2.386   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   25                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25   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   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23    5    9                                                  
CONECT   26   23   27   28   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   26   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   34   39                                             
CONECT   39   38                                                            
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
4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0,.0,]pentadecane-4,11-dicarboxylic acid	Generator
4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-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)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

InChI Identifier

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

InChI Key

FTNJWQUOZFUQQJ-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 tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.53	ALOGPS
logP	-0.13	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	215.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.24 m³·mol⁻¹	ChemAxon
Polarizability	69.9 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

2263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0196274)

MOL for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D MOL for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D SDF for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D-SDF for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

PDB for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D PDB for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

SMILES for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

INCHI for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

Structure for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D Structure for NP0196274 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)