NP-MRD: Showing NP-Card for 2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate (NP0252021)

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Record Information

Version

2.0

Created at

2022-09-07 15:24:21 UTC

Updated at

2022-09-07 15:24:22 UTC

NP-MRD ID

NP0252021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

Description

2-[(Acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate is found in Picrorhiza kurrooa. 2-[(Acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518392D          

 54 58  0  0  0  0            999 V2000
    1.7380    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    5.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -5.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8778   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3923   -3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 24 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  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 21 46  1  0  0  0  0
 17 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 16 54  1  0  0  0  0
 47 54  1  0  0  0  0
M  END

     RDKit          3D

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    1.4281   -0.5642   -0.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4166    0.2584   -1.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 21  1  0
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 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 50  3  1  0
 10  9  1  0
 34 16  1  0
 40 47  1  0
 14 39  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
 48 90  1  0
 49 91  1  0
 53 92  1  0
 53 93  1  0
 53 94  1  0
  9 59  1  6
 47 89  1  1
 41 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 39 83  1  6
 10 60  1  6
 11 61  1  0
 12 62  1  0
 14 63  1  6
 16 64  1  6
 18 65  1  6
 19 66  1  0
 19 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  6
 32 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  1
 37 80  1  0
 37 81  1  0
 37 82  1  0
M  END


  Mrv1533004231518392D          

 54 58  0  0  0  0            999 V2000
    1.7380    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    5.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -5.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -5.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -5.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -5.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 24 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  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 21 46  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 16 54  1  0  0  0  0
 47 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)C(=O)OC1C2OC2(COC(C)=O)C2C1C=COC2OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O19/c1-15(36)45-13-25-28(48-18(4)39)29(49-19(5)40)30(50-20(6)41)34(51-25)53-33-26-22(10-11-44-33)27(31-35(26,54-31)14-46-16(2)37)52-32(42)21-8-9-23(47-17(3)38)24(12-21)43-7/h8-12,22,25-31,33-34H,13-14H2,1-7H3

> <INCHI_KEY>
KWVNDXWEYANTFF-UHFFFAOYSA-N

> <FORMULA>
C35H40O19

> <MOLECULAR_WEIGHT>
764.686

> <EXACT_MASS>
764.216379068

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4718014475366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
0.7187129993333315

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8254577229853326

> <JCHEM_POLAR_SURFACE_AREA>
233.54999999999998

> <JCHEM_REFRACTIVITY>
170.36660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.244   8.309   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.358   6.774   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.745   6.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.859   4.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.246   3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.519   4.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.405   6.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.904   8.506   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.177   9.373   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.064  10.909   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.564   8.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.360   2.363   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.747   1.694   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.437  -4.680   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.916  -4.249   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.282  -2.753   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.028  -5.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.817  -8.736   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.183  -7.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.929  -9.801   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.493 -11.093   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.972 -10.663   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.127 -12.589   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.790  -9.394   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.903 -10.459   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.312  -9.824   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.156  -6.266   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.466  -7.077   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.800  -6.995   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.025  -1.034   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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   54                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   23   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   21   17   47                                                  
CONECT   47   46   48   53   54                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   47   54                                                       
CONECT   54   53   16   47                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-[(Acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoic acid	Generator
2-[(Acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₉

Average Mass

764.6860 Da

Monoisotopic Mass

764.21638 Da

IUPAC Name

2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

Traditional Name

2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)C(=O)OC1C2OC2(COC(C)=O)C2C1C=COC2OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C35H40O19/c1-15(36)45-13-25-28(48-18(4)39)29(49-19(5)40)30(50-20(6)41)34(51-25)53-33-26-22(10-11-44-33)27(31-35(26,54-31)14-46-16(2)37)52-32(42)21-8-9-23(47-17(3)38)24(12-21)43-7/h8-12,22,25-31,33-34H,13-14H2,1-7H3

InChI Key

KWVNDXWEYANTFF-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
Picrorhiza kurrooa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen 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	2.23	ALOGPS
logP	0.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	233.55 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	170.37 m³·mol⁻¹	ChemAxon
Polarizability	75.47 Å³	ChemAxon
Number of Rings	5	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

13834189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate (NP0252021)

MOL for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D MOL for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D SDF for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D-SDF for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

PDB for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D PDB for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

SMILES for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

INCHI for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

Structure for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D Structure for NP0252021 (2-[(acetyloxy)methyl]-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)