NP-MRD: Showing NP-Card for (1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate (NP0327142)

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Record Information

Version

1.0

Created at

2022-09-12 09:25:45 UTC

Updated at

2022-09-12 09:25:45 UTC

NP-MRD ID

NP0327142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Description

(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl benzoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate is found in Taxus mairei. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl benzoate (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211252D          

 52 57  0  0  1  0            999 V2000
    1.4439   -2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7160   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3922   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9624   -1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7326    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9387    1.5378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3535    2.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    5.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    4.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    1.6850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5622    1.6914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5736    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
  2  3  2  0
  2  4  1  0
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 22 21  1  0
 21 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  1  1
  8  6  1  0
  6  7  2  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  2  0
 32 50  1  0
 50 51  1  0
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 35 36  1  0
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 40 41  1  0
 41 42  2  0
 42 43  1  0
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  6  5  1  0
 46 41  1  0
 50 49  1  0
 31 26  1  0
  8 21  1  0
 13 16  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
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 48 88  1  0
 48 89  1  0
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 35 80  1  1
 34 78  1  0
 34 79  1  0
 33 77  1  0
 22 71  1  1
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 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 21 70  1  6
 15 65  1  0
 15 66  1  0
 13 64  1  1
 12 62  1  0
 12 63  1  0
 10 60  1  6
 11 61  1  0
  9 57  1  0
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 19 67  1  0
 19 68  1  0
 19 69  1  0
 51 91  1  0
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 51 93  1  0
 52 94  1  0
 52 95  1  0
 52 96  1  0
 39 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
M  END


  Mrv1652309122211252D          

 52 57  0  0  1  0            999 V2000
    1.4439   -2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7160   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3922   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9624   -1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7326    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    2.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    0.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9387    1.5378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3535    2.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    5.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    4.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    1.6850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3416    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.6914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1513    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    0.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(COC4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29?,32+,33-,35-,38+,39-,40+/m0/s1

> <INCHI_KEY>
PPZXDJGRIUOJEB-KQMRPOLLSA-N

> <FORMULA>
C40H44O12

> <MOLECULAR_WEIGHT>
716.78

> <EXACT_MASS>
716.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14767729097076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_LOGP>
4.076619665999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.296393934586451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.373982311036897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048164036474777

> <JCHEM_POLAR_SURFACE_AREA>
171.96

> <JCHEM_REFRACTIVITY>
184.91629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.695  -4.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.476  -3.220   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.016  -3.233   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.717  -1.880   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.499  -0.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.070  -0.841   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.415  -2.342   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.336   0.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.332  -1.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.573  -0.829   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.396  -2.359   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.986  -0.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.162   1.314   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.079   2.551   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.842   3.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.925   2.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.967   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.534   4.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.576   6.076   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.057   5.096   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.512   1.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.486   2.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.260   4.202   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.494   5.538   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.954   5.543   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.268   6.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.503   8.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.277   9.536   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.817   9.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.583   8.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.808   6.864   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.879   3.145   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.371   4.605   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.445   3.893   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.049   3.157   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.282   3.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.618   3.164   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.622   1.624   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.950   3.937   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.285   3.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.617   3.943   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.953   3.176   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.284   3.949   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.281   5.489   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.945   6.256   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.614   5.483   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.103   1.580   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.236   0.819   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.463   0.706   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.279   1.863   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.220   0.645   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.804   1.650   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   13   17   21                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16    8   22                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   22   33   34   50                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   35   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    5   50                                                  
CONECT   50   49   32   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-Bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₄₀H₄₄O₁₂

Average Mass

716.7800 Da

Monoisotopic Mass

716.28328 Da

IUPAC Name

(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(COC4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29?,32+,33-,35-,38+,39-,40+/m0/s1

InChI Key

PPZXDJGRIUOJEB-KQMRPOLLSA-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
Taxus mairei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Styrene
Benzoyl
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxetane
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.08	ChemAxon
pKa (Strongest Acidic)	10.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.92 m³·mol⁻¹	ChemAxon
Polarizability	74.15 Å³	ChemAxon
Number of Rings	6	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

4479149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate (NP0327142)

MOL for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D MOL for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D SDF for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D-SDF for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

PDB for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D PDB for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

SMILES for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

INCHI for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

Structure for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D Structure for NP0327142 ((1s,2s,3r,4s,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2e)-3-phenylprop-2-enoyl]oxy}-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)