NP-MRD: Showing NP-Card for (2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (NP0183512)

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Record Information

Version

2.0

Created at

2022-09-03 22:25:58 UTC

Updated at

2022-09-03 22:25:58 UTC

NP-MRD ID

NP0183512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

Description

7-Methoxygambogellic acid belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. (2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is found in Garcinia hanburyi. Based on a literature review very few articles have been published on 7-Methoxygambogellic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200252D          

 48 54  0  0  1  0            999 V2000
    8.2839    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7080    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0454    3.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    4.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    1.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1811    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6101    1.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6718    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0095   -0.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
 15 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
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 32 31  1  6  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  6  0  0  0
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 40 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    3.6736   -2.0799    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1814   -3.5335    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -1.7557    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0500   -1.0348    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9128    1.9079    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    3.0627    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    4.2040    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7015    0.3642    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.0109    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.5317   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5333   -1.6979   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 44 94  1  0
 13 65  1  0
 10 64  1  6
  9 62  1  0
  9 63  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 54  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 27 75  1  0
M  END


  Mrv1652309042200252D          

 48 54  0  0  1  0            999 V2000
    8.2839    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7080    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0454    3.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    4.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    1.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1811    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6718    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 19 21  1  0  0  0  0
 16 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
 15 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  6  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0183512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12C[C@H]3C(C)(C)O[C@@](C\C=C(\C)C(O)=O)(C1=O)[C@]31OC3=C(C(O)=C4C5CC(C)(CCC5C(C)=C)OC4=C3CC=C(C)C)C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-,36?,37-,38-,39+/m0/s1

> <INCHI_KEY>
ADCLULBCVNNGML-ZLLHNYIWSA-N

> <FORMULA>
C39H46O9

> <MOLECULAR_WEIGHT>
658.788

> <EXACT_MASS>
658.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.00296925050034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1^{8,12}.0^{2,17}.0^{2,21}.0^{4,15}.0^{6,13}]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
7.081881356333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.116253274700568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.785826839663014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8747934985029526

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
181.37070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1^{8,12}.0^{2,17}.0^{2,21}.0^{4,15}.0^{6,13}]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.463   6.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.854   4.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.444   5.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.869   3.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.633   2.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.227   0.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.890   0.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.372  -1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.136   2.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.384   4.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.046   3.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.963   4.370   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.403   5.901   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.473   3.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.068   2.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.151   1.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.971  -0.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.410  -1.842   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.903  -2.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.321  -3.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.977  -1.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.641   1.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.404   0.453   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.525   2.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.107   3.050   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.922   4.508   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.082   5.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.598   5.332   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.818   6.792   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.201   8.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.049   3.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.059   2.036   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.071   0.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.550  -0.039   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.984  -0.746   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.005   1.934   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.271   2.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.987   1.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.423   0.257   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.418  -1.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.750  -2.057   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.083  -2.050   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.079  -3.590   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.751  -1.276   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.420   4.298   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.821   4.547   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.406   5.118   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.844   6.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   47                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   11   23                                                  
CONECT   23   22    7                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   32   37                                             
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31   45                                             
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   25   38   45                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   37   28   46                                                  
CONECT   46   45                                                            
CONECT   47   26   14   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
7-Methoxygambogellate	Generator

Chemical Formula

C₃₉H₄₆O₉

Average Mass

658.7880 Da

Monoisotopic Mass

658.31418 Da

IUPAC Name

(2Z)-4-[(1S,2S,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1^{8,12}.0^{2,17}.0^{2,21}.0^{4,15}.0^{6,13}]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@]12C[C@H]3C(C)(C)O[C@@](C\C=C(\C)C(O)=O)(C1=O)[C@]31OC3=C(C(O)=C4C5CC(C)(CCC5C(C)=C)OC4=C3CC=C(C)C)C(=O)C1=C2

InChI Identifier

InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-,36?,37-,38-,39+/m0/s1

InChI Key

ADCLULBCVNNGML-ZLLHNYIWSA-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
Garcinia hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Phenol
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Oxolane
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	7.08	ChemAxon
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	181.37 m³·mol⁻¹	ChemAxon
Polarizability	71 Å³	ChemAxon
Number of Rings	7	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

C00047154

Chemspider ID

24613941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25208761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (NP0183512)

MOL for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

PDB for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

SMILES for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

INCHI for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

Structure for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0183512 ((2z)-4-[(1s,2s,19r,21r)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)