NP-MRD: Showing NP-Card for 6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate (NP0173218)

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Record Information

Version

2.0

Created at

2022-09-03 10:18:52 UTC

Updated at

2022-09-03 10:18:52 UTC

NP-MRD ID

NP0173218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate

Description

6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]Octadecan-5-yl deca-2,4-dienoate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. 6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate is found in Daphne genkwa. 6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]Octadecan-5-yl deca-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509122D          

 47 52  0  0  0  0            999 V2000
    9.7965    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -1.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0847   -0.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.2485    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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
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   -4.6572    0.1154    1.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2185   -2.6268    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.8401   -0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1221    1.5545    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4262    2.4399   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.1542    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8533   -0.4866    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0
  8 46  1  0
  4 18  1  0
  9 10  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 41 86  1  0
 41 87  1  0
 40 84  1  0
 40 85  1  0
 39 82  1  0
 39 83  1  0
 38 80  1  0
 38 81  1  0
 37 79  1  0
 36 78  1  0
 35 77  1  0
 34 76  1  0
 30 75  1  6
 43 91  1  1
 44 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  6
 29 74  1  0
 26 72  1  6
 27 73  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 20 66  1  1
 21 67  1  0
 19 65  1  6
 18 64  1  1
  5 53  1  0
  5 54  1  0
  6 55  1  6
  7 56  1  0
  7 57  1  0
  7 58  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
M  END


  Mrv1533004241509122D          

 47 52  0  0  0  0            999 V2000
    9.7965    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -1.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.2485    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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CC=CC(=O)OC1C(C)CC2C1(O)C(O)C(O)(CO)C(O)C1C3OC4(OC3(CC(C)C21O4)C(C)=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)44-30-23(4)19-26-35(30,43)32(41)33(42,21-38)29(40)28-31-34(22(2)3)20-24(5)36(26,28)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,38,40-43H,2,6-9,19-21H2,1,3-5H3

> <INCHI_KEY>
JUJGXBCUCIDDJX-UHFFFAOYSA-N

> <FORMULA>
C37H50O10

> <MOLECULAR_WEIGHT>
654.797

> <EXACT_MASS>
654.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.21181918285797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.7046558843333335

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727951530164525

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.867203448556404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1446644189393878

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
174.10679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.287   8.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.931   6.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.456   6.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.100   4.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.624   4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.269   2.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.793   2.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.437   0.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.962   0.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.606  -1.225   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.726  -2.282   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.131  -1.666   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.011  -0.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208   0.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.560   1.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.816   1.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.759   0.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.497  -0.893   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.465  -2.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.901  -2.313   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.922  -3.466   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.419  -2.732   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.157  -4.084   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.266  -3.753   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.573  -5.262   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.168  -1.835   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.816  -2.573   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.089  -0.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.583   0.557   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.158  -0.464   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.125  -1.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.141   0.601   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.022   1.788   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.371   2.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.845   2.053   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.005   3.066   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.242   0.724   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.938  -1.332   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.030   2.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.553   4.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.486   2.695   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.336  -2.353   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.087  -3.697   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.298  -5.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.242  -4.998   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.993  -3.653   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.204  -2.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38   42                                             
CONECT   32   31   33                                                       
CONECT   33   32   29   34   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   28   38                                             
CONECT   38   37   31                                                       
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   31   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0,.0,.0,]octadecan-5-yl deca-2,4-dienoic acid	Generator
6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoic acid	Generator

Chemical Formula

C₃₇H₅₀O₁₀

Average Mass

654.7970 Da

Monoisotopic Mass

654.34040 Da

IUPAC Name

6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate

Traditional Name

6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=CC(=O)OC1C(C)CC2C1(O)C(O)C(O)(CO)C(O)C1C3OC4(OC3(CC(C)C21O4)C(C)=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)44-30-23(4)19-26-35(30,43)32(41)33(42,21-38)29(40)28-31-34(22(2)3)20-24(5)36(26,28)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,38,40-43H,2,6-9,19-21H2,1,3-5H3

InChI Key

JUJGXBCUCIDDJX-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
Daphne genkwa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
1,3-dioxepane
Fatty acid ester
Dioxepane
Ortho ester
Carboxylic acid orthoester
Meta-dioxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Orthocarboxylic acid derivative
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
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	3.66	ALOGPS
logP	4.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.11 m³·mol⁻¹	ChemAxon
Polarizability	71.21 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate (NP0173218)

MOL for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

3D MOL for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

3D SDF for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

3D-SDF for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

PDB for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

3D PDB for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

SMILES for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

INCHI for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

Structure for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)

3D Structure for NP0173218 (6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-5-yl deca-2,4-dienoate)