NP-MRD: Showing NP-Card for Artekeiskeanol D (NP0025833)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:00 UTC

Updated at

2021-06-29 23:51:01 UTC

NP-MRD ID

NP0025833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artekeiskeanol D

Provided By

JEOL Database JEOL Logo

Description

Artekeiskeanol D is found in Artemisia keiskeana. Artekeiskeanol D was first documented in 2001 (Kwak, J. H., et al.). Based on a literature review very few articles have been published on Artekeiskeanol D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

 53 54  0  0  0  0            999 V2000
    0.3835   -2.3466   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5977   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.9126   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.0943   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.4304    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.5995    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.0508    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.9437    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5189    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.0893    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    0.4141    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6130    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    1.4862    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8421    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.0194   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.2254   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.3979   -1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5561    1.6143   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    2.4833   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.4365    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.5243   -0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5816    1.2343   -0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4004    0.8542    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2619    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4555    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4015    0.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8821   -1.5208    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.7548   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.2226   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.7055   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -1.7633   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361   -1.2525   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -0.0483    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -0.2089    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.3684    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    0.9289    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.2281   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.2623   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.9552   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.3308    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    3.2722    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.4697    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    3.3687   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.7360   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.3911   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.4286   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    1.6000    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.3763    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.5228    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.3700    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -2.3398    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.2955   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.7052    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  2  0  0  0  0
 15 12  2  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  2  0  0  0  0
  5  6  1  0  0  0  0
 19 21  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10  8  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  2  0  0  0  0
  7  6  2  0  0  0  0
 24 25  1  0  0  0  0
  5 11  2  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 24 26  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 26 27  1  0  0  0  0
  4 31  1  0  0  0  0
  7 33  1  0  0  0  0
  6 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
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 25 50  1  0  0  0  0
 20 40  1  0  0  0  0
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 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 27 53  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.3835   -2.3466   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5977   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.9126   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.0943   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.4304    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.5995    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.0508    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.9437    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5189    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.0893    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    0.4141    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6130    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    1.4862    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8421    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.0194   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.2254   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.3979   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.6143   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    2.4833   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.4365    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.5243   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.2343   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.8542    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2619    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4555    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4015    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.5208    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5633    0.9289    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.2281   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.2623   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0179    4.4697    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    3.3687   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.7360   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.3911   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.4286   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6958   -0.5228    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.3700    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 53  1  0
M  END


  Mrv1652306192119513D          

 53 54  0  0  0  0            999 V2000
    0.3835   -2.3466   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5977   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.9126   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.0943   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.4304    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.5995    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.0508    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.9437    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5189    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.0893    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    0.4141    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6130    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    1.4862    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8421    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.0194   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.2254   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0087   -1.7633   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2312   -0.0483    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -0.2089    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6537    1.3911   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.4286   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    1.6000    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.3763    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.5228    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.3700    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -2.3398    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.2955   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.7052    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  2  0  0  0  0
 15 12  2  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  2  0  0  0  0
  5  6  1  0  0  0  0
 19 21  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10  8  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  2  0  0  0  0
  7  6  2  0  0  0  0
 24 25  1  0  0  0  0
  5 11  2  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 24 26  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 26 27  1  0  0  0  0
  4 31  1  0  0  0  0
  7 33  1  0  0  0  0
  6 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C(OC([H])([H])[H])C2=C(C([H])=C([H])C(=O)O2)C([H])=C1OC([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-14(6-5-7-15(2)13-22)10-11-26-20-17(24-3)12-16-8-9-18(23)27-19(16)21(20)25-4/h7-10,12,22H,5-6,11,13H2,1-4H3/b14-10+,15-7-

> <INCHI_KEY>
BDQHRGSXCJSGNQ-PAELYHLGSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.031184929399075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6,8-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.0505350263333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644017338229773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162582972

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
105.6337

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6,8-dimethoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.3835   -2.3466   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5977   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.9126   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.0943   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.4304    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.5995    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.0508    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.9437    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5189    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.0893    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    0.4141    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6130    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    1.4862    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8421    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.0194   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.2254   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.3979   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.6143   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    2.4833   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.4365    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.5243   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.2343   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.8542    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2619    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4555    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4015    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.5208    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.7548   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.2226   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.7055   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -1.7633   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361   -1.2525   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -0.0483    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -0.2089    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.3684    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    0.9289    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.2281   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.2623   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.9552   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.3308    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    3.2722    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.4697    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    3.3687   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.7360   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.3911   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.4286   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    1.6000    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.3763    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.5228    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.3700    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -2.3398    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.2955   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.7052    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  2  0
  8  9  2  0
 15 12  2  0
 16 17  1  0
 12 11  1  0
 17 18  1  0
  5  4  1  0
 18 19  2  0
  5  6  1  0
 19 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
 22 23  1  0
  8  7  1  0
 23 24  2  0
  7  6  2  0
 24 25  1  0
  5 11  2  0
 19 20  1  0
 15 16  1  0
 24 26  1  0
 12 13  1  0
  3  2  1  0
 13 14  1  0
  3 15  1  0
 26 27  1  0
  4 31  1  0
  7 33  1  0
  6 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 26 51  1  0
 26 52  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.384  -2.347  -1.671  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.543  -1.598  -2.041  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.099  -0.913  -0.992  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.475  -1.094  -0.815  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.145  -0.430   0.215  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.573  -0.600   0.430  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.170   0.051   1.434  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.435   0.944   2.346  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.017   1.519   3.258  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.076   1.089   2.117  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.425   0.414   1.060  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.052   0.613   0.895  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.419   1.486   1.741  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.402   0.842   2.510  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.397  -0.019  -0.170  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.068   0.225  -0.402  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.081   1.398  -1.214  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.556   1.614  -1.363  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.338   2.483  -0.690  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.848   3.437   0.367  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.836   2.524  -0.938  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.582   1.234  -0.553  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.400   0.854   0.894  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.834  -0.262   1.398  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.742  -0.456   2.891  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.273  -1.401   0.590  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.882  -1.521   0.844  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.520  -1.755  -1.844  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.334  -3.223  -2.325  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.424  -2.705  -0.637  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.009  -1.763  -1.486  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.136  -1.252  -0.228  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.231  -0.048   1.628  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.632  -0.209   2.722  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.325   1.368   3.466  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.563   0.929   2.005  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.353   1.228  -2.207  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.422   2.262  -0.769  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.020   0.955  -2.095  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.785   3.331   0.593  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.390   3.272   1.304  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.018   4.470   0.047  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.279   3.369  -0.393  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.013   2.736  -2.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.654   1.391  -0.726  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.289   0.429  -1.231  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.779   1.600   1.594  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.256  -1.376   3.187  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.696  -0.523   3.207  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.200   0.370   3.446  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.756  -2.340   0.884  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.412  -1.296  -0.487  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.469  -0.705   0.498  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    4    2   15                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   32                                                  
CONECT    7    8    6   33                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10    5                                                  
CONECT   12   15   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   34   35   36                                             
CONECT   15   12   16    3                                                  
CONECT   16   17   15                                                       
CONECT   17   16   18   37   38                                             
CONECT   18   17   19   39                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   40   41   42                                             
CONECT   21   19   22   43   44                                             
CONECT   22   21   23   45   46                                             
CONECT   23   22   24   47                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   48   49   50                                             
CONECT   26   24   27   51   52                                             
CONECT   27   26   53                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    0.3835   -2.3466   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5977   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.9126   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.0943   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.4304    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.5995    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.0508    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.9437    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5561    1.6143   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    2.4833   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.4365    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    2.5243   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.2343   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.8542    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2619    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4555    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4015    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.5208    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.7548   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.2226   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.7055   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -1.7633   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361   -1.2525   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -0.0483    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -0.2089    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.3684    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    0.9289    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.2281   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.2623   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.9552   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0135    2.7360   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.3911   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.4286   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    1.6000    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.3763    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.5228    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.3700    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -2.3398    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.2955   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

7-{[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6,8-dimethoxy-2H-chromen-2-one

Traditional Name

7-{[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6,8-dimethoxychromen-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C(OC([H])([H])[H])C2=C(C([H])=C([H])C(=O)O2)C([H])=C1OC([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O6/c1-14(6-5-7-15(2)13-22)10-11-26-20-17(24-3)12-16-8-9-18(23)27-19(16)21(20)25-4/h7-10,12,22H,5-6,11,13H2,1-4H3/b14-10+,15-7-

InChI Key

BDQHRGSXCJSGNQ-PAELYHLGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia keiskeana	JEOL database	Kwak, J. H., et al, J. Nat. Prod. 64, 1081 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Coumarin
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Fatty alcohol
Anisole
Alkyl aryl ether
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
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	3.6	ALOGPS
logP	3.05	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	40.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9999559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11824908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kwak, J. H., et al. (2001). Kwak, J. H., et al, J. Nat. Prod. 64, 1081 (2001). J. Nat. Prod..

Showing NP-Card for Artekeiskeanol D (NP0025833)

MOL for NP0025833 (Artekeiskeanol D)

3D MOL for NP0025833 (Artekeiskeanol D)

3D SDF for NP0025833 (Artekeiskeanol D)

3D-SDF for NP0025833 (Artekeiskeanol D)

PDB for NP0025833 (Artekeiskeanol D)

3D PDB for NP0025833 (Artekeiskeanol D)

SMILES for NP0025833 (Artekeiskeanol D)

INCHI for NP0025833 (Artekeiskeanol D)

Structure for NP0025833 (Artekeiskeanol D)

3D Structure for NP0025833 (Artekeiskeanol D)