NP-MRD: Showing NP-Card for 7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one (NP0238748)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:11:28 UTC

Updated at

2022-09-06 22:11:29 UTC

NP-MRD ID

NP0238748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

Description

7-[11-(Furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one is found in Scalarispongia scalaris. 7-[11-(Furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503062D          

 29 30  0  0  0  0            999 V2000
    4.1678   19.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   18.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   17.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   17.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   17.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   17.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   17.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   17.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   16.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   16.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   15.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   14.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   14.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   13.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   12.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   12.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   11.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   10.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    9.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    9.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    9.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    9.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   12.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   14.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   18.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   19.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   19.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   20.0994    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 15 24  1  0  0  0  0
 11 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
    0.4368   -0.6685   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.0387   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.1707   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0015    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    2.1105    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.7782    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.0668    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.3123   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -1.0022    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232   -0.8598    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -0.2065   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    1.1622   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    1.3317   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.1755   -2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -0.7705   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.5794   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.6760   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.2932    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.7464    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    0.6120    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.6316   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    0.7265   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6732    0.8650   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -0.5403    0.6253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0691   -0.4849    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.6580    2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564   -0.0781    2.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -1.2719    2.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.6214    2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.3923   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.7686   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.4140   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.5713   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.7443    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    3.0447   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.7651    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    2.6041   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.0322    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.4683    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.3173    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.9251   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -1.6054   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -1.5059    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -1.9055    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -0.3815    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    1.9577   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    2.2668   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276   -1.8170   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.0619    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -1.6244    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -1.2475   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.3293   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.3360    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    1.2319    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.1436    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.5439   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.2480   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    1.6191    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -0.0315   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -1.4064    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    0.0989    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5175   -1.4845    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    0.0396   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -2.6852    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.4814    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 16  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 26 24  1  0
 12 11  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 24 60  1  6
 22 58  1  1
 23 59  1  0
 21 56  1  0
 21 57  1  0
 20 54  1  0
 20 55  1  0
 29 64  1  0
 29 65  1  0
 18 53  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 15 48  1  0
 13 47  1  0
 12 46  1  0
M  END


  Mrv1533004241503062D          

 29 30  0  0  0  0            999 V2000
    4.1678   19.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   18.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   17.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   17.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   17.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   17.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   17.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   17.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   16.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   16.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   15.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   14.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   14.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   13.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   12.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   12.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   11.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   10.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    9.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    9.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    9.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    9.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   12.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   14.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   18.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   19.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   19.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   20.0994    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 15 24  1  0  0  0  0
 11 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0238748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)CCC(COC1=O)=CCCC(C)=CCCC(C)=CCCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-19(7-4-8-20(2)10-6-12-23-15-16-28-17-23)9-5-11-22-13-14-24(26)21(3)25(27)29-18-22/h7,10-11,15-17,21,24,26H,4-6,8-9,12-14,18H2,1-3H3

> <INCHI_KEY>
VRWCUJQWBMHNBO-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.870429801233286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.759963625000002

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.693732975046714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78661594001151

> <JCHEM_POLAR_SURFACE_AREA>
59.67000000000001

> <JCHEM_REFRACTIVITY>
119.46229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

> <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       7.780  35.864   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.446  35.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.647  33.567   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.135  33.168   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.710  32.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.183  32.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.961  33.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.627  32.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.627  30.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.294  30.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.294  28.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.040  27.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.040  26.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.374  25.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.374  23.842   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.707  23.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.707  21.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.374  20.762   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.374  19.222   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.128  18.316   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.604  16.852   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.144  16.852   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.620  18.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.040  23.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.627  27.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.760  34.609   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.698  35.830   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.224  36.031   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.623  37.519   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   15                                                            
CONECT   25   11                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₄

Average Mass

400.5590 Da

Monoisotopic Mass

400.26136 Da

IUPAC Name

7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

Traditional Name

7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

CAS Registry Number

Not Available

SMILES

CC1C(O)CCC(COC1=O)=CCCC(C)=CCCC(C)=CCCC1=COC=C1

InChI Identifier

InChI=1S/C25H36O4/c1-19(7-4-8-20(2)10-6-12-23-15-16-28-17-23)9-5-11-22-13-14-24(26)21(3)25(27)29-18-22/h7,10-11,15-17,21,24,26H,4-6,8-9,12-14,18H2,1-3H3

InChI Key

VRWCUJQWBMHNBO-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
Scalarispongia scalaris	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.69	ALOGPS
logP	5.76	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.46 m³·mol⁻¹	ChemAxon
Polarizability	46.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

73880807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one (NP0238748)

MOL for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

3D MOL for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

3D SDF for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

3D-SDF for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

PDB for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

3D PDB for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

SMILES for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

INCHI for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

Structure for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)

3D Structure for NP0238748 (7-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one)