NP-MRD: Showing NP-Card for 3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one (NP0325756)

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Record Information

Version

2.0

Created at

2022-09-12 06:45:15 UTC

Updated at

2022-09-12 06:45:15 UTC

NP-MRD ID

NP0325756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one

Description

3,15-Dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]Pentadec-7-en-12-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one is found in Ulva intestinalis. 3,15-Dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]Pentadec-7-en-12-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519032D          

 28 31  0  0  0  0            999 V2000
   -3.7054    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    4.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    6.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    7.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    7.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    8.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    9.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    7.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    7.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    6.6877    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
    8.2055    1.8241    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    1.3585    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403    0.5504   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    0.0537    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -0.7390   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -1.4001   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -0.6408   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.0960   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -0.1810    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.2489    0.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0099   -0.9963   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -0.4907   -0.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2540   -1.6366   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -2.8179   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -1.2157   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.2145   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0794    0.6781   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    1.2973    0.8641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1975    0.9265    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.7286    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.8542    0.2949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5583    0.2456    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4080   -0.8157    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.5623    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.6672    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.6537   -2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    0.4386   -2.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9703    1.6512   -1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    2.8300    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    1.9469   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835    1.0630    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    2.2461    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    0.7734    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -0.3438   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.1269   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.0162    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.5209    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -0.0889   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -1.5491   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -2.2670   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.9921   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    0.0876   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.3183   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.9134    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.3963    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1667    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -0.2306   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484    1.3176   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    2.3796    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460    1.7628    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.3144    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.3103    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.9338    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.0193    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.0246    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.5984    3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.5615    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.6469    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    1.7271   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.0478   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.0596   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.6176   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 27  1  0
 27 28  1  0
 27 26  1  0
 26 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 24 10  1  0
 22 12  1  0
 13 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 27 61  1  6
 28 62  1  0
 26 59  1  0
 26 60  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  6
 22 54  1  1
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END


  Mrv1533004231519032D          

 28 31  0  0  0  0            999 V2000
   -3.7054    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    4.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    6.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    7.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    7.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    8.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    9.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    7.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    7.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    6.6877    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0325756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CC1OC23C(O)CC4(CC(O)CC4C2C=C1C)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3

> <INCHI_KEY>
WLNUWQMGOYCODU-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07190068235445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.223258423999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.163959842891895

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.610673828877324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7327254294974583

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
107.80179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -6.917   6.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.583   6.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.249   6.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.916   6.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.582   6.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.248   6.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.085   6.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.419   6.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.753   6.811   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.753   8.351   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.367   9.116   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.307  10.758   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.902  11.811   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.525  11.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.175  13.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.646  14.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.278  15.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.815  15.904   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.730  17.143   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.308  14.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.061  13.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.844  11.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.181  10.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.137   9.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.451   8.313   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.900  13.102   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.951  12.102   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.459  12.484   0.000  0.00  0.00           O+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   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22   27                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21   26                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   10   25                                                  
CONECT   25   24                                                            
CONECT   26   16   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Mass

390.5200 Da

Monoisotopic Mass

390.24062 Da

IUPAC Name

3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one

Traditional Name

3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC=CC1OC23C(O)CC4(CC(O)CC4C2C=C1C)OC3=O

InChI Identifier

InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3

InChI Key

WLNUWQMGOYCODU-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
Ulva intestinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Oxane
Pyran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	3.22	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.8 m³·mol⁻¹	ChemAxon
Polarizability	45.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one (NP0325756)

MOL for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

3D MOL for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

3D SDF for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

3D-SDF for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

PDB for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

3D PDB for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

SMILES for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

INCHI for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

Structure for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)

3D Structure for NP0325756 (3,15-dihydroxy-8-methyl-9-(non-1-en-1-yl)-10,13-dioxatetracyclo[9.2.2.0¹,⁵.0⁶,¹¹]pentadec-7-en-12-one)