NP-MRD: Showing NP-Card for 11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one (NP0304927)

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Record Information

Version

2.0

Created at

2022-09-10 20:21:46 UTC

Updated at

2022-09-10 20:21:46 UTC

NP-MRD ID

NP0304927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one

Description

11-(3-Hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]Pentadeca-1,6,8(15),12-tetraen-3-one belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. 11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one is found in Stachybotrys elegans. Based on a literature review very few articles have been published on 11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]Pentadeca-1,6,8(15),12-tetraen-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222212D          

 28 31  0  0  0  0            999 V2000
    0.5012    5.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    4.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    1.8203    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.1568    1.5459    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.7699    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.7120   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.3403   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.5373   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.7965    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    0.0523    0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2208    0.2338   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -1.3619    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -2.2882   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -3.5596   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -4.3266   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -3.8518   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -2.5657    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -1.8134    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -0.6182    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.6235    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.8369    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.3270    1.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1714    1.7356    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.4269    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    3.8912    0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0119    4.5860   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    3.9132    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -4.8631   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -4.7355   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -5.9574   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -5.7142   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    0.8971    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    1.9274    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    2.4544   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -1.0777    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -1.0877   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -1.1339    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    2.4292   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.9056   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -0.5078   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.5725    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.8979    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.1388   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.6797   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    0.2854   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -3.9318   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.1918    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.0263    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3802    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.8673    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    2.5718   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    1.9639   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    4.4064    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    3.8843   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    4.7809   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    5.4900   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    3.3254    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -6.4690   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -5.7845   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  7  1  0
  7  8  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 10 18  1  0
  7 19  1  0
 18 17  1  0
 18 14  2  0
 12 13  2  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 22 50  1  1
 24 54  1  0
 21 48  1  0
 21 49  1  0
 20 46  1  0
 20 47  1  0
 19 45  1  1
 16 44  1  0
 28 55  1  0
 28 56  1  0
 11 43  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
M  END


  Mrv1652309102222212D          

 28 31  0  0  0  0            999 V2000
    0.5012    5.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    4.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    1.8203    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCC1C2=COC3=C4C(=O)OCC4=CC(OC1(C)CCC=C(C)C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O5/c1-13(2)6-5-9-23(4)17(8-7-14(3)24)16-12-26-21-19-15(11-27-22(19)25)10-18(28-23)20(16)21/h6,10,12,14,17,24H,5,7-9,11H2,1-4H3

> <INCHI_KEY>
APLITTLINYLXFS-UHFFFAOYSA-N

> <FORMULA>
C23H28O5

> <MOLECULAR_WEIGHT>
384.472

> <EXACT_MASS>
384.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18370705634439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1,6,8(15),12-tetraen-3-one

> <JCHEM_LOGP>
4.238116985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.663974651324558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.924165875279257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5087242590581926

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
108.05549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1,6,8(15),12-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.936   9.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.676   8.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.216   8.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.878   6.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.619   5.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.820   4.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.561   2.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.103   2.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.762   3.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.197   3.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.894   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.182   3.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.095   1.468   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.720   0.775   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.315  -0.711   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.776  -0.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   0.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.432   1.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.795   1.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.594   0.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.841   0.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.042  -0.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.807  -1.679   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.477   0.401   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.530   0.910   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.922  -0.579   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.504   2.103   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.671   3.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   10   14                                                  
CONECT   19   17    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   12                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₅

Average Mass

384.4720 Da

Monoisotopic Mass

384.19367 Da

IUPAC Name

11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1,6,8(15),12-tetraen-3-one

Traditional Name

11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1,6,8(15),12-tetraen-3-one

CAS Registry Number

Not Available

SMILES

CC(O)CCC1C2=COC3=C4C(=O)OCC4=CC(OC1(C)CCC=C(C)C)=C23

InChI Identifier

InChI=1S/C23H28O5/c1-13(2)6-5-9-23(4)17(8-7-14(3)24)16-12-26-21-19-15(11-27-22(19)25)10-18(28-23)20(16)21/h6,10,12,14,17,24H,5,7-9,11H2,1-4H3

InChI Key

APLITTLINYLXFS-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
Stachybotrys elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Phthalides

Alternative Parents

Substituents

1-benzopyran
Phthalide
Benzopyran
Benzofuran
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.24	ChemAxon
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.06 m³·mol⁻¹	ChemAxon
Polarizability	43.18 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

163064489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one (NP0304927)

MOL for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

3D MOL for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

3D SDF for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

3D-SDF for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

PDB for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

3D PDB for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

SMILES for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

INCHI for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

Structure for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)

3D Structure for NP0304927 (11-(3-hydroxybutyl)-10-methyl-10-(4-methylpent-3-en-1-yl)-4,9,14-trioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-1,6,8(15),12-tetraen-3-one)