NP-MRD: Showing NP-Card for 12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde (NP0267901)

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Record Information

Version

2.0

Created at

2022-09-08 12:50:08 UTC

Updated at

2022-09-08 12:50:09 UTC

NP-MRD ID

NP0267901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde

Description

12-Hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]Dodeca-1(12),2(6),4-triene-5-carbaldehyde belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde is found in Monascus pilosus. Based on a literature review very few articles have been published on 12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]Dodeca-1(12),2(6),4-triene-5-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214502D          

 28 30  0  0  0  0            999 V2000
   -1.0281    3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    4.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    4.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    5.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.1130    2.9465    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    2.0143    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    1.1327    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.1695   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7265   -0.4794   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.9418    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.9655   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -1.4212   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.3318   -1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -3.5018   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.7555   -1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -3.2978   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -4.2556    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -3.9336    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.0471   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.8767   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.4220   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -0.8036   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.3871   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.7574   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -0.1103    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.7303    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -0.1755    2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.2432   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    3.2738   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    2.1243   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    0.8568   -0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3189    0.9386   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    2.4175    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    3.4823    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    3.7328    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    2.0484    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    1.1328    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.1540   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.5045    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -1.3416    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -5.2252   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -5.2996    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    2.1326   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    2.0334   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.5586   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    0.1169   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -0.5196   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.9985    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.5582    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.0953    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.4592    3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -0.9274    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -0.7102    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    1.5795   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    1.4487   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.0626   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  2  0
 15  8  1  0
  8  7  2  0
  7  6  1  0
  6  4  1  0
  4  5  1  6
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4 27  1  0
 27 28  1  6
 27 26  1  0
 26 24  1  0
 24 25  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
 24 16  1  0
 27 15  1  0
  9  8  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 22 45  1  0
 22 46  1  0
 21 43  1  0
 21 44  1  0
 20 41  1  0
 20 42  1  0
 19 39  1  0
 19 40  1  0
  6 35  1  0
  6 36  1  0
  5 34  1  0
  3 33  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 13 38  1  0
 11 37  1  0
M  END


  Mrv1652309082214502D          

 28 30  0  0  0  0            999 V2000
   -1.0281    3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    4.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    4.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    5.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C1=C2C3=C(CC(O)(C=CC)C2(C)OC1=O)C(C=O)=C(O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-4-6-7-8-14(23)15-16-17-12(13(11-22)18(24)27-17)10-21(26,9-5-2)20(16,3)28-19(15)25/h5,9,11,24,26H,4,6-8,10H2,1-3H3

> <INCHI_KEY>
IPYDADJCQCMLGC-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53457569044656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4-triene-5-carbaldehyde

> <JCHEM_LOGP>
4.003650129333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.995136466303311

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.278603496594428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1143998342954498

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
102.19509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4-triene-5-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.919   7.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.342   8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.183   8.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.229   6.844   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.684   6.927   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.160   8.391   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.624   8.867   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.914   9.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.914  10.836   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.247  11.606   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.608   1.941   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.547   2.118   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.837   4.769   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.075   6.263   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   27                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16   27                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   15    4   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4-triene-5-carbaldehyde

Traditional Name

12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4-triene-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C2C3=C(CC(O)(C=CC)C2(C)OC1=O)C(C=O)=C(O)O3

InChI Identifier

InChI=1S/C21H24O7/c1-4-6-7-8-14(23)15-16-17-12(13(11-22)18(24)27-17)10-21(26,9-5-2)20(16,3)28-19(15)25/h5,9,11,24,26H,4,6-8,10H2,1-3H3

InChI Key

IPYDADJCQCMLGC-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
Monascus pilosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Aryl-aldehyde
2-furanone
Heteroaromatic compound
Dihydrofuran
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Furan
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
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	4	ChemAxon
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.2 m³·mol⁻¹	ChemAxon
Polarizability	41.53 Å³	ChemAxon
Number of Rings	3	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

136653173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde (NP0267901)

MOL for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

3D MOL for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

3D SDF for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

3D-SDF for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

PDB for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

3D PDB for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

SMILES for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

INCHI for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

Structure for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)

3D Structure for NP0267901 (12-hexanoyl-4,8-dihydroxy-9-methyl-11-oxo-8-(prop-1-en-1-yl)-3,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4-triene-5-carbaldehyde)