NP-MRD: Showing NP-Card for ilicicolin b (NP0270704)

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Record Information

Version

2.0

Created at

2022-09-08 16:44:33 UTC

Updated at

2022-09-08 16:44:33 UTC

NP-MRD ID

NP0270704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ilicicolin b

Description

Ilicicolin B, also known as LL-Z1272beta, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. ilicicolin b is found in Albatrellus ovinus and Neonectria coccinea. ilicicolin b was first documented in 2009 (PMID: 19176478). Based on a literature review very few articles have been published on ilicicolin B (PMID: 24694571).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218442D          

 26 26  0  0  0  0            999 V2000
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  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  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
 12 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    4.7695    0.7175    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -0.1795    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -1.4682    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.1578   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    1.4491   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    1.3331   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.5519   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.8659   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    1.1197   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.4285   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.1608   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    0.5208   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    1.2044    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.5649   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -1.3817   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -1.0514   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -1.3133    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -1.8754    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -1.0353    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -0.4841    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -0.2034    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -0.2219    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3638   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1779    0.6220    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -0.5002   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -0.1803   -2.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    1.7177    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.8448    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.2380    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523   -1.2961    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -2.2710    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.7797    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -0.4825   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    2.0707   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    2.0242    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.8450   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.3532   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.4750   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.2663   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.0058   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    2.1503   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.2872   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.5791   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    1.3522    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.1799   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    2.2397    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.7838    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.2636    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.9667   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -1.6309   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -2.4631   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -2.0852    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -1.2528    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770   -0.7310    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509   -0.5253    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2141    0.9064    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    0.5830   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -0.3330   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
M  END


  Mrv1652309082218442D          

 26 26  0  0  0  0            999 V2000
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  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  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
 12 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

> <INCHI_KEY>
QAPOXOGEDXIOHD-VZRGJMDUSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29548855583424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <JCHEM_LOGP>
7.290034456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.07463218579744

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3259200723948

> <JCHEM_PKA_STRONGEST_BASIC>
-5.749653748628067

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
113.493

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <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      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+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                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)benzaldehyde	ChEBI
6-Methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-beta-resorcylaldehyde	ChEBI
6-Methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-b-resorcylaldehyde	Generator
6-Methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-β-resorcylaldehyde	Generator
LL-Z1272beta	MeSH

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

Traditional Name

2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

InChI Key

QAPOXOGEDXIOHD-VZRGJMDUSA-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
Albatrellus ovinus	LOTUS Database	35616633
Neonectria coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Organic oxygen compound
Organooxygen compound
Aldehyde
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.29	ChemAxon
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	1	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

8581435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10405997

PDB ID

Not Available

ChEBI ID

146153

Good Scents ID

Not Available

References

General References

Wu B, Oesker V, Wiese J, Malien S, Schmaljohann R, Imhoff JF: Spirocyclic drimanes from the marine fungus Stachybotrys sp. strain MF347. Mar Drugs. 2014 Apr 1;12(4):1924-38. doi: 10.3390/md12041924. [PubMed:24694571 ]
Covian R, Trumpower BL: Ilicicolin Inhibition and Binding at Center N of the Dimeric Cytochrome bc1 Complex Reveal Electron Transfer and Regulatory Interactions between Monomers. J Biol Chem. 2009 Mar 27;284(13):8614-20. doi: 10.1074/jbc.M808914200. Epub 2009 Jan 27. [PubMed:19176478 ]
LOTUS database [Link]

Showing NP-Card for ilicicolin b (NP0270704)

MOL for NP0270704 (ilicicolin b)

3D MOL for NP0270704 (ilicicolin b)

3D SDF for NP0270704 (ilicicolin b)

3D-SDF for NP0270704 (ilicicolin b)

PDB for NP0270704 (ilicicolin b)

3D PDB for NP0270704 (ilicicolin b)

SMILES for NP0270704 (ilicicolin b)

INCHI for NP0270704 (ilicicolin b)

Structure for NP0270704 (ilicicolin b)

3D Structure for NP0270704 (ilicicolin b)