NP-MRD: Showing NP-Card for 6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol (NP0226737)

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Record Information

Version

2.0

Created at

2022-09-06 05:52:19 UTC

Updated at

2022-09-06 05:52:19 UTC

NP-MRD ID

NP0226737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol

Description

6-[3,4A,6-trimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-2H,3aH,6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol is found in Talaromyces convolutus. Based on a literature review very few articles have been published on 6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-2H,3aH,6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207522D          

 41 45  0  0  0  0            999 V2000
   -0.2476    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    5.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    4.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    3.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    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
  3  4  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 27 41  1  0  0  0  0
M  END


  Mrv1652309062207522D          

 41 45  0  0  0  0            999 V2000
   -0.2476    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    5.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    4.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    3.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    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
  3  4  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C1C(C2CCC(C)CC2(C)C=C1C)C(=O)C1C2OC(C)(C)OC2(CC2=CC=C(O)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO5/c1-9-20(2)16-22(4)27-23(5)18-34(8)17-21(3)10-15-26(34)28(27)30(38)29-31-35(36-32(29)39,41-33(6,7)40-31)19-24-11-13-25(37)14-12-24/h11-14,16,18,20-21,26-29,31,37H,9-10,15,17,19H2,1-8H3,(H,36,39)

> <INCHI_KEY>
QHDBOFOXZOOICM-UHFFFAOYSA-N

> <FORMULA>
C35H49NO5

> <MOLECULAR_WEIGHT>
563.779

> <EXACT_MASS>
563.361073682

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7456521356524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-2H,3aH,6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol

> <JCHEM_LOGP>
8.253888396999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50275799956501

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.071098507241099

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3652222978237165

> <JCHEM_POLAR_SURFACE_AREA>
88.35000000000001

> <JCHEM_REFRACTIVITY>
163.65459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.462  12.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.044  11.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.520  10.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.490   9.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.026   9.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.502   8.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.472   7.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.009   8.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.039   9.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.563  10.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.545   8.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.021   7.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.052   8.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.528   7.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.004   5.744   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.510   5.424   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.973   4.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.467   4.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.991   6.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.484   6.705   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.454   5.561   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.948   5.881   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.930   4.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.025   2.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.485   2.850   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.930   1.604   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.395   2.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.395   0.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.728  -0.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.062   0.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.396  -0.230   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.396  -1.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.729  -2.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.062  -2.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.728  -1.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.859   1.604   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.764   2.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.909   1.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.909   3.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.859   4.096   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.395   3.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19    8   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   41                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36   41                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   27   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   23   27                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉NO₅

Average Mass

563.7790 Da

Monoisotopic Mass

563.36107 Da

IUPAC Name

6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-2H,3aH,6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol

Traditional Name

6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6H,6aH-[1,3]dioxolo[4,5-b]pyrrol-5-ol

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C1C(C2CCC(C)CC2(C)C=C1C)C(=O)C1C2OC(C)(C)OC2(CC2=CC=C(O)C=C2)N=C1O

InChI Identifier

InChI=1S/C35H49NO5/c1-9-20(2)16-22(4)27-23(5)18-34(8)17-21(3)10-15-26(34)28(27)30(38)29-31-35(36-32(29)39,41-33(6,7)40-31)19-24-11-13-25(37)14-12-24/h11-14,16,18,20-21,26-29,31,37H,9-10,15,17,19H2,1-8H3,(H,36,39)

InChI Key

QHDBOFOXZOOICM-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
Talaromyces convolutus	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
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Benzenoid
Meta-dioxolane
Pyrroline
Cyclic carboximidic acid
Ketone
Acetal
Oxacycle
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aldehyde
Organic oxygen compound
Carbonyl group
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	8.25	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.65 m³·mol⁻¹	ChemAxon
Polarizability	64.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78412030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol (NP0226737)

MOL for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

3D MOL for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

3D SDF for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

3D-SDF for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

PDB for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

3D PDB for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

SMILES for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

INCHI for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

Structure for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)

3D Structure for NP0226737 (6-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6h,6ah-[1,3]dioxolo[4,5-b]pyrrol-5-ol)