NP-MRD: Showing NP-Card for 22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol (NP0269308)

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Record Information

Version

2.0

Created at

2022-09-08 14:43:12 UTC

Updated at

2022-09-08 14:43:13 UTC

NP-MRD ID

NP0269308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

Description

22-(2-Hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol is found in Mucor irregularis. Based on a literature review very few articles have been published on 22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216432D          

 45 53  0  0  0  0            999 V2000
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2492   -2.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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  9 28  1  0  0  0  0
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 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END

     RDKit          3D

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   -2.2020    3.0686   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0
  9 28  1  0
 18 19  1  0
 32 30  1  0
 36 35  1  0
  6 30  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 22 68  1  1
 25 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  6
 33 79  1  6
 34 80  1  0
  4 51  1  6
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 35 81  1  1
 42 92  1  1
 41 90  1  0
 41 91  1  0
 36 82  1  6
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 17 67  1  0
 16 66  1  0
 14 65  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309082216432D          

 45 53  0  0  0  0            999 V2000
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -2.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2CCC3(O)C45OC4C(O)C(CC5CCC3(C)C2(C)C2=C1C1=C3C4C(CC4C(C)(C)O)C(=C)CC3=CC=C1N2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3

> <INCHI_KEY>
ULAVCJKSVMEGQI-UHFFFAOYSA-N

> <FORMULA>
C39H51NO5

> <MOLECULAR_WEIGHT>
613.839

> <EXACT_MASS>
613.376723746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29873136074829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

> <JCHEM_LOGP>
4.891865219333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.872722231514263

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.123913434874286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7782874813991745

> <JCHEM_POLAR_SURFACE_AREA>
98.24000000000001

> <JCHEM_REFRACTIVITY>
174.53150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

> <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      -2.076   3.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.654   1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.725   0.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.160   1.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.912   2.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.405   1.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.477   2.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.970   2.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.393   1.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.464   2.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.886   0.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.103   2.276   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.164   1.611   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.693   3.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.232   3.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.304   4.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.797   3.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.220   2.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.148   1.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.654   1.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.376   0.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.847  -0.786   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.707  -2.064   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.029  -3.447   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.308  -0.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.237  -1.836   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.743  -1.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.321   0.020   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.104  -1.504   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.827   0.395   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.250  -1.086   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.756  -0.711   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.262  -0.336   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.809  -1.442   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.570  -0.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.064  -0.711   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.689  -2.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.195  -1.830   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.874  -2.621   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.553  -3.412   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.083  -1.300   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.665  -3.942   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.135   0.395   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.629   0.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.713   1.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   11   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    9   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    6   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   30   33                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
CONECT   35   19   36   38                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   35   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   18                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₁NO₅

Average Mass

613.8390 Da

Monoisotopic Mass

613.37672 Da

IUPAC Name

22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C2CCC3(O)C45OC4C(O)C(CC5CCC3(C)C2(C)C2=C1C1=C3C4C(CC4C(C)(C)O)C(=C)CC3=CC=C1N2)C(C)=C

InChI Identifier

InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3

InChI Key

ULAVCJKSVMEGQI-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
Mucor irregularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

3-alkylindole
Tetralin
Indole or derivatives
Indole
Oxepane
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.89	ChemAxon
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	174.53 m³·mol⁻¹	ChemAxon
Polarizability	72.3 Å³	ChemAxon
Number of Rings	9	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

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

162821758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol (NP0269308)

MOL for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

3D MOL for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

3D SDF for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

3D-SDF for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

PDB for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

3D PDB for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

SMILES for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

INCHI for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

Structure for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)

3D Structure for NP0269308 (22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),19,27,29-tetraene-9,13-diol)