NP-MRD: Showing NP-Card for Antroquinonol T (NP0016971)

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Record Information

Version

1.0

Created at

2021-01-06 01:48:57 UTC

Updated at

2021-07-15 17:24:12 UTC

NP-MRD ID

NP0016971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antroquinonol T

Provided By

NPAtlas

Description

Antroquinonol T is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2013 (PMID: 23567192). Based on a literature review a small amount of articles have been published on Antroquinonol T (PMID: 28898082) (PMID: 33133345) (PMID: 29456788) (PMID: 27997180).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

 76 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307042107243D          

 76 76  0  0  0  0            999 V2000
   -6.1136   -3.6210   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -2.8392   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -1.5649    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.5806   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -0.8529   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638   -0.0035   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    0.7457    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1724    1.7660   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    2.4968   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    3.5760   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8792    2.2377    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.0340    0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2262    0.8627   -0.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8433    1.1470   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2457   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -1.1146   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.5302    0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5212    0.3642   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8986    0.6528   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.2943   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.6324   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.0616    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2382   -0.2540   -1.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2410   -1.5218   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    0.3306   -0.7257 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2730   -0.1795    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6037   -1.6300    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    0.6039    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3307    0.2056    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    1.9685    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.0829    1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5261    0.6462    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.2753    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -2.1648    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -4.5936   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -3.0896   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -3.7237    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794    0.9415   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.5441   -3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    0.1988   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.6038    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305    3.4429   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276    4.5863   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832    3.4798   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.0825    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -0.1830   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.5022   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    2.1245    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.7669   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.9971   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.6047   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.5953    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1161    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.1761   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -0.5699   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.6298    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -2.3963   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5965   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.0116   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.9012    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361   -0.8586    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.4042   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -2.1782   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    0.2320   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.4294   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    0.0677    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -1.7324    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -2.0058   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -2.2679    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007    0.4524   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    0.9612    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.1624    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.0091    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0745    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.6037    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.8359    3.7490 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 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  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33  3  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  1  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 12 45  1  1  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  6  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,17-18,20-21,23,26,28,30-31H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18-,20+,21-,23-/m1/s1

> <INCHI_KEY>
RMUGCYNOXFBOIJ-GYXSNACCSA-N

> <FORMULA>
C26H42O8

> <MOLECULAR_WEIGHT>
482.614

> <EXACT_MASS>
482.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41172336711404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R)-2,3-dimethoxy-5-methyl-4-oxo-6-[(2E,6E,9R,11R)-9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]cyclohex-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.356576953666666

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.126297962777823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200273756800202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7197268923218356

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
132.979

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R)-2,3-dimethoxy-5-methyl-4-oxo-6-[(2E,6E,9R,11R)-9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]cyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 76  0  0  0  0  0  0  0  0999 V2000
   -6.1136   -3.6210   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -2.8392   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -1.5649    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.5806   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -0.8529   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638   -0.0035   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    0.7457    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1724    1.7660   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    2.4968   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    3.5760   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8792    2.2377    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.0340    0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2262    0.8627   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.1470   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2457   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -1.1146   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.5302    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.3642   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.6528   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.2943   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.6324   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.0616    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.2540   -1.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2410   -1.5218   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    0.3306   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.1795    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6037   -1.6300    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    0.6039    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3307    0.2056    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    1.9685    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.0829    1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5261    0.6462    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.2753    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -2.1648    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -4.5936   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -3.0896   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -3.7237    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794    0.9415   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.5441   -3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    0.1988   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.6038    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305    3.4429   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276    4.5863   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832    3.4798   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.0825    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -0.1830   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.5022   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    2.1245    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.7669   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.9971   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.6047   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.5953    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1161    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.1761   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -0.5699   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.6298    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -2.3963   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5965   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.0116   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.9012    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361   -0.8586    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.4042   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -2.1782   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    0.2320   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.4294   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    0.0677    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -1.7324    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -2.0058   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -2.2679    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007    0.4524   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    0.9612    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.1624    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.0091    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0745    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.6037    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.8359    3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.114  -3.621  -0.634  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.959  -2.839  -0.375  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.030  -1.565   0.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.624  -0.581  -0.512  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.175  -0.853  -1.737  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.964  -0.004  -2.510  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.634   0.746   0.158  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.172   1.766  -0.641  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.295   2.497  -0.313  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.861   3.576  -1.161  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.879   2.238   0.770  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.231   1.034   0.613  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.226   0.863  -0.508  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.843   1.147  -0.058  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.868   0.246  -0.111  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.192  -1.115  -0.649  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.506   0.530   0.337  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.521   0.364  -0.774  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.899   0.653  -0.313  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.824  -0.294  -0.377  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.469  -1.632  -0.909  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.228  -0.062   0.074  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.238  -0.254  -1.038  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.241  -1.522  -1.579  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.567   0.331  -0.726  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.273  -0.180   0.472  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.604  -1.630   0.493  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.591   0.604   0.576  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.331   0.206   1.664  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.338   1.968   0.685  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.892   0.083   1.736  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.526   0.646   3.002  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.434  -1.275   1.470  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.395  -2.165   2.332  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.818  -4.594  -1.045  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.758  -3.090  -1.390  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.740  -3.724   0.265  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.479   0.942  -2.805  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.167  -0.544  -3.480  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.904   0.199  -1.972  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.241   0.604   1.099  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.630   3.443  -2.228  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.628   4.586  -0.773  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.983   3.480  -1.081  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.198   2.083   0.955  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.255  -0.183  -0.859  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.475   1.502  -1.369  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.588   2.124   0.335  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.297  -1.767  -0.622  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.546  -0.997  -1.694  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.965  -1.605  -0.015  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.537   1.595   0.660  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.730  -0.116   1.202  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.294   1.176  -1.530  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.445  -0.570  -1.326  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.151   1.630   0.074  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.251  -2.396  -0.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.224  -1.597  -1.991  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.526  -2.012  -0.409  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.329   0.901   0.569  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.436  -0.859   0.845  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.823   0.404  -1.881  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.594  -2.178  -0.966  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.194   0.232  -1.648  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.425   1.429  -0.609  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.731   0.068   1.413  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.536  -1.732   1.133  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.912  -2.006  -0.490  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.865  -2.268   1.029  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.201   0.452  -0.351  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.553   0.961   2.234  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.496   2.162   1.162  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.797  -0.009   1.889  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.304  -0.075   3.380  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.046   1.604   2.820  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.746   0.836   3.749  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   38   39   40                                             
CONECT    7    4    8   12   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   42   43   44                                             
CONECT   11    9                                                            
CONECT   12    7   13   31   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   60   61                                             
CONECT   23   22   24   25   62                                             
CONECT   24   23   63                                                       
CONECT   25   23   26   64   65                                             
CONECT   26   25   27   28   66                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   29   30   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   72                                                       
CONECT   31   12   32   33   73                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   34    3                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

RDKit          3D

76 76  0  0  0  0  0  0  0  0999 V2000
   -6.1136   -3.6210   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -2.8392   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -1.5649    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.5806   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -0.8529   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638   -0.0035   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    0.7457    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1724    1.7660   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    2.4968   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    3.5760   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8792    2.2377    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.0340    0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2262    0.8627   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.1470   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2457   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -1.1146   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.5302    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.3642   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.6528   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.2943   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.6324   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.0616    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.2540   -1.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2410   -1.5218   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    0.3306   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.1795    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6037   -1.6300    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    0.6039    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3307    0.2056    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375    1.9685    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.0829    1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5261    0.6462    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.2753    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -2.1648    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -4.5936   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -3.0896   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -3.7237    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794    0.9415   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.5441   -3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    0.1988   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.6038    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305    3.4429   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276    4.5863   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832    3.4798   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.0825    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -0.1830   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.5022   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    2.1245    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.7669   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.9971   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.6047   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.5953    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1161    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.1761   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -0.5699   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    1.6298    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -2.3963   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5965   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.0116   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.9012    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361   -0.8586    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.4042   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -2.1782   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    0.2320   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.4294   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    0.0677    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -1.7324    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -2.0058   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -2.2679    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007    0.4524   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    0.9612    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.1624    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.0091    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0745    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.6037    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.8359    3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
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 21 58  1  0
 21 59  1  0
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 22 61  1  0
 23 62  1  6
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 26 66  1  1
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
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 30 72  1  0
 31 73  1  1
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₈

Average Mass

482.6140 Da

Monoisotopic Mass

482.28797 Da

IUPAC Name

(1R,5R,6R)-2,3-dimethoxy-5-methyl-4-oxo-6-[(2E,6E,9R,11R)-9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]cyclohex-2-en-1-yl acetate

Traditional Name

(1R,5R,6R)-2,3-dimethoxy-5-methyl-4-oxo-6-[(2E,6E,9R,11R)-9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]cyclohex-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)C[C@H](O)C[C@@H](C)C(O)O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C26H42O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,17-18,20-21,23,26,28,30-31H,8-9,12-14H2,1-7H3/t17-,18-,20+,21-,23-/m1/s1

InChI Key

RMUGCYNOXFBOIJ-GYXSNACCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Antrodia	NPAtlas	28898082
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3	ALOGPS
logP	2.36	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	132.98 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022430

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen MC, Cho TY, Kuo YH, Lee TH: Meroterpenoids from a Medicinal Fungus Antrodia cinnamomea. J Nat Prod. 2017 Sep 22;80(9):2439-2446. doi: 10.1021/acs.jnatprod.7b00223. Epub 2017 Sep 12. [PubMed:28898082 ]
Guan C, Li Q, Song X, Xu W, Li L, Xu A: Corrigendum to "Antroquinonol Exerts Immunosuppressive Effect on CD8(+) T Cell Proliferation and Activation to Resist Depigmentation Induced by H2O2". Oxid Med Cell Longev. 2020 Oct 19;2020:1402346. doi: 10.1155/2020/1402346. eCollection 2020. [PubMed:33133345 ]
Guan C, Li Q, Song X, Xu W, Li L, Xu A: Antroquinonol Exerts Immunosuppressive Effect on CD8(+) T Cell Proliferation and Activation to Resist Depigmentation Induced by H2O2. Oxid Med Cell Longev. 2017;2017:9303054. doi: 10.1155/2017/9303054. Epub 2017 Dec 31. [PubMed:29456788 ]
Lin HC, Lin MH, Liao JH, Wu TH, Lee TH, Mi FL, Wu CH, Chen KC, Cheng CH, Lin CW: Antroquinonol, a Ubiquinone Derivative from the Mushroom Antrodia camphorata, Inhibits Colon Cancer Stem Cell-like Properties: Insights into the Molecular Mechanism and Inhibitory Targets. J Agric Food Chem. 2017 Jan 11;65(1):51-59. doi: 10.1021/acs.jafc.6b04101. Epub 2016 Dec 20. [PubMed:27997180 ]
Yang SM, Ka SM, Hua KF, Wu TH, Chuang YP, Lin YW, Yang FL, Wu SH, Yang SS, Lin SH, Chang JM, Chen A: Antroquinonol mitigates an accelerated and progressive IgA nephropathy model in mice by activating the Nrf2 pathway and inhibiting T cells and NLRP3 inflammasome. Free Radic Biol Med. 2013 Aug;61:285-97. doi: 10.1016/j.freeradbiomed.2013.03.024. Epub 2013 Apr 6. [PubMed:23567192 ]

Showing NP-Card for Antroquinonol T (NP0016971)

MOL for NP0016971 (Antroquinonol T)

3D MOL for NP0016971 (Antroquinonol T)

3D SDF for NP0016971 (Antroquinonol T)

3D-SDF for NP0016971 (Antroquinonol T)

PDB for NP0016971 (Antroquinonol T)

3D PDB for NP0016971 (Antroquinonol T)

SMILES for NP0016971 (Antroquinonol T)

INCHI for NP0016971 (Antroquinonol T)

Structure for NP0016971 (Antroquinonol T)

3D Structure for NP0016971 (Antroquinonol T)