NP-MRD: Showing NP-Card for Antroquinonol Q (NP0016968)

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Record Information

Version

1.0

Created at

2021-01-06 01:48:50 UTC

Updated at

2021-07-15 17:24:12 UTC

NP-MRD ID

NP0016968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antroquinonol Q

Provided By

NPAtlas

Description

Antroquinonol Q is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2014 (PMID: 25336756). Based on a literature review a small amount of articles have been published on Antroquinonol Q (PMID: 28898082) (PMID: 32748086) (PMID: 30822625) (PMID: 28001060).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104193D          

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M  END

     RDKit          3D

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 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END


  Mrv1652306242104193D          

 73 73  0  0  0  0            999 V2000
   -7.9424    0.0349    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.4736    1.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -0.3612    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.5728    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    1.3697    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    0.9052    3.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    0.6724    0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7484    1.4987   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.7551   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.5014   -2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    3.1825   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.7042   -0.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5279   -0.8178   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6439   -0.2345    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.8618    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.1376    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -2.2737    0.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0398   -2.5024    0.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2018   -1.8150   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8770   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.3239   -2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.3216   -0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4361   -0.5578   -0.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6089   -1.9458   -0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -0.0013    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    1.2556    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.2537   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466    1.6869    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9404    2.2451    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.5829   -0.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7352   -3.0615   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.2299   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -1.6754   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527    1.1269    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9755   -0.4428   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -0.1114    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    0.0939    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.6397    3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7628    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.1846    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    4.4002   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    3.7753   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    2.8484   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -1.1796    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.2383   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.8852   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.8373    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.9341    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.3836    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.5431    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.7684    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.8483    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2023    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -3.6165    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -2.1501   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.0782   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.2432   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.6426   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.7590    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.7826   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.1076   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -2.4074   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -0.7204    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    2.7127   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.1091   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    1.8719   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.4885    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8789    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    1.6510   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.5756   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -3.5172   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.6060   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -3.0960    0.5178 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  2  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
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32  3  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  1  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 12 44  1  1  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016968

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O7/c1-16(9-8-10-17(2)13-21(29)14-18(3)15-27)11-12-22-19(4)23(30)25(31-6)26(32-7)24(22)33-20(5)28/h10-11,14,19,21-22,24,27,29H,8-9,12-13,15H2,1-7H3/b16-11-,17-10-,18-14+/t19-,21+,22-,24-/m1/s1

> <INCHI_KEY>
MQJJTTDUYLCOJW-NQRVTCLYSA-N

> <FORMULA>
C26H40O7

> <MOLECULAR_WEIGHT>
464.599

> <EXACT_MASS>
464.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04934350289236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R)-6-[(2Z,6Z,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.663433336999998

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.334316382750156

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.652612756393143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.730950497895094

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
132.5129

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R)-6-[(2Z,6Z,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
   -7.9424    0.0349    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.4736    1.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -0.3612    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.5728    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    1.3697    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    0.9052    3.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    0.6724    0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7484    1.4987   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.7551   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.5014   -2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    3.1825   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.7042   -0.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5279   -0.8178   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.2345    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.8618    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.1376    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -2.2737    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -2.5024    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.8150   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8770   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.3239   -2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.3216   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361   -0.5578   -0.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6089   -1.9458   -0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -0.0013    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    1.2556    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.2537   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466    1.6869    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404    2.2451    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.5829   -0.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7352   -3.0615   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.2299   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -1.6754   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527    1.1269    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9755   -0.4428   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -0.1114    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    0.0939    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.6397    3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7628    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.1846    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    4.4002   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    3.7753   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    2.8484   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -1.1796    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.2383   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.8852   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.8373    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.9341    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.3836    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.5431    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.7684    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.8483    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2023    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -3.6165    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -2.1501   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.0782   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.2432   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.6426   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.7590    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.7826   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.1076   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -2.4074   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -0.7204    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    2.7127   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.1091   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    1.8719   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.4885    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8789    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    1.6510   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.5756   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -3.5172   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.6060   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -3.0960    0.5178 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
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  9 10  1  0
  9 11  2  0
  7 12  1  0
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 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  2  0
 26 27  1  0
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 28 29  1  0
 12 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32  3  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
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  7 40  1  1
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 28 67  1  0
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 29 69  1  0
 30 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.942   0.035   0.500  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.791  -0.474   1.165  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.588  -0.361   0.452  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.748   0.573   0.854  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.068   1.370   1.913  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.111   0.905   3.240  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.474   0.672   0.077  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.748   1.499  -0.963  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.320   2.755  -1.269  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.744   3.501  -2.475  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.531   3.183  -0.404  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.996  -0.704  -0.118  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.528  -0.818  -0.512  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.644  -0.235   0.518  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.299  -0.862   1.170  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.138  -0.138   2.208  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.612  -2.274   0.972  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.040  -2.502   0.486  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.202  -1.815  -0.800  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.047  -0.877  -1.131  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.014  -0.324  -2.534  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.049  -0.322  -0.213  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.436  -0.558  -0.796  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.609  -1.946  -0.939  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.455  -0.001   0.130  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.816   1.256   0.185  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.211   2.254  -0.707  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.847   1.687   1.159  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.940   2.245   0.499  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.882  -1.583  -0.947  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.735  -3.062  -0.543  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.284  -1.230  -0.669  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.196  -1.675  -1.393  0.00  0.00           O+0
HETATM   34  H   UNK     0      -7.753   1.127   0.309  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.976  -0.443  -0.494  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.865  -0.111   1.088  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.835   0.094   3.395  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.080   0.640   3.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.403   1.763   3.883  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.756   1.185   0.775  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.318   4.400  -2.154  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.896   3.775  -3.120  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.473   2.848  -3.017  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.005  -1.180   0.894  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.309  -0.238  -1.434  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.328  -1.885  -0.620  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.754   0.837   0.797  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.191   0.934   2.031  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.645  -0.384   3.188  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.166  -0.543   2.255  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.498  -2.768   1.974  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.026  -2.848   0.297  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.788  -2.202   1.202  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.128  -3.616   0.377  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.501  -2.150  -1.591  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.534  -1.078  -3.152  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.959  -0.243  -2.851  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.516   0.643  -2.583  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.026  -0.759   0.785  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.924   0.783  -0.074  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.471  -0.108  -1.796  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.746  -2.407  -1.077  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.929  -0.720   0.814  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.344   2.713  -0.185  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.904   3.109  -0.918  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.889   1.872  -1.688  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.383   2.489   1.772  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.167   0.879   1.835  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.333   1.651  -0.166  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.633  -1.576  -2.024  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.898  -3.517  -1.123  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.664  -3.606  -0.761  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.453  -3.096   0.518  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   37   38   39                                             
CONECT    7    4    8   12   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   41   42   43                                             
CONECT   11    9                                                            
CONECT   12    7   13   30   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   15   18   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   55                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   56   57   58                                             
CONECT   22   20   23   59   60                                             
CONECT   23   22   24   25   61                                             
CONECT   24   23   62                                                       
CONECT   25   23   26   63                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   64   65   66                                             
CONECT   28   26   29   67   68                                             
CONECT   29   28   69                                                       
CONECT   30   12   31   32   70                                             
CONECT   31   30   71   72   73                                             
CONECT   32   30   33    3                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
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   -3.4743    0.6724    0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9293   -0.7204    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    2.7127   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.1091   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    1.8719   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.4885    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8789    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    1.6510   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.5756   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -3.5172   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.6060   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -3.0960    0.5178 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  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32  3  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
 10 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,5R,6R)-6-[(9S)-9,12-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetic acid	Generator

Chemical Formula

C₂₆H₄₀O₇

Average Mass

464.5990 Da

Monoisotopic Mass

464.27740 Da

IUPAC Name

(1R,5R,6R)-6-[(2Z,6Z,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

Traditional Name

(1R,5R,6R)-6-[(2Z,6Z,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-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(C)CO)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C26H40O7/c1-16(9-8-10-17(2)13-21(29)14-18(3)15-27)11-12-22-19(4)23(30)25(31-6)26(32-7)24(22)33-20(5)28/h10-11,14,19,21-22,24,27,29H,8-9,12-13,15H2,1-7H3/t19-,21+,22-,24-/m1/s1

InChI Key

MQJJTTDUYLCOJW-NQRVTCLYSA-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	3.54	ALOGPS
logP	2.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.51 m³·mol⁻¹	ChemAxon
Polarizability	52.05 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

NPA022427

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589778

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 ]
Liu X, Xia Y, Zhang Y, Yang C, Xiong Z, Song X, Ai L: Comprehensive transcriptomic and proteomic analyses of antroquinonol biosynthetic genes and enzymes in Antrodia camphorata. AMB Express. 2020 Aug 3;10(1):136. doi: 10.1186/s13568-020-01076-6. [PubMed:32748086 ]
Chou KC, Wu HL, Lin PY, Yang SH, Chang TL, Sheu F, Chen KH, Chiang BH: 4-Hydroxybenzoic acid serves as an endogenous ring precursor for antroquinonol biosynthesis in Antrodia cinnamomea. Phytochemistry. 2019 May;161:97-106. doi: 10.1016/j.phytochem.2019.02.011. Epub 2019 Feb 26. [PubMed:30822625 ]
Chou KC, Yang SH, Wu HL, Lin PY, Chang TL, Sheu F, Chen KH, Chiang BH: Biosynthesis of Antroquinonol and 4-Acetylantroquinonol B via a Polyketide Pathway Using Orsellinic Acid as a Ring Precursor in Antrodia cinnamomea. J Agric Food Chem. 2017 Jan 11;65(1):74-86. doi: 10.1021/acs.jafc.6b04346. Epub 2016 Dec 21. [PubMed:28001060 ]
Lu MY, Fan WL, Wang WF, Chen T, Tang YC, Chu FH, Chang TT, Wang SY, Li MY, Chen YH, Lin ZS, Yang KJ, Chen SM, Teng YC, Lin YL, Shaw JF, Wang TF, Li WH: Genomic and transcriptomic analyses of the medicinal fungus Antrodia cinnamomea for its metabolite biosynthesis and sexual development. Proc Natl Acad Sci U S A. 2014 Nov 4;111(44):E4743-52. doi: 10.1073/pnas.1417570111. Epub 2014 Oct 21. [PubMed:25336756 ]

Showing NP-Card for Antroquinonol Q (NP0016968)

MOL for NP0016968 (Antroquinonol Q)

3D MOL for NP0016968 (Antroquinonol Q)

3D SDF for NP0016968 (Antroquinonol Q)

3D-SDF for NP0016968 (Antroquinonol Q)

PDB for NP0016968 (Antroquinonol Q)

3D PDB for NP0016968 (Antroquinonol Q)

SMILES for NP0016968 (Antroquinonol Q)

INCHI for NP0016968 (Antroquinonol Q)

Structure for NP0016968 (Antroquinonol Q)

3D Structure for NP0016968 (Antroquinonol Q)