NP-MRD: Showing NP-Card for 22-hydroxyramiferin (NP0019083)

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Record Information

Version

1.0

Created at

2021-01-06 04:38:26 UTC

Updated at

2021-07-15 17:29:59 UTC

NP-MRD ID

NP0019083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-hydroxyramiferin

Provided By

NPAtlas

Description

22-hydroxyramiferin is found in Neosetophoma. It was first documented in 2019 (PMID: 30620608).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
  8  2  1  0
 34 10  1  0
 36  7  1  0
 31 18  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652307042107433D          

 76 80  0  0  0  0            999 V2000
   -4.8893    1.7006   -2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    1.2837   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    1.0731   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.6865    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    0.4791    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.5122    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.7206    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    1.1087   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.3377   -1.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4295    0.4169   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7950   -0.9152   -0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5690   -2.2123   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6916   -3.0501   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -2.4317    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -3.1589   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.9782   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.7060   -1.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3183   -1.1780   -0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5831   -2.2408    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.9710   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -0.0282   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    0.1034   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.7501   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    1.0736   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    1.2231   -1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.9204   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.7869    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    2.7056    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    0.8192    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.7049    1.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8874    0.0854    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8754   -0.2745    1.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2264    0.6424    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3862    0.8670    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4895    2.4224    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5308    1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.8332   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    1.9978   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    2.5446   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0867    1.2067   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    0.1918    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    0.1999    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    2.3580   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.9592   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    0.7775   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.9576   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.8019   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -4.0596   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -3.0365   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.4592   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -2.1047    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.0246    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -3.5478    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -4.2724   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.8441   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.9559   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -1.9968   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.8905    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -1.7897    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.9145    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -0.6412   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    1.9318   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    2.6747    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    3.0454    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    3.6174    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    2.2522    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    1.7404    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.1730    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.8945   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.3262    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.3745    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    1.5843    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.2755    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    2.8243    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.8339    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    2.7723    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  8  2  1  0  0  0  0
 34 10  1  0  0  0  0
 36  7  1  0  0  0  0
 31 18  1  0  0  0  0
 29 21  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  9 43  1  0  0  0  0
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 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
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 25 62  1  0  0  0  0
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 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=C1[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C(\C([H])=C([H])/C([H])([H])[C@]3(OC4=C(O[H])C(O[H])=C([H])C(=C4C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]1(O2)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O5/c1-18-12-22(32)16-26-23(18)15-21-17-29(3,4)9-7-10-30(5)20(8-11-31(21,6)35-26)14-24-19(2)13-25(33)27(34)28(24)36-30/h7,9,12-13,16,20-21,32-34H,8,10-11,14-15,17H2,1-6H3/b9-7-/t20-,21+,30+,31-/m0/s1

> <INCHI_KEY>
YENSTAHHYOVSMR-CIXMTOCISA-N

> <FORMULA>
C31H40O5

> <MOLECULAR_WEIGHT>
492.656

> <EXACT_MASS>
492.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.92205887430548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,13S,16Z,19R)-4,10,15,15,19,25-hexamethyl-5,20-dioxapentacyclo[17.8.0.0^{4,13}.0^{6,11}.0^{21,26}]heptacosa-6(11),7,9,16,21,23,25-heptaene-8,22,23-triol

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.627765505

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.266870789917517

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.662095697760781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.61441897060773

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
144.13079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,13S,16Z,19R)-4,10,15,15,19,25-hexamethyl-5,20-dioxapentacyclo[17.8.0.0^{4,13}.0^{6,11}.0^{21,26}]heptacosa-6(11),7,9,16,21,23,25-heptaene-8,22,23-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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   -4.9449    1.2837   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    1.0731   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.6865    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    0.4791    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.5122    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.7206    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    1.1087   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.3377   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5690   -2.2123   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5108   -3.1589   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5448   -0.9710   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -0.0282   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    0.1034   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.7501   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    1.0736   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    1.2231   -1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.9204   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.7869    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    2.7056    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0852    0.7049    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    0.0854    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8754   -0.2745    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6330    0.5308    1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6098   -0.9576   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.8019   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -4.0596   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -3.0365   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.4592   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -2.1047    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.0246    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -3.5478    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -4.2724   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.8441   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.9559   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -1.9968   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.8905    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -1.7897    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.9145    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -0.6412   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    1.9318   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    2.6747    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    3.0454    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    3.6174    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    2.2522    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    1.7404    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.1730    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.8945   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.3262    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.3745    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    1.5843    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.2755    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    2.8243    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.8339    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    2.7723    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
  8  2  1  0
 34 10  1  0
 36  7  1  0
 31 18  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 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      -4.889   1.701  -2.606  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.945   1.284  -1.193  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.154   1.073  -0.579  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.177   0.687   0.734  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.409   0.479   1.336  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.000   0.512   1.424  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.784   0.721   0.818  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.760   1.109  -0.499  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.473   1.338  -1.139  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.430   0.417  -0.428  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.795  -0.915  -0.877  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.569  -2.212  -0.347  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.692  -3.050  -1.151  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.304  -2.432   1.038  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.511  -3.159  -0.473  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.704  -2.978  -0.829  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.260  -1.706  -1.190  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.318  -1.178  -0.226  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.583  -2.241   0.838  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.545  -0.971  -0.894  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.485  -0.028  -0.654  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.638   0.103  -1.438  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.846  -0.750  -2.502  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.567   1.074  -1.161  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.732   1.223  -1.935  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.356   1.920  -0.102  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.201   1.787   0.681  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.980   2.706   1.823  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.268   0.819   0.410  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.085   0.705   1.235  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.887   0.085   0.496  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.875  -0.275   1.512  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.226   0.642   1.822  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.386   0.867   0.952  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.490   2.422   0.896  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.633   0.531   1.554  0.00  0.00           O+0
HETATM   37  H   UNK     0      -4.528   0.833  -3.213  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.857   1.998  -3.012  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.179   2.545  -2.722  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.087   1.207  -1.111  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.518   0.192   2.304  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.067   0.200   2.481  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.134   2.358  -1.203  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.547   0.959  -2.201  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.542   0.778  -1.048  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.610  -0.958  -1.990  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.966  -0.802  -0.919  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.715  -4.060  -0.722  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.321  -3.037  -2.189  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.584  -2.459  -0.979  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.327  -2.105   0.943  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.698  -2.025   1.849  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.334  -3.548   1.209  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.704  -4.272  -0.230  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.445  -3.844  -0.872  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.697  -0.956  -1.709  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.934  -1.997  -2.109  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.388  -2.890   0.436  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.944  -1.790   1.762  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.711  -2.914   0.972  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.682  -0.641  -3.055  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.409   1.932  -1.730  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.088   2.675   0.106  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.977   3.045   2.208  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.494   3.617   1.405  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.406   2.252   2.649  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.769   1.740   1.542  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.264   0.173   2.210  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.632   0.895  -0.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.531  -1.326   1.416  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.435  -0.375   2.510  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.294   1.584   2.198  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.667   0.276   2.812  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.733   2.824   0.199  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.186   2.834   1.907  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.503   2.772   0.759  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   41                                                       
CONECT    6    4    7   42                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9    2                                                  
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   34   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12   51   52   53                                             
CONECT   15   12   16   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   20   31                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   61                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   62                                                       
CONECT   26   24   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   64   65   66                                             
CONECT   29   27   30   21                                                  
CONECT   30   29   31   67   68                                             
CONECT   31   30   32   18   69                                             
CONECT   32   31   33   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33   35   36   10                                             
CONECT   35   34   74   75   76                                             
CONECT   36   34    7                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -4.8893    1.7006   -2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    1.2837   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    1.0731   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.6865    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    0.4791    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.5122    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.7206    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    1.1087   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.3377   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.4169   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7950   -0.9152   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.2123   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6916   -3.0501   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -2.4317    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -3.1589   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.9782   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.7060   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.1780   -0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5831   -2.2408    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.9710   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -0.0282   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    0.1034   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.7501   -2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    1.0736   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    1.2231   -1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.9204   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.7869    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    2.7056    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    0.8192    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.7049    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    0.0854    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8754   -0.2745    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    0.6424    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.8670    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4895    2.4224    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5308    1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.8332   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    1.9978   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    2.5446   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0867    1.2067   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    0.1918    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₅

Average Mass

492.6560 Da

Monoisotopic Mass

492.28757 Da

IUPAC Name

(1S,4S,13S,16Z,19R)-4,10,15,15,19,25-hexamethyl-5,20-dioxapentacyclo[17.8.0.0^{4,13}.0^{6,11}.0^{21,26}]heptacosa-6(11),7,9,16,21,23,25-heptaene-8,22,23-triol

Traditional Name

(1S,4S,13S,16Z,19R)-4,10,15,15,19,25-hexamethyl-5,20-dioxapentacyclo[17.8.0.0^{4,13}.0^{6,11}.0^{21,26}]heptacosa-6(11),7,9,16,21,23,25-heptaene-8,22,23-triol

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC2=C1C[C@@H]1CC(C)(C)\C=C/C[C@@]3(C)OC4=C(C[C@@H]3CC[C@]1(C)O2)C(C)=CC(O)=C4O

InChI Identifier

InChI=1S/C31H40O5/c1-18-12-22(32)16-26-23(18)15-21-17-29(3,4)9-7-10-30(5)20(8-11-31(21,6)35-26)14-24-19(2)13-25(33)27(34)28(24)36-30/h7,9,12-13,16,20-21,32-34H,8,10-11,14-15,17H2,1-6H3/b9-7-/t20-,21+,30+,31-/m0/s1

InChI Key

YENSTAHHYOVSMR-CIXMTOCISA-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
Neosetophoma	NPAtlas	30620608

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	6.65	ALOGPS
logP	7.63	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	144.13 m³·mol⁻¹	ChemAxon
Polarizability	56.92 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

El-Elimat T, Raja HA, Ayers S, Kurina SJ, Burdette JE, Mattes Z, Sabatelle R, Bacon JW, Colby AH, Grinstaff MW, Pearce CJ, Oberlies NH: Meroterpenoids from Neosetophoma sp.: A Dioxa[4.3.3]propellane Ring System, Potent Cytotoxicity, and Prolific Expression. Org Lett. 2019 Jan 18;21(2):529-534. doi: 10.1021/acs.orglett.8b03769. Epub 2019 Jan 8. [PubMed:30620608 ]

Showing NP-Card for 22-hydroxyramiferin (NP0019083)

MOL for NP0019083 (22-hydroxyramiferin)

3D MOL for NP0019083 (22-hydroxyramiferin)

3D SDF for NP0019083 (22-hydroxyramiferin)

3D-SDF for NP0019083 (22-hydroxyramiferin)

PDB for NP0019083 (22-hydroxyramiferin)

3D PDB for NP0019083 (22-hydroxyramiferin)

SMILES for NP0019083 (22-hydroxyramiferin)

INCHI for NP0019083 (22-hydroxyramiferin)

Structure for NP0019083 (22-hydroxyramiferin)

3D Structure for NP0019083 (22-hydroxyramiferin)