NP-MRD: Showing NP-Card for 11-hydroxycodaphniphylline (NP0034795)

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Record Information

Version

2.0

Created at

2021-06-20 18:25:19 UTC

Updated at

2021-06-30 00:05:25 UTC

NP-MRD ID

NP0034795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxycodaphniphylline

Provided By

JEOL Database JEOL Logo

Description

11-hydroxycodaphniphylline is found in Daphniphyllum subverticillatum. 11-hydroxycodaphniphylline was first documented in 2009 ( Zhang, C. -R., et al.). Based on a literature review very few articles have been published on 1-[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]Octan-4-yl]-3-[(1S,2R,3S,7S,8R,10S,13S,14R)-8-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]Hexadecan-2-yl]propan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120253D          

 82 88  0  0  0  0            999 V2000
   -5.6043   -3.3342   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.0895   -3.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6089   -0.8442   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -2.0799   -2.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859   -3.3778   -2.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2696   -3.3112   -1.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5045   -1.9604   -1.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8220   -2.1318   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -5.6043   -3.3342   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.0895   -3.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7059   -0.2539    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    0.1543    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.5621    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.3684    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    1.9475    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    2.2916    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.0095    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.4189    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.3471    7.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.4014    8.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.3452    7.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.6202    7.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -2.2360    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.9906    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.3013    6.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.6802    5.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    0.0214   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.2318   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.0902   -5.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 18  7  1  0
  9 51  1  6
 35 34  1  0
 11 12  1  0
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 17 18  1  0
 17 13  1  0
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  7  9  1  0
 32 31  1  0
 31 23  1  0
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 27 32  1  0
  9 35  1  0
 27 29  1  0
 13 14  1  1
 29 30  1  0
 30 31  1  0
 14 15  1  0
 23 21  1  6
 15 16  1  0
 21 20  1  0
 21 22  2  0
 13 34  1  0
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  5  6  1  0
 23 24  1  0
  6  7  1  0
 27 28  1  1
 33  4  1  0
  4  2  1  0
 13 11  1  0
  2  1  1  0
  4  5  1  0
  2  3  1  0
 11 10  1  0
  7  8  1  1
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 12 55  1  0
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  2 39  1  6
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  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
M  END


  Mrv1652306202120253D          

 82 88  0  0  0  0            999 V2000
   -5.6043   -3.3342   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.0895   -3.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6089   -0.8442   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -2.0799   -2.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859   -3.3778   -2.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2696   -3.3112   -1.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5045   -1.9604   -1.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8220   -2.1318   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.7481   -3.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8813   -0.6366   -3.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2258    0.7472   -3.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0761    1.0449   -5.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.8015   -3.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105    2.1844   -3.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4170    2.9232   -1.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5096    1.8355   -0.8820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.6120   -1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4346   -0.7889   -1.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8647   -0.9355    0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7937   -0.6739    1.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4041   -0.3523    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.6303    2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.3245    3.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3857    1.8145    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -0.3265    3.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6068   -0.0033    4.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0510    6.1701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7188    0.3509    7.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -1.4068    6.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1981   -1.2253    5.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1525    0.2031    5.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2674    0.8651    6.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.7669   -2.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1111   -0.2855   -3.4716 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4114   -1.3823   -4.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0569   -4.2519   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -3.4100   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -3.2993   -3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -2.1085   -4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0763    0.0629   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -0.9203   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -2.0964   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -3.7486   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -4.1733   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6806   -4.1257   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5602    1.6713   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2889   -1.9273    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -0.2539    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    0.1543    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.5621    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.3684    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    1.9475    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    2.2916    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.0095    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.4189    3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.3471    7.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.4014    8.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.3452    7.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.6202    7.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -2.2360    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.9906    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.3013    6.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.6802    5.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    0.0214   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.2318   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.0902   -5.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 27 28  1  1  0  0  0
 33  4  1  0  0  0  0
  4  2  1  0  0  0  0
 13 11  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  1  0  0  0
 17 16  1  0  0  0  0
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 33 80  1  1  0  0  0
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 17 62  1  6  0  0  0
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 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 11 54  1  1  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 12 55  1  0  0  0  0
 31 79  1  6  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 19 63  1  0  0  0  0
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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
  2 39  1  6  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])N3[C@@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])O[C@]4(O[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]132)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO4/c1-18(2)20-8-12-27(4)19-15-23(33)30-11-6-7-21(30)29(27,25(20)31(30)16-19)14-9-22(32)26(3)17-34-28(5)13-10-24(26)35-28/h18-21,23-25,33H,6-17H2,1-5H3/t19-,20-,21+,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
JENRSDUHJGGCGW-UZDIEEROSA-N

> <FORMULA>
C30H47NO4

> <MOLECULAR_WEIGHT>
485.709

> <EXACT_MASS>
485.350508997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.69672054285229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7S,8R,10S,13S,14R)-8-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.556239902333331

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.876923027061363

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.355595361676123

> <JCHEM_PKA_STRONGEST_BASIC>
11.544499591388206

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
135.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7S,8R,10S,13S,14R)-8-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -5.6043   -3.3342   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.0895   -3.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6089   -0.8442   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -2.0799   -2.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859   -3.3778   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -3.3112   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.9604   -1.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1602   -1.7481   -3.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9114    1.5086   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.9444   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.7355   -4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    2.0917   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    3.3023   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    3.7655   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    2.1265    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.6713   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3717    2.2916    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5543   -0.3471    7.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0178   -1.6202    7.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -2.2360    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.9906    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.3013    6.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.6802    5.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    0.0214   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.2318   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.0902   -5.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.604  -3.334  -2.946  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.723  -2.090  -3.124  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.609  -0.844  -2.990  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.519  -2.080  -2.125  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.686  -3.378  -2.213  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.270  -3.311  -1.642  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.504  -1.960  -1.808  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.822  -2.132  -1.030  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.160  -1.748  -3.355  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.881  -0.637  -3.663  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.226   0.747  -3.823  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.076   1.045  -5.216  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.136   0.802  -3.073  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.811   2.184  -3.207  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.417   2.923  -1.938  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.510   1.835  -0.882  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.859   0.612  -1.555  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.435  -0.789  -1.243  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.865  -0.936   0.251  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.794  -0.674   1.317  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.404  -0.352   2.680  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.579  -0.630   2.928  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.512   0.325   3.731  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.386   1.815   3.358  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.880  -0.327   3.784  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.607  -0.003   4.971  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.826  -0.051   6.170  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.719   0.351   7.330  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.152  -1.407   6.374  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.198  -1.225   5.688  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.153   0.203   5.135  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.267   0.865   6.059  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.681  -0.767  -2.173  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.111  -0.286  -3.472  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.411  -1.382  -4.155  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.057  -4.252  -3.180  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.978  -3.410  -1.919  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.469  -3.299  -3.617  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.338  -2.108  -4.151  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.957  -0.716  -1.959  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.076   0.063  -3.290  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.490  -0.920  -3.636  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.973  -2.096  -1.122  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.637  -3.749  -3.242  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.220  -4.173  -1.675  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.332  -3.567  -0.576  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.681  -4.126  -2.085  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.533  -2.737  -1.606  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.680  -2.663  -0.086  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.306  -1.179  -0.802  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.252  -2.689  -3.742  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.657  -0.595  -2.894  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.400  -0.897  -4.595  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.911   1.509  -3.433  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.869   0.944  -5.434  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.515   2.736  -4.104  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.904   2.092  -3.238  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.391   3.302  -2.014  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.081   3.765  -1.726  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.986   2.127   0.033  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.560   1.671  -0.624  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.212   0.652  -1.324  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.289  -1.927   0.440  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.706  -0.254   0.432  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.148   0.154   1.021  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.176  -1.562   1.460  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.227   2.368   4.077  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.077   1.948   2.374  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.372   2.292   3.317  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.496  -0.010   2.934  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.815  -1.419   3.709  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.554  -0.347   7.446  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.158   0.401   8.269  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.146   1.345   7.156  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.018  -1.620   7.436  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.727  -2.236   5.949  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.396  -1.991   4.933  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.991  -1.301   6.442  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.138   0.680   5.175  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.363   0.021  -1.829  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.063  -2.232  -4.342  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.146  -1.090  -5.178  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4   33    2    5   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7   18    9    6    8                                             
CONECT    8    7   48   49   50                                             
CONECT    9   10   51    7   35                                             
CONECT   10    9   11   52   53                                             
CONECT   11   12   13   10   54                                             
CONECT   12   11   55                                                       
CONECT   13   17   14   34   11                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   18   13   16   62                                             
CONECT   18    7   17   33   19                                             
CONECT   19   20   18   63   64                                             
CONECT   20   21   19   65   66                                             
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   31   25   21   24                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   70   71                                             
CONECT   26   25   27                                                       
CONECT   27   26   32   29   28                                             
CONECT   28   27   72   73   74                                             
CONECT   29   27   30   75   76                                             
CONECT   30   29   31   77   78                                             
CONECT   31   32   23   30   79                                             
CONECT   32   31   27                                                       
CONECT   33   34   18    4   80                                             
CONECT   34   35   33   13                                                  
CONECT   35   34    9   81   82                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₄

Average Mass

485.7090 Da

Monoisotopic Mass

485.35051 Da

IUPAC Name

1-[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7S,8R,10S,13S,14R)-8-hydroxy-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

Traditional Name

1-[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7S,8R,10S,13S,14R)-8-hydroxy-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])N3[C@@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])O[C@]4(O[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]132)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H47NO4/c1-18(2)20-8-12-27(4)19-15-23(33)30-11-6-7-21(30)29(27,25(20)31(30)16-19)14-9-22(32)26(3)17-34-28(5)13-10-24(26)35-28/h18-21,23-25,33H,6-17H2,1-5H3/t19-,20-,21+,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1

InChI Key

JENRSDUHJGGCGW-UZDIEEROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum subverticillatum	JEOL database	Zhang, C. -R., et al, J. Nat. Prod. 72, 1669 (2009)

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	3.84	ALOGPS
logP	4.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	11.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.54 m³·mol⁻¹	ChemAxon
Polarizability	55.7 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44481788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, C. -R., et al. (2009). Zhang, C. -R., et al, J. Nat. Prod. 72, 1669 (2009). J. Nat. Prod..

Showing NP-Card for 11-hydroxycodaphniphylline (NP0034795)

MOL for NP0034795 (11-hydroxycodaphniphylline)

3D MOL for NP0034795 (11-hydroxycodaphniphylline)

3D SDF for NP0034795 (11-hydroxycodaphniphylline)

3D-SDF for NP0034795 (11-hydroxycodaphniphylline)

PDB for NP0034795 (11-hydroxycodaphniphylline)

3D PDB for NP0034795 (11-hydroxycodaphniphylline)

SMILES for NP0034795 (11-hydroxycodaphniphylline)

INCHI for NP0034795 (11-hydroxycodaphniphylline)

Structure for NP0034795 (11-hydroxycodaphniphylline)

3D Structure for NP0034795 (11-hydroxycodaphniphylline)