NP-MRD: Showing NP-Card for Phenalinolactone B (NP0009665)

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Record Information

Version

2.0

Created at

2021-01-05 19:16:01 UTC

Updated at

2021-07-15 17:03:55 UTC

NP-MRD ID

NP0009665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenalinolactone B

Provided By

NPAtlas

Description

Phenalinolactone B is found in Streptomyces. Based on a literature review very few articles have been published on [(2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

101106  0  0  0  0            999 V2000
    4.7573   -4.9089    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.0226    2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.7754    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1408   -1.7052    2.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3235   -0.4604    2.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1642   -0.4153    1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776    0.7589    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.6103    0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340    1.1598   -0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3563    2.4909   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8139    3.5219   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    4.8200   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    5.0332   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    5.8675   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    5.8023    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    7.0469    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    7.8600    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    7.1306   -0.6454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.6697   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737    1.6462    0.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2968    1.1686    0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5726   -0.2833    0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9534   -0.5899    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.6236   -0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355   -0.7804    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424   -1.9108    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -3.1453    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -1.7169    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -2.5520    1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536   -0.4051    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    0.2401    1.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1894    1.1589    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -1.8251   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508   -1.9926   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -2.7350   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -2.5848    0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3837   -1.1295    0.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4195   -0.5812   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0210   -0.2500   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.6183   -0.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0444   -2.4901   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -1.1204   -1.5977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2555    0.3057   -1.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3998    0.9210   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3533   -3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.9772   -4.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.2034   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.3534    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.4771    2.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9006   -3.7017    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -5.8548    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -4.5428    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9632   -2.8683    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.5116    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -2.0760    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.4747    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    0.4017    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.8946    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    2.5132    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.1398    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.3472   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    2.7526   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    4.9028    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    7.3423    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    8.9172    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    7.5485   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    0.3324    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    2.1887   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    2.4227    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    1.6834    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    1.6269   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.2846    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -1.1571    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0157    0.2203   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -3.8579    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030    0.7680    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.3615    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   -1.5108   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -1.5068   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.0529   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -3.5977   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.8253    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -3.2641    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.1288    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.3256   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.3492   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.1580   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.1694   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -3.3072   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.8173   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.3450   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.3404   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.7831   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.2133   -5.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    2.4593   -5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -2.3853    3.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -3.9070    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -4.5920    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -3.5622    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    4.7573   -4.9089    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.0226    2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.7754    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1408   -1.7052    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.4604    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.4153    1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776    0.7589    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.6103    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.1598   -0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3563    2.4909   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    3.5219   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    4.8200   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120333D          

101106  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  1  0  0  0
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 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  3  1  0  0  0  0
 43  9  1  0  0  0  0
 18 14  1  0  0  0  0
 38 19  1  0  0  0  0
 37 22  1  0  0  0  0
 31 25  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  6  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  6  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
 10 62  1  0  0  0  0
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 49 98  1  1  0  0  0
 50 99  1  0  0  0  0
 50100  1  0  0  0  0
 50101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([C@]([H])(O[H])OC1=O)[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](C([H])([H])OC(=O)C3=C([H])C([H])=C([H])N3[H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H51NO12/c1-19-9-11-24-35(4,30(19)29-31(41)34(44)50-33(29)43)14-13-25-36(24,5)26(40)16-27(49-21(3)39)37(25,18-47-32(42)22-8-7-15-38-22)17-46-28-12-10-23(45-6)20(2)48-28/h7-9,15,20,23-28,30,33,38,40-41,43H,10-14,16-18H2,1-6H3/t20-,23+,24+,25-,26-,27+,28+,30-,33+,35+,36-,37-/m0/s1

> <INCHI_KEY>
DBDCCWMIZZISRF-IFMDPMIPSA-N

> <FORMULA>
C37H51NO12

> <MOLECULAR_WEIGHT>
701.81

> <EXACT_MASS>
701.341126086

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89570369501808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.935006096999997

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.954896031813991

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.499086930800498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971344609855029

> <JCHEM_POLAR_SURFACE_AREA>
183.06999999999996

> <JCHEM_REFRACTIVITY>
179.50639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    4.7573   -4.9089    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.0226    2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3235   -0.4604    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.4153    1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776    0.7589    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.6103    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.1598   -0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3563    2.4909   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    3.5219   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7985   -2.4771    2.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 49 98  1  1
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 50100  1  0
 50101  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.757  -4.909   1.286  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.598  -4.023   2.358  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.093  -2.775   1.925  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.141  -1.705   2.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.324  -0.460   2.649  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.164  -0.415   1.642  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.578   0.759   1.567  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.330   1.610   0.628  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.434   1.160  -0.545  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.356   2.491  -1.352  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.814   3.522  -0.599  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.634   4.820  -1.064  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.996   5.033  -2.243  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.061   5.867  -0.230  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.387   5.802   1.069  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.858   7.047   1.468  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.674   7.860   0.360  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.122   7.131  -0.645  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.149   0.670  -0.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.974   1.646   0.072  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.297   1.169   0.469  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.573  -0.283   0.597  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.953  -0.590   2.033  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.800  -0.624  -0.240  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.035  -0.780   0.575  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.742  -1.911   0.700  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.456  -3.145   0.090  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.886  -1.717   1.580  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.758  -2.552   1.917  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.854  -0.405   2.001  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.848   0.240   1.288  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.189   1.159   2.033  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.606  -1.825  -1.064  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.551  -1.993  -2.235  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.688  -2.735  -0.911  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.729  -2.585   0.177  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.384  -1.129   0.285  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.420  -0.581  -0.719  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.021  -0.250  -2.055  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.647  -1.618  -0.992  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.044  -2.490  -1.940  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.893  -1.120  -1.598  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.256   0.306  -1.458  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.400   0.921  -2.776  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.587   1.353  -3.286  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.795   1.977  -4.601  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.627   1.203  -2.554  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.213  -1.353   2.116  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.799  -2.477   2.642  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.901  -3.702   2.429  0.00  0.00           C+0
HETATM   51  H   UNK     0       5.154  -5.855   1.708  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.542  -4.543   0.577  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.810  -5.148   0.790  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.963  -2.868   0.834  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.679  -1.512   1.345  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.741  -2.076   3.101  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.960  -0.475   3.674  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.963   0.402   2.374  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.579  -0.895   0.741  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.781   2.513   1.085  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.235   2.140   0.179  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.943   2.347  -2.342  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.447   2.753  -1.500  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.365   4.903   1.664  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.276   7.342   2.421  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.928   8.917   0.296  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.099   7.548  -1.571  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.331   0.332   1.013  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.050   2.189  -0.896  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.604   2.423   0.809  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.574   1.683   1.447  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.087   1.627  -0.215  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.814   0.285   2.706  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.870  -1.157   2.159  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.147  -1.302   2.426  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.016   0.220  -0.926  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.075  -3.858   0.732  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.403   0.768   0.424  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.664   1.361   2.883  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.070  -1.511  -3.146  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.514  -1.507  -2.059  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.672  -3.053  -2.502  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.606  -3.598  -1.556  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.296  -2.825   1.128  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.883  -3.264   0.170  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.761  -1.129   1.247  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.938   0.326  -2.047  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.298   0.349  -2.687  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.216  -1.158  -2.668  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.801  -2.169  -0.042  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.617  -3.307  -1.938  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.713  -1.817  -1.233  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.936  -1.345  -2.721  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.312   0.340  -1.111  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.570   2.783  -4.468  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.266   1.213  -5.250  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.927   2.459  -5.042  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.947  -2.385   3.738  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.747  -3.907   1.346  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.373  -4.592   2.860  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.906  -3.562   2.872  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   48   59                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   60   61                                             
CONECT    9    8   10   19   43                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   17   65                                                  
CONECT   17   16   18   66                                                  
CONECT   18   17   14   67                                                  
CONECT   19    9   20   38   68                                             
CONECT   20   19   21   69   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   24   37                                             
CONECT   23   22   73   74   75                                             
CONECT   24   22   25   33   76                                             
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   77                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   25   78                                             
CONECT   32   31   79                                                       
CONECT   33   24   34   35                                                  
CONECT   34   33   80   81   82                                             
CONECT   35   33   36   83                                                  
CONECT   36   35   37   84   85                                             
CONECT   37   36   38   22   86                                             
CONECT   38   37   39   40   19                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38   41   42   90                                             
CONECT   41   40   91                                                       
CONECT   42   40   43   92   93                                             
CONECT   43   42   44    9   94                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   95   96   97                                             
CONECT   47   45                                                            
CONECT   48    6   49                                                       
CONECT   49   48   50    3   98                                             
CONECT   50   49   99  100  101                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   27                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   50                                                            
CONECT  101   50                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    4.7573   -4.9089    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.0226    2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.7754    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1408   -1.7052    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.4604    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.4153    1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776    0.7589    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.6103    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.1598   -0.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3563    2.4909   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    3.5219   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    4.8200   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    5.0332   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    5.8675   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    5.8023    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    7.0469    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    7.8600    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    7.1306   -0.6454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.6697   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737    1.6462    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.1686    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.2833    0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9534   -0.5899    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.6236   -0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355   -0.7804    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424   -1.9108    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -3.1453    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -1.7169    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -2.5520    1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536   -0.4051    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    0.2401    1.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1894    1.1589    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -1.8251   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508   -1.9926   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -2.7350   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -2.5848    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -1.1295    0.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4195   -0.5812   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0210   -0.2500   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.6183   -0.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0444   -2.4901   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -1.1204   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.3057   -1.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3998    0.9210   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3533   -3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.9772   -4.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.2034   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.3534    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.4771    2.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9006   -3.7017    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -5.8548    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -4.5428    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -5.1476    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -2.8683    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.5116    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -2.0760    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.4747    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    0.4017    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.8946    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    2.5132    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.1398    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.3472   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    2.7526   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    4.9028    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    7.3423    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    8.9172    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    7.5485   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    0.3324    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5735    1.6834    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    1.6269   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.2846    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -1.1571    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.3016    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.2203   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -3.8579    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030    0.7680    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.3615    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   -1.5108   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -1.5068   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.0529   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -3.5977   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.8253    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -3.2641    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.1288    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.3256   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.3492   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.1580   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.1694   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -3.3072   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.8173   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.3450   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.3404   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.7831   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.2133   -5.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    2.4593   -5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -2.3853    3.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -3.9070    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -4.5920    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -3.5622    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R,4S,4AS,4BR,8R,8ar,10as)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₃₇H₅₁NO₁₂

Average Mass

701.8100 Da

Monoisotopic Mass

701.34113 Da

IUPAC Name

[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate

Traditional Name

[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC[C@H](OCC2(COC(=O)C3=CC=CN3)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@]2(C)[C@H]3CC=C(C)[C@H]2C2=C(O)C(=O)OC2O)OC(C)=O)O[C@H]1C

InChI Identifier

InChI=1S/C37H51NO12/c1-19-9-11-24-35(4,30(19)29-31(41)34(44)50-33(29)43)14-13-25-36(24,5)26(40)16-27(49-21(3)39)37(25,18-47-32(42)22-8-7-15-38-22)17-46-28-12-10-23(45-6)20(2)48-28/h7-9,15,20,23-28,30,33,38,40-41,43H,10-14,16-18H2,1-6H3/t20-,23+,24+,25-,26-,27+,28+,30-,33?,35+,36-,37?/m0/s1

InChI Key

DBDCCWMIZZISRF-IFMDPMIPSA-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
Streptomyces	NPAtlas	21179045

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	3.31	ALOGPS
logP	2.94	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.51 m³·mol⁻¹	ChemAxon
Polarizability	73.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006842

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phenalinolactone B (NP0009665)

MOL for NP0009665 (Phenalinolactone B)

3D MOL for NP0009665 (Phenalinolactone B)

3D SDF for NP0009665 (Phenalinolactone B)

3D-SDF for NP0009665 (Phenalinolactone B)

PDB for NP0009665 (Phenalinolactone B)

3D PDB for NP0009665 (Phenalinolactone B)

SMILES for NP0009665 (Phenalinolactone B)

INCHI for NP0009665 (Phenalinolactone B)

Structure for NP0009665 (Phenalinolactone B)

3D Structure for NP0009665 (Phenalinolactone B)