NP-MRD: Showing NP-Card for Candelalide B (NP0003723)

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Record Information

Version

1.0

Created at

2020-12-09 00:53:43 UTC

Updated at

2021-07-15 16:47:12 UTC

NP-MRD ID

NP0003723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Candelalide B

Provided By

NPAtlas

Description

Candelalide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Candelalide B is found in Clonostachys candelabrum and Sesquicillium. It was first documented in 2001 (PMID: 11430046). Based on a literature review very few articles have been published on candelalide B (PMID: 19191240).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

 76 79  0  0  0  0            999 V2000
    2.9616   -1.7683   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0084   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.4514   -2.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5659    0.1035   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -0.1524   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4680   -1.1497   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    1.1922   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2278    1.0831   -0.9051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6910    2.4011   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 17  6  1  0  0  0  0
  1 35  1  0  0  0  0
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 32 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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    1.9328   -1.0084   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 22  2  1  0
 33 24  1  0
 20  5  1  0
 17  6  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 11 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
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 22 65  1  1
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307012117483D          

 76 79  0  0  0  0            999 V2000
    2.9616   -1.7683   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0084   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.4514   -2.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0168    0.4375   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5659    0.1035   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -0.1524   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4680   -1.1497   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    1.1922   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2278    1.0831   -0.9051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6910    2.4011   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    0.1651    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0348    0.4106    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0938    0.1133   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    1.7530    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528   -0.5516    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    0.3078    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -0.4669    0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6185   -0.2086    1.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2492   -0.7877    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1673   -0.9101    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3598   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7427    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    0.5049    0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7142    0.4871    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.8313   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.3062   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.6988   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.7298   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.3011    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    0.2059    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -0.0677    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -0.5512    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    0.0263    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2982    2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -1.9839   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -2.1870   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.0769   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.2602   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.4965   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    0.4163   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.0593    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.7816   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.1291   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -1.4152   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.5377   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.9969   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.8004   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    2.8090   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300   -0.8906   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -0.5778   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -0.4127    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    1.0557   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.6401    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    2.4587    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.2106    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -0.8936    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.5085    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    0.9101    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.6054    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.1782    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7963    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -2.7568    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -2.9392    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.5903   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.5860    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.7476    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.4213    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.1295   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    3.1470   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    2.9396   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.7011    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    0.7302   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   -0.8589    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -0.6578    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -1.5467    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    0.1428    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 22  2  1  0  0  0  0
 33 24  1  0  0  0  0
 20  5  1  0  0  0  0
 17  6  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 11 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(O[C@@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]21[H])C([H])([H])C1=C(OC([H])([H])[H])OC(=C(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1

> <INCHI_KEY>
GYPSSOCDVXLZDC-CPQDPSFFSA-N

> <FORMULA>
C28H42O6

> <MOLECULAR_WEIGHT>
474.638

> <EXACT_MASS>
474.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.032054185119705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.080499325666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.572120575754962

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.856621679225523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.129872978649691

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
142.0889

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-decahydronaphtho[2,1-b]pyran-7-yl]methyl}-2-methoxy-5,6-dimethylpyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.9616   -1.7683   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0084   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.4514   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.4375   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    0.1035   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -0.1524   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4680   -1.1497   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    1.1922   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    1.0831   -0.9051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6910    2.4011   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    0.1651    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0348    0.4106    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0938    0.1133   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    1.7530    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528   -0.5516    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    0.3078    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -0.4669    0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6185   -0.2086    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.7877    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.9101    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3598   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7427    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    0.5049    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.4871    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.8313   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.3062   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.6988   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.7298   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.3011    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    0.2059    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -0.0677    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -0.5512    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    0.0263    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2982    2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -1.9839   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5984   -1.2602   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.4965   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    0.4163   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.0593    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.7816   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.1291   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -1.4152   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.5377   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.9969   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.8004   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    2.8090   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300   -0.8906   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -0.5778   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -0.4127    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    1.0557   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.6401    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    2.4587    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.2106    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -0.8936    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.5085    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    0.9101    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.6054    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.1782    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7963    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -2.7568    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -2.9392    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.5903   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.5860    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.7476    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.4213    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.1295   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    3.1470   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    2.9396   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.7011    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    0.7302   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   -0.8589    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -0.6578    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -1.5467    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    0.1428    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 22  2  1  0
 33 24  1  0
 20  5  1  0
 17  6  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 11 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  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       2.962  -1.768  -1.570  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.933  -1.008  -1.230  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.055  -0.451  -2.286  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.017   0.438  -1.768  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.566   0.104  -0.433  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.079  -0.152  -0.476  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468  -1.150  -1.500  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.703   1.192  -0.854  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.228   1.083  -0.905  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.691   2.401  -0.688  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.654   0.165   0.192  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.035   0.411   0.712  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.094   0.113  -0.345  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.270   1.753   1.308  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.253  -0.552   1.725  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.741   0.308   1.224  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.594  -0.467   0.903  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.619  -0.209   1.990  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.249  -0.788   1.796  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.167  -0.910   0.365  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.104  -2.360  -0.019  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.657  -0.743   0.179  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.253   0.505   0.668  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.714   0.487   0.528  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.399   0.831  -0.595  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.712   1.306  -1.706  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.601   2.699  -1.907  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.736   0.730  -0.659  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.462   0.301   0.340  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.954   0.206   0.218  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.856  -0.068   1.516  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.712  -0.551   2.631  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.483   0.026   1.608  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.902  -0.298   2.655  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.164  -1.984  -2.604  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.617  -2.187  -0.819  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.716   0.077  -3.003  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.598  -1.260  -2.936  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.377   1.496  -1.843  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.846   0.416  -2.513  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.505   1.059   0.181  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.322  -0.782  -2.141  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.821  -2.129  -1.092  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.683  -1.415  -2.234  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.400   1.538  -1.859  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.392   1.997  -0.141  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.590   0.800  -1.911  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.051   2.809  -1.501  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.630  -0.891  -0.142  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.717  -0.578  -1.121  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.979  -0.413   0.111  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.475   1.056  -0.777  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.013   1.640   2.140  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.785   2.459   0.592  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.377   2.211   1.762  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.172  -0.894   1.702  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.009  -1.508   0.884  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.583   0.910   2.144  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.040  -0.605   2.936  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.435  -0.178   2.416  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.239  -1.796   2.310  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.039  -2.757   0.389  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.706  -2.939   0.526  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.046  -2.590  -1.065  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.103  -1.586   0.812  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.044   0.748   1.733  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.896   1.421   0.114  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.976   3.130  -1.106  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.626   3.147  -1.742  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.253   2.940  -2.933  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.476   0.701   1.039  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.246   0.730  -0.726  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.258  -0.859   0.073  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.175  -0.658   3.571  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.178  -1.547   2.370  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.585   0.143   2.787  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   20   41                                             
CONECT    6    5    7    8   17                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6    9   45   46                                             
CONECT    9    8   10   11   47                                             
CONECT   10    9   48                                                       
CONECT   11    9   12   16   49                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   53   54   55                                             
CONECT   15   12   56                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18    6   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   21   22    5                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23    2   65                                             
CONECT   23   22   24   66   67                                             
CONECT   24   23   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   68   69   70                                             
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   71   72   73                                             
CONECT   31   29   32   33                                                  
CONECT   32   31   74   75   76                                             
CONECT   33   31   34   24                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    2.9616   -1.7683   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0084   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.4514   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.4375   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    0.1035   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -0.1524   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4680   -1.1497   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    1.1922   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    1.0831   -0.9051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6910    2.4011   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    0.1651    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0348    0.4106    0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0938    0.1133   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    1.7530    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528   -0.5516    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    0.3078    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -0.4669    0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6185   -0.2086    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.7877    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.9101    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3598   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7427    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    0.5049    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.4871    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.8313   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.3062   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.6988   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.7298   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.3011    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    0.2059    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -0.0677    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -0.5512    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    0.0263    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2982    2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -1.9839   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -2.1870   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.0769   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.2602   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.4965   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    0.4163   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7055   -2.9392    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.5903   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.5860    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.7476    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  1 35  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₆

Average Mass

474.6380 Da

Monoisotopic Mass

474.29814 Da

IUPAC Name

3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one

Traditional Name

3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-decahydronaphtho[2,1-b]pyran-7-yl]methyl}-2-methoxy-5,6-dimethylpyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(C[C@@H]2C(=C)CC[C@@H]3[C@]2(C)CC[C@H]2O[C@H]([C@@H](O)C[C@@]32C)C(C)(C)O)C(=O)C(C)=C(C)O1

InChI Identifier

InChI=1S/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1

InChI Key

GYPSSOCDVXLZDC-CPQDPSFFSA-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
Clonostachys candelabrum	LOTUS Database	35616633
Sesquicillium	NPAtlas	11430046

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	3.79	ALOGPS
logP	4.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.09 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010459

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8918481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65572

Good Scents ID

Not Available

References

General References

Singh SB, Zink DL, Dombrowski AW, Dezeny G, Bills GF, Felix JP, Slaughter RS, Goetz MA: Candelalides A-C: novel diterpenoid pyrones from fermentations of Sesquicillium candelabrum as blockers of the voltage-gated potassium channel Kv1.3. Org Lett. 2001 Jan 25;3(2):247-50. doi: 10.1021/ol006891x. [PubMed:11430046 ]
Oguchi T, Watanabe K, Ohkubo K, Abe H, Katoh T: Enantioselective total synthesis of (-)-candelalides A, B and C: potential Kv1.3 blocking immunosuppressive agents. Chemistry. 2009;15(12):2826-45. doi: 10.1002/chem.200802122. [PubMed:19191240 ]

Showing NP-Card for Candelalide B (NP0003723)

MOL for NP0003723 (Candelalide B)

3D MOL for NP0003723 (Candelalide B)

3D SDF for NP0003723 (Candelalide B)

3D-SDF for NP0003723 (Candelalide B)

PDB for NP0003723 (Candelalide B)

3D PDB for NP0003723 (Candelalide B)

SMILES for NP0003723 (Candelalide B)

INCHI for NP0003723 (Candelalide B)

Structure for NP0003723 (Candelalide B)

3D Structure for NP0003723 (Candelalide B)