NP-MRD: Showing NP-Card for Candelalide C (NP0003724)

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Record Information

Version

1.0

Created at

2020-12-09 00:53:45 UTC

Updated at

2021-07-15 16:47:12 UTC

NP-MRD ID

NP0003724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Candelalide C

Provided By

NPAtlas

Description

Candelalide C belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Candelalide C 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 C 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 C (PMID: 19191240).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 75 78  0  0  0  0            999 V2000
    0.7576   -1.0203   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.9688   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.1447    0.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6423   -1.4588    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797   -0.1331    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4194    0.3369    1.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841    0.5833    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.8168    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7154   -0.2579    0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5479    0.6102   -0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1569    0.0041   -4.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
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 32 23  1  0  0  0  0
 19  5  1  0  0  0  0
 16  6  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
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  5 40  1  6  0  0  0
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 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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    0.7854   -0.9688   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1569    0.0041   -4.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  1
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 11 12  1  0
 11 13  1  0
 11 14  1  1
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 21  2  1  0
 32 23  1  0
 19  5  1  0
 16  6  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END


  Mrv1652306242117493D          

 75 78  0  0  0  0            999 V2000
    0.7576   -1.0203   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.9688   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.1447    0.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6423   -1.4588    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797   -0.1331    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4194    0.3369    1.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841    0.5833    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.8168    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7154   -0.2579    0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5479    0.6102   -0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0379   -0.1229   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2329   -1.3410   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.8130   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575   -0.5365   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.0574   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.5051    0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556    2.5265    0.4006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4030    2.0112   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0165    0.9129    0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3703    1.3797    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.1428    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3186    1.0308   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6456    0.4515   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.0506    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.0881    1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0797    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -0.4224    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -0.5501   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -1.0879   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.1691   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -0.3186   -3.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3277   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.6522   -2.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.9463   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.2930   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.6789   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -2.7337    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.3704    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.0877    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.3146   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.5703    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.5617    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.2702    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.4486    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.4948    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.1221    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301    0.2724    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.5283   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -1.6213   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -1.1882   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -2.2399   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    0.4465   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.7481   -3.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    1.8287   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.2321   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    2.0276    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.9145    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.4201   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.8822    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.6609   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.3498    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.4494    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.7187    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3819    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.6860   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.7736    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.9665    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.3822    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.9100    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -0.2073   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -1.8077   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -1.5429   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -1.3913   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.2736   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    0.0041   -4.0228 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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 10 15  1  0  0  0  0
 15 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  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21  2  1  0  0  0  0
 32 23  1  0  0  0  0
 19  5  1  0  0  0  0
 16  6  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[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/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3/t20-,21-,22-,23-,27-,28+/m1/s1

> <INCHI_KEY>
JFVQSDWMRIDOHK-RFHSWFGCSA-N

> <FORMULA>
C28H42O5

> <MOLECULAR_WEIGHT>
458.639

> <EXACT_MASS>
458.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.46353349596491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(3R,4aR,6aR,7R,10aR,10bS)-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>
4.88

> <JCHEM_LOGP>
5.15540293266667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.326116961679649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935564409613194

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
140.72740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R,4aR,6aR,7R,10aR,10bS)-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

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.7576   -1.0203   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.9688   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.1447    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.4588    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.1331    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4194    0.3369    1.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841    0.5833    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.8168    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -0.2579    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    0.6102   -0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0379   -0.1229   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2329   -1.3410   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.8130   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575   -0.5365   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.0574   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.5051    0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556    2.5265    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    2.0112   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.9129    0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3703    1.3797    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.1428    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3186    1.0308   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.4515   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.0506    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.0881    1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0797    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -0.4224    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -0.5501   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -1.0879   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.1691   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -0.3186   -3.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3277   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.6522   -2.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.9463   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.2930   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.6789   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -2.7337    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.3704    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.0877    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.3146   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.5703    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.5617    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.2702    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.4486    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.4948    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.1221    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301    0.2724    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.5283   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -1.6213   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -1.1882   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -2.2399   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    0.4465   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.7481   -3.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    1.8287   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.2321   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    2.0276    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.9145    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.4201   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.8822    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.6609   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.3498    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.4494    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.7187    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3819    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.6860   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.7736    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.9665    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.3822    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.9100    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -0.2073   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -1.8077   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -1.5429   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -1.3913   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.2736   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    0.0041   -4.0228 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  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 21  2  1  0
 32 23  1  0
 19  5  1  0
 16  6  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.758  -1.020  -1.783  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.785  -0.969  -0.477  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.239  -2.145   0.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.642  -1.459   1.416  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.080  -0.133   0.856  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.419   0.337   1.274  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.584   0.583   2.749  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.384  -0.817   0.942  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.715  -0.258   0.541  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.548   0.610  -0.664  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.038  -0.123  -1.884  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.233  -1.341  -2.225  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.137   0.813  -3.087  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.357  -0.537  -1.640  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.234   1.057  -0.813  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.834   1.505   0.444  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.756   2.527   0.401  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.403   2.011  -0.022  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.017   0.913   0.910  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.370   1.380   2.275  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.254   0.143   0.361  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.319   1.031  -0.088  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.646   0.452  -0.360  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.534   0.051   0.616  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.276   0.088   1.976  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.882  -1.080   2.642  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.753  -0.422   0.332  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.216  -0.550  -0.875  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.592  -1.088  -1.127  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.384  -0.169  -1.895  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.922  -0.319  -3.287  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.115   0.328  -1.673  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.436   0.652  -2.675  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.328  -1.946  -2.231  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.067  -0.293  -2.489  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.464  -2.679  -0.315  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.040  -2.734   0.776  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.006  -1.370   2.311  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.503  -2.088   1.677  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.190  -0.315  -0.263  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.258   1.570   3.076  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.701   0.562   2.937  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.191  -0.270   3.319  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.548  -1.449   1.847  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.954  -1.495   0.175  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.389  -1.122   0.358  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.130   0.272   1.419  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.196   1.528  -0.585  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.517  -1.621  -3.282  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.147  -1.188  -2.196  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.523  -2.240  -1.624  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.945   0.447  -3.787  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.197   0.748  -3.634  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.447   1.829  -2.804  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.910   0.232  -1.346  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.739   2.028   0.871  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.623   2.914   1.443  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.017   3.420  -0.207  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.292   2.882   0.020  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.418   1.661  -1.064  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.487   1.350   2.453  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.100   2.449   2.467  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.021   0.719   3.101  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.671  -0.382   1.296  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.030   1.686  -0.961  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.511   1.774   0.752  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.953  -0.967   3.236  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.740  -1.382   3.294  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.743  -1.910   1.921  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.232  -0.207  -1.328  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.594  -1.808  -1.968  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.933  -1.543  -0.175  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.166  -1.391  -3.405  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.853   0.274  -3.328  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.157   0.004  -4.023  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   19   40                                             
CONECT    6    5    7    8   16                                             
CONECT    7    6   41   42   43                                             
CONECT    8    6    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   15   48                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11   49   50   51                                             
CONECT   13   11   52   53   54                                             
CONECT   14   11   55                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17    6   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   21    5                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22    2   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   32                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   67   68   69                                             
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   32                                                  
CONECT   31   30   73   74   75                                             
CONECT   32   30   33   23                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    0.7576   -1.0203   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.9688   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.1447    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.4588    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.1331    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4194    0.3369    1.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841    0.5833    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.8168    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -0.2579    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    0.6102   -0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0379   -0.1229   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2329   -1.3410   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.8130   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575   -0.5365   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.0574   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.5051    0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556    2.5265    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    2.0112   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.9129    0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3703    1.3797    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.1428    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3186    1.0308   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.4515   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.0506    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.0881    1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.0797    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -0.4224    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -0.5501   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -1.0879   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.1691   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -0.3186   -3.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3277   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.6522   -2.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.9463   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.2930   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.6789   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -2.7337    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.3704    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.0877    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.3146   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.5703    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.5617    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.2702    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.4486    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.4948    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.1221    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301    0.2724    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.5283   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -1.6213   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -1.1882   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -2.2399   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    0.4465   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.7481   -3.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    1.8287   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.2321   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    2.0276    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.9145    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.4201   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.8822    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.6609   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.3498    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.4494    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.7187    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3819    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.6860   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.7736    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.9665    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.3822    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.9100    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -0.2073   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -1.8077   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -1.5429   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -1.3913   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.2736   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    0.0041   -4.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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 31 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₅

Average Mass

458.6390 Da

Monoisotopic Mass

458.30322 Da

IUPAC Name

3-{[(3R,4aR,6aR,7R,10aR,10bS)-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-{[(3R,4aR,6aR,7R,10aR,10bS)-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@]4(C)CC[C@@H](O[C@@H]4CC[C@]23C)C(C)(C)O)C(=O)C(C)=C(C)O1

InChI Identifier

InChI=1S/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3/t20-,21-,22-,23-,27-,28+/m1/s1

InChI Key

JFVQSDWMRIDOHK-RFHSWFGCSA-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

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Alkyl aryl ether
Pyranone
Oxane
Pyran
Heteroaromatic compound
Vinylogous ester
Tertiary alcohol
Cyclic ketone
Oxacycle
Ether
Dialkyl ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:65573 )
organic heterotricyclic compound (CHEBI:65573 )
pyranone (CHEBI:65573 )
cyclic ether (CHEBI:65573 )
diterpenoid (CHEBI:65573 )

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	4.88	ALOGPS
logP	5.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.73 m³·mol⁻¹	ChemAxon
Polarizability	52.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015766

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8799134

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

65573

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 C (NP0003724)

MOL for NP0003724 (Candelalide C)

3D MOL for NP0003724 (Candelalide C)

3D SDF for NP0003724 (Candelalide C)

3D-SDF for NP0003724 (Candelalide C)

PDB for NP0003724 (Candelalide C)

3D PDB for NP0003724 (Candelalide C)

SMILES for NP0003724 (Candelalide C)

INCHI for NP0003724 (Candelalide C)

Structure for NP0003724 (Candelalide C)

3D Structure for NP0003724 (Candelalide C)