NP-MRD: Showing NP-Card for spirodysin (NP0029867)

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Record Information

Version

2.0

Created at

2021-06-19 21:22:52 UTC

Updated at

2021-06-29 23:57:30 UTC

NP-MRD ID

NP0029867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirodysin

Provided By

JEOL Database JEOL Logo

Description

spirodysin is found in Dysidea sp., Dysidea chlorea and Lamellodysidea herbacea. spirodysin was first documented in 2002 (PMID: 12449505). Based on a literature review a small amount of articles have been published on Spirodysin (PMID: 16872148) (PMID: 17457663).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123223D          

 44 46  0  0  0  0            999 V2000
    1.6797    5.9352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    4.6090   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    4.0628   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    4.1106   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.8564   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2801    2.9757   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.3896   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.6633   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6564   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.8509    0.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5937    1.3327    1.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.6125    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6640    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.3407    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.5082    1.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0356   -0.7068    0.7040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    0.5056    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021    0.2864   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.0051   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.9228   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    5.8062    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    6.6267   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    6.3539    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    2.6760   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5521   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0699    2.8854    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.2763    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.1870    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.1870    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6601    4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6802    4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -2.2220    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.2331    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.0976    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3315    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.3748   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.1645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.0074   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.9718   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.8575    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0172   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.8630   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  2  0  0  0  0
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  6  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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  5 24  1  6  0  0  0
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  7 25  1  0  0  0  0
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  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6797    5.9352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    4.6090   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    4.0628   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    4.1106   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.8564   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2801    2.9757   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.3896   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.6633   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6564   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.8509    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.3327    1.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.6125    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6640    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.3407    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.5082    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -0.7068    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.5056    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021    0.2864   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.0051   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.9228   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    5.8062    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    6.6267   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    6.3539    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    2.6760   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5521   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0699    2.8854    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.2763    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.1870    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.1870    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6601    4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6802    4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -2.2220    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.2331    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.0976    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3315    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.3748   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.1645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4473    0.7410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.9718   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.8575    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0172   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.8630   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0
  7  6  1  0
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 13 12  2  0
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  5  4  1  0
 16 17  1  0
 18 19  1  6
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 18 20  1  0
 11 17  1  0
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  9  5  1  0
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 13 15  1  0
  4  2  1  0
  9  8  1  6
  2  3  2  0
  2  1  1  0
  5 24  1  6
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  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652306192123223D          

 44 46  0  0  0  0            999 V2000
    1.6797    5.9352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    4.6090   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    4.0628   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    4.1106   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.8564   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2801    2.9757   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.3896   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.6633   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6564   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.8509    0.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5937    1.3327    1.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.6125    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6640    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.3407    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.5082    1.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0356   -0.7068    0.7040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    0.5056    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021    0.2864   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.0051   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.9228   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    5.8062    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    6.6267   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    6.3539    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5887    1.2763    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.1870    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.1870    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6601    4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6802    4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -2.2220    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.2331    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.0976    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3315    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.3748   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.1645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.0074   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.9718   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.8575    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0172   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.8630   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  6  0  0  0
 11 12  1  0  0  0  0
 18 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  1  0  0  0
  9  5  1  0  0  0  0
 17 38  1  6  0  0  0
 13 15  1  0  0  0  0
  4  2  1  0  0  0  0
  9  8  1  6  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  5 24  1  6  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 12 30  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2(C([H])([H])[C@@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3/t13-,14-,15+,17+/m1/s1

> <INCHI_KEY>
RKESVMAKJCXBAO-AIANPOQGSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.86870535031715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,3'aR,7'aS)-3',3',6'-trimethyl-1',3',3'a,4',5',7'a-hexahydro-2H-spiro[furan-3,2'-indene]-2-yl acetate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.2555679703333325

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.876955408431761

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.01679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,3'aR,7'aS)-3',3',6'-trimethyl-3'a,4',5',7'a-tetrahydro-1'H,2H-spiro[furan-3,2'-indene]-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6797    5.9352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    4.6090   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    4.0628   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    4.1106   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.8564   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2801    2.9757   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.3896   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.6633   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6564   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.8509    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.3327    1.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.6125    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6640    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.3407    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.5082    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -0.7068    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.5056    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021    0.2864   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.0051   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.9228   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    5.8062    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    6.6267   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    6.3539    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    2.6760   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5521   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    1.1185   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.8854    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.2763    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.1870    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.1870    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6601    4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6802    4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -2.2220    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.2331    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.0976    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3315    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.3748   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.1645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.0074   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.9718   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.8575    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0172   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.8630   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18  9  1  0
  9 10  1  0
 10 11  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
 13 12  2  0
 13 14  1  0
 15 16  1  0
  5  4  1  0
 16 17  1  0
 18 19  1  6
 11 12  1  0
 18 20  1  0
 11 17  1  0
 11 29  1  1
  9  5  1  0
 17 38  1  6
 13 15  1  0
  4  2  1  0
  9  8  1  6
  2  3  2  0
  2  1  1  0
  5 24  1  6
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 12 30  1  0
 10 27  1  0
 10 28  1  0
  7 25  1  0
  8 26  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.680   5.935   0.413  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.972   4.609  -0.219  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.065   4.063  -0.197  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.846   4.111  -0.787  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.993   2.856  -1.478  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.280   2.976  -2.744  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.938   2.390  -2.485  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.012   1.663  -1.377  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.329   1.656  -0.710  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.252   1.851   0.815  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.594   1.333   1.369  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.394   0.613   2.673  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.745  -0.664   2.897  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.478  -1.341   4.212  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.416  -1.508   1.849  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.036  -0.707   0.704  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.231   0.506   0.226  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.102   0.286  -0.831  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.695   0.005  -2.226  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.197  -0.923  -0.492  0.00  0.00           C+0
HETATM   21  H   UNK     0       0.964   5.806   1.229  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.289   6.627  -0.337  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.604   6.354   0.820  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.040   2.676  -1.734  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.693   2.552  -3.236  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.885   1.119  -1.048  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.070   2.885   1.123  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.589   1.276   1.228  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.249   2.187   1.580  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.923   1.187   3.468  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.418  -1.660   4.673  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.966  -0.680   4.920  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.846  -2.222   4.062  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.691  -2.233   1.465  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.216  -2.098   2.314  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.005  -0.332   1.062  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.272  -1.375  -0.132  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.972   1.165  -0.252  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.915  -0.007  -2.994  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.447   0.741  -2.523  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.192  -0.972  -2.252  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.246  -0.858   0.505  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.625  -1.017  -1.210  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.756  -1.863  -0.548  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4    9   24                                             
CONECT    6    7    5                                                       
CONECT    7    8    6   25                                                  
CONECT    8    7    9   26                                                  
CONECT    9   18   10    5    8                                             
CONECT   10    9   11   27   28                                             
CONECT   11   10   12   17   29                                             
CONECT   12   13   11   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   31   32   33                                             
CONECT   15   16   13   34   35                                             
CONECT   16   15   17   36   37                                             
CONECT   17   18   16   11   38                                             
CONECT   18   17    9   19   20                                             
CONECT   19   18   39   40   41                                             
CONECT   20   18   42   43   44                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    5                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
    1.6797    5.9352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    4.6090   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    4.0628   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    4.1106   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.8564   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2801    2.9757   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.3896   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.6633   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6564   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.8509    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.3327    1.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.6125    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6640    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.3407    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.5082    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -0.7068    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.5056    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021    0.2864   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.0051   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.9228   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    5.8062    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    6.6267   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    6.3539    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    2.6760   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5521   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    1.1185   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.8854    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.2763    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.1870    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.1870    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6601    4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6802    4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -2.2220    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.2331    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.0976    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3315    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.3748   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.1645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.0074   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.9718   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.8575    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0172   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.8630   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18  9  1  0
  9 10  1  0
 10 11  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
 13 12  2  0
 13 14  1  0
 15 16  1  0
  5  4  1  0
 16 17  1  0
 18 19  1  6
 11 12  1  0
 18 20  1  0
 11 17  1  0
 11 29  1  1
  9  5  1  0
 17 38  1  6
 13 15  1  0
  4  2  1  0
  9  8  1  6
  2  3  2  0
  2  1  1  0
  5 24  1  6
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 12 30  1  0
 10 27  1  0
 10 28  1  0
  7 25  1  0
  8 26  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₃

Average Mass

276.3760 Da

Monoisotopic Mass

276.17254 Da

IUPAC Name

(2S,3S,3'aR,7'aS)-3',3',6'-trimethyl-1',3',3'a,4',5',7'a-hexahydro-2H-spiro[furan-3,2'-indene]-2-yl acetate

Traditional Name

(2S,3S,3'aR,7'aS)-3',3',6'-trimethyl-3'a,4',5',7'a-tetrahydro-1'H,2H-spiro[furan-3,2'-indene]-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@]2(C([H])([H])[C@@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])O1

InChI Identifier

InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3/t13-,14-,15+,17+/m1/s1

InChI Key

RKESVMAKJCXBAO-AIANPOQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Dysidea sp.	JEOL database	Cameron, G. M., et al, Tetrahedron 56, 5247 (2000)
Lamellodysidea chlorea	-	KNApSAcK
Lamellodysidea herbacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.28	ALOGPS
logP	3.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.02 m³·mol⁻¹	ChemAxon
Polarizability	30.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10223383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21597173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda K, Kadekaru T, Siwu ER, Kita M, Uemura D: Haterumadysins A-D, sesquiterpenes from the Okinawan marine sponge Dysidea chlorea. J Nat Prod. 2006 Jul;69(7):1077-9. doi: 10.1021/np058130e. [PubMed:16872148 ]
Fahey SJ, Carroll AR: Natural products isolated from species of Halgerda bergh, 1880 (Mollusca: Nudibranchia) and their ecological and evolutionary implications. J Chem Ecol. 2007 Jun;33(6):1226-34. doi: 10.1007/s10886-007-9288-z. Epub 2007 Apr 25. [PubMed:17457663 ]
Fahey SJ, Garson MJ: Geographic variation of natural products of tropical nudibranch Asteronotus cespitosus. J Chem Ecol. 2002 Sep;28(9):1773-85. doi: 10.1023/a:1020509117545. [PubMed:12449505 ]
Cameron, G. M., et al. (2000). Cameron, G. M., et al, Tetrahedron 56, 5247 (2000). Tetrahedron.

Showing NP-Card for spirodysin (NP0029867)

MOL for NP0029867 (spirodysin)

3D MOL for NP0029867 (spirodysin)

3D SDF for NP0029867 (spirodysin)

3D-SDF for NP0029867 (spirodysin)

PDB for NP0029867 (spirodysin)

3D PDB for NP0029867 (spirodysin)

SMILES for NP0029867 (spirodysin)

INCHI for NP0029867 (spirodysin)

Structure for NP0029867 (spirodysin)

3D Structure for NP0029867 (spirodysin)