NP-MRD: Showing NP-Card for 15-deacetylcalonectrin (NP0021432)

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Record Information

Version

2.0

Created at

2021-01-06 06:40:49 UTC

Updated at

2021-07-15 17:36:20 UTC

NP-MRD ID

NP0021432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-deacetylcalonectrin

Provided By

NPAtlas

Description

(1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-10'-yl acetate belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. 15-deacetylcalonectrin is found in Calonectria, Calonectria nivalis and Microdochium nivale. 15-deacetylcalonectrin was first documented in 1972 (PMID: 4674788). Based on a literature review very few articles have been published on (1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-10'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

 46 49  0  0  0  0            999 V2000
    4.2230   -2.9442    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.8020    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.2369    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3516    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.2652    0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6247    0.8929    0.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5061    1.3493   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3966    2.8325   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.7723   -1.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1428   -2.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9437    1.4286   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6321   -1.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3010   -1.3723   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.8184    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7885   -1.5610    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -1.0933   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.9269    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.2606   -0.6253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7394    0.7913   -0.9520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7840    0.6388    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    1.1480    1.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6827    2.5063    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -3.5074    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -3.6644    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -2.6091    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.1085   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.7785    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.7054    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.2368   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    3.2171    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.1811   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.3960   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.0506   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.1800   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.9571    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.5644    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -1.2575    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.4765   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -2.5808    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.9231    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.1835   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    0.1562   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.8172   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.0042    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.5303    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.7494    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
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 12 34  1  6  0  0  0
 14 35  1  1  0  0  0
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 17 37  1  0  0  0  0
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 18 40  1  0  0  0  0
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 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.2230   -2.9442    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.8020    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.2369    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3516    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.2652    0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6247    0.8929    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.3493   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3966    2.8325   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.7723   -1.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1428   -2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.4286   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6321   -1.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3010   -1.3723   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7885   -1.5610    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1150    0.2606   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7840    0.6388    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    1.1480    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    2.5063    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -3.5074    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -3.6644    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -2.6091    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.1085   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.7785    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.7054    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.2368   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    3.2171    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.1811   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.3960   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.0506   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.1800   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.9571    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.5644    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -1.2575    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.4765   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3551    2.7494    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 46  1  0
M  END


  Mrv1652306242105153D          

 46 49  0  0  0  0            999 V2000
    4.2230   -2.9442    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.8020    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.2369    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3516    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.2652    0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6247    0.8929    0.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5061    1.3493   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3966    2.8325   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.7723   -1.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1428   -2.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9437    1.4286   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3010   -1.3723   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3868    1.1480    1.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6827    2.5063    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3219    1.7785    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3551    2.7494    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])C(=C([H])[C@@]1([H])O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]11OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1

> <INCHI_KEY>
DFPPNUOWRKIOKO-KWRZAIAESA-N

> <FORMULA>
C17H24O5

> <MOLECULAR_WEIGHT>
308.3695

> <EXACT_MASS>
308.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43406825652021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8548703419999987

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998075005717041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7996419924993647

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
78.74069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.2230   -2.9442    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.8020    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.2369    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3516    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.2652    0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6247    0.8929    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.3493   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3966    2.8325   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.7723   -1.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1428   -2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.4286   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6321   -1.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3010   -1.3723   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.8184    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7885   -1.5610    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -1.0933   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.9269    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.2606   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.7913   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.6388    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    1.1480    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    2.5063    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -3.5074    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -3.6644    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -2.6091    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.1085   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.7785    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.7054    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.2368   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    3.2171    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.1811   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.3960   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.0506   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.1800   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.9571    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.5644    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -1.2575    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.4765   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -2.5808    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.9231    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.1835   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    0.1562   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.8172   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.0042    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.5303    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.7494    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 12  5  1  0
 20 14  1  0
 20  7  1  0
  9 11  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  6
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  6
 14 35  1  1
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  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       4.223  -2.944   2.012  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.854  -1.802   1.137  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.783  -1.237   0.501  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.534  -1.352   1.007  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.303  -0.265   0.153  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.625   0.893   0.805  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.506   1.349  -0.137  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.397   2.833  -0.135  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.989   0.772  -1.447  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.693   1.143  -2.731  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.944   1.429  -2.193  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.374  -0.632  -1.002  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.301  -1.372  -0.605  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.486  -0.818   0.379  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.789  -1.561   0.419  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.931  -1.093  -0.017  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.187  -1.927   0.071  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.115   0.261  -0.625  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.739   0.791  -0.952  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.784   0.639   0.203  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.387   1.148   1.487  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.683   2.506   1.431  0.00  0.00           O+0
HETATM   23  H   UNK     0       5.046  -3.507   1.482  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.409  -3.664   2.142  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.688  -2.609   2.966  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.236   0.109  -0.326  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.322   1.779   0.879  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.272   0.705   1.818  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.285   3.237  -0.690  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.482   3.217   0.901  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.486   3.181  -0.665  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.622   0.396  -3.570  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.090   2.051  -2.968  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.938  -1.180  -1.754  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.039  -0.957   1.399  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.774  -2.564   0.845  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.082  -1.258   0.197  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.353  -2.477  -0.871  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.162  -2.581   0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.709   0.923   0.010  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.671   0.184  -1.599  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.367   0.156  -1.807  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.858   1.817  -1.307  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.682   1.004   2.315  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.276   0.530   1.709  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.355   2.749   0.776  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12   26                                             
CONECT    6    5    7   27   28                                             
CONECT    7    6    8    9   20                                             
CONECT    8    7   29   30   31                                             
CONECT    9    7   10   12   11                                             
CONECT   10    9   11   32   33                                             
CONECT   11   10    9                                                       
CONECT   12    9   13    5   34                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   20   35                                             
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   37   38   39                                             
CONECT   18   16   19   40   41                                             
CONECT   19   18   20   42   43                                             
CONECT   20   19   21   14    7                                             
CONECT   21   20   22   44   45                                             
CONECT   22   21   46                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    4.2230   -2.9442    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.8020    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.2369    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3516    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.2652    0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6247    0.8929    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.3493   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3966    2.8325   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.7723   -1.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1428   -2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.4286   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6321   -1.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3010   -1.3723   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.8184    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7885   -1.5610    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -1.0933   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.9269    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.2606   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.7913   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.6388    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    1.1480    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    2.5063    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -3.5074    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -3.6644    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -2.6091    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.1085   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.7785    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.7054    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.2368   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    3.2171    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.1811   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.3960   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.0506   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.1800   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.9571    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.5644    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -1.2575    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.4765   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -2.5808    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.9231    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.1835   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    0.1562   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.8172   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.0042    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.5303    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.7494    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 12  5  1  0
 20 14  1  0
 20  7  1  0
  9 11  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  6
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  6
 14 35  1  1
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2S,2'r,7'r,9'r,10'r)-2'-(Hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-10'-yl acetic acid	Generator
(1'r,2S,2'r,7'r,9'r,10'r)-2'-(Hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₅

Average Mass

308.3695 Da

Monoisotopic Mass

308.16237 Da

IUPAC Name

(1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

Traditional Name

(1'R,2S,2'R,7'R,9'R,10'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@]21CO

InChI Identifier

InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1

InChI Key

DFPPNUOWRKIOKO-KWRZAIAESA-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
Calonectria	NPAtlas	4674788
Calonectria nivalis	Fungi	KNApSAcK
Microdochium nivale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	1.05	ALOGPS
logP	0.85	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.74 m³·mol⁻¹	ChemAxon
Polarizability	32.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003080

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25057665

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

Not Available

Good Scents ID

Not Available

References

General References

Gardner D, Glen AT, Turner WB: Calonectrin and 15-deacetylcalonectrin, new trichothecanes from Calonectria nivalis. J Chem Soc Perkin 1. 1972;20:2576-8. doi: 10.1039/p19720002576. [PubMed:4674788 ]

Showing NP-Card for 15-deacetylcalonectrin (NP0021432)

MOL for NP0021432 (15-deacetylcalonectrin)

3D MOL for NP0021432 (15-deacetylcalonectrin)

3D SDF for NP0021432 (15-deacetylcalonectrin)

3D-SDF for NP0021432 (15-deacetylcalonectrin)

PDB for NP0021432 (15-deacetylcalonectrin)

3D PDB for NP0021432 (15-deacetylcalonectrin)

SMILES for NP0021432 (15-deacetylcalonectrin)

INCHI for NP0021432 (15-deacetylcalonectrin)

Structure for NP0021432 (15-deacetylcalonectrin)

3D Structure for NP0021432 (15-deacetylcalonectrin)