NP-MRD: Showing NP-Card for jaborosalactone 26 (NP0032162)

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Record Information

Version

1.0

Created at

2021-06-19 23:02:32 UTC

Updated at

2021-06-30 00:01:11 UTC

NP-MRD ID

NP0032162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jaborosalactone 26

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1094863 belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. jaborosalactone 26 is found in Jaborosa rotacea. It was first documented in 2006 (Nicotra, V. E., et al.). Based on a literature review very few articles have been published on CHEMBL1094863.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101023D          

 71 77  0  0  0  0            999 V2000
    4.9859   -0.5983   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2099   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -2.5106   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6200   -2.0773   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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  1 38  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 12 44  1  0
 31 64  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
M  END


  Mrv1652306202101023D          

 71 77  0  0  0  0            999 V2000
    4.9859   -0.5983   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2099   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -2.5106   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.5859   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.0001   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -4.1994   -2.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0773   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.7249   -2.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0556   -0.2410   -2.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0010   -0.5967   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.9842   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4845   -2.3694   -1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.7588    0.7178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9143    0.7340    1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    1.5417    0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7405    3.0376    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1503    3.3167    1.8753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379    2.5256    2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.2974    2.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9735    2.7655    4.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7743    2.3753    5.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.4400    4.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6767    3.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1603    3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.9052    2.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3874   -0.1626    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.3054   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    2.0258   -2.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4613    1.1826   -3.6791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0606   -3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0383   -1.1972   -3.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.1702   -3.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3759    0.0045   -4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.1770   -1.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6992   -0.7720   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    0.0050   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504   -1.3353    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.0536    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -4.2001    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -3.1922    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -4.2362   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.1611   -2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    0.7482   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.8512   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.2731    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -1.2791    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.1545    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.1973    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    3.4356    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    3.5888   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    4.3727    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    3.8593    4.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    2.3763    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.8913    6.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    1.1789    5.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -0.1725    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.0280    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.1682    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    1.6587   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    3.0545   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    2.0692   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.8875   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.7832   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.9879   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.2126   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.0376   -4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.5967   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.3497   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2196   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.7746   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.8097   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
  7  5  1  0  0  0  0
 22 23  1  0  0  0  0
 21 20  1  0  0  0  0
 11 10  1  0  0  0  0
 30 32  1  0  0  0  0
 32  8  1  0  0  0  0
  8 10  1  1  0  0  0
 34 27  1  0  0  0  0
 20 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 19  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  2  0  0  0  0
 22 21  2  0  0  0  0
  3  4  1  0  0  0  0
 25 14  1  0  0  0  0
  2  1  1  0  0  0  0
 19 17  1  0  0  0  0
  5  6  2  0  0  0  0
 17 16  1  0  0  0  0
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 16 15  1  0  0  0  0
 19 18  1  1  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  6  0  0  0
 30 31  1  6  0  0  0
  8  7  1  0  0  0  0
 34 35  1  6  0  0  0
  8  9  1  0  0  0  0
 32 33  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 22 55  1  0  0  0  0
 21 54  1  0  0  0  0
 20 52  1  0  0  0  0
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 17 51  1  1  0  0  0
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 14 47  1  1  0  0  0
 15 48  1  6  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 32 65  1  1  0  0  0
 27 59  1  1  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
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  1 38  1  0  0  0  0
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 12 44  1  0  0  0  0
 31 64  1  0  0  0  0
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 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])O[C@]55C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](O[H])(O[C@@]4(OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@]23C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O7/c1-14-12-27(34-22(30)15(14)2)16(3)25(31)10-8-18-17-11-21-26(33-21)9-6-7-20(29)23(26,4)19(17)13-28(32,35-27)24(18,25)5/h6-7,16-19,21,31-32H,8-13H2,1-5H3/t16-,17-,18-,19-,21+,23-,24-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
DXIYHLOCLKPYLY-DUCPVMFESA-N

> <FORMULA>
C28H36O7

> <MOLECULAR_WEIGHT>
484.589

> <EXACT_MASS>
484.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.23582935147657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6S,11R,12S,14S,16S,17S,18R,21S)-14,18-dihydroxy-4',5',11,17,21-pentamethyl-3',6'-dihydro-5,15-dioxaspiro[hexacyclo[12.6.1.0^{2,12}.0^{4,6}.0^{6,11}.0^{18,21}]henicosane-16,2'-pyra]-8-ene-6',10-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.8632915609999987

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.878397787358153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.503416829805609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2980566131072546

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
126.59579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6S,11R,12S,14S,16S,17S,18R,21S)-14,18-dihydroxy-4',5',11,17,21-pentamethyl-3'H-5,15-dioxaspiro[hexacyclo[12.6.1.0^{2,12}.0^{4,6}.0^{6,11}.0^{18,21}]henicosane-16,2'-pyra]-8-ene-6',10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
    4.9859   -0.5983   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2099   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -2.5106   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.5859   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.0001   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -4.1994   -2.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0773   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.7249   -2.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0556   -0.2410   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.5967   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.9842   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4845   -2.3694   -1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.7588    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    0.7340    1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    1.5417    0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7405    3.0376    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    3.3167    1.8753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379    2.5256    2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.2974    2.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7743    2.3753    5.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.4400    4.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6767    3.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1603    3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2301    1.3054   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8441    0.1702   -3.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3759    0.0045   -4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.1770   -1.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6992   -0.7720   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    0.0050   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504   -1.3353    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7431   -4.2362   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.1611   -2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    0.7482   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.8512   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.2731    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -1.2791    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.1545    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.1973    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    3.4356    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8667    2.3763    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7567    0.0280    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.1682    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    1.6587   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    3.0545   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    2.0692   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.8875   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.7832   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.9879   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.2126   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.0376   -4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.5967   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.3497   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2196   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.7746   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.8097   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 15 27  1  0
 11 13  1  0
 11 34  1  0
  7  5  1  0
 22 23  1  0
 21 20  1  0
 11 10  1  0
 30 32  1  0
 32  8  1  0
  8 10  1  1
 34 27  1  0
 20 19  1  0
 25 23  1  0
 25 19  1  0
  5  3  1  0
  3  2  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 34  1  0
  2  9  1  0
 23 24  2  0
 22 21  2  0
  3  4  1  0
 25 14  1  0
  2  1  1  0
 19 17  1  0
  5  6  2  0
 17 16  1  0
 25 26  1  1
 16 15  1  0
 19 18  1  1
 17 18  1  0
 14 15  1  0
 11 12  1  6
 30 31  1  6
  8  7  1  0
 34 35  1  6
  8  9  1  0
 32 33  1  0
  9 42  1  0
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 22 55  1  0
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 26 56  1  0
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 12 44  1  0
 31 64  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.986  -0.598  -0.406  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.844  -1.210  -1.165  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.487  -2.511  -1.141  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.126  -3.586  -0.311  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.394  -3.000  -2.033  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.228  -4.199  -2.228  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.620  -2.077  -2.650  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.598  -0.725  -2.171  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.056  -0.241  -2.014  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.001  -0.597  -0.867  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.359  -0.984  -0.752  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.485  -2.369  -1.036  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.797  -0.759   0.718  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.914   0.734   1.165  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.780   1.542   0.146  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.740   3.038   0.478  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.150   3.317   1.875  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.238   2.526   2.344  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.952   2.297   2.975  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.974   2.765   4.411  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.774   2.375   5.206  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.094   1.440   4.814  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.093   0.677   3.556  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.769  -0.160   3.285  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.360   0.905   2.685  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.387  -0.163   3.122  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.230   1.305  -1.267  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.869   2.026  -2.452  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.461   1.183  -3.679  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.696  -0.061  -3.133  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.038  -1.197  -3.920  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.844   0.170  -3.193  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.376   0.005  -4.631  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.256  -0.177  -1.695  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.699  -0.772  -1.716  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.603   0.005  -1.081  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.650  -1.335   0.050  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.605   0.054   0.387  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.360  -4.200   0.176  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.754  -3.192   0.492  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.743  -4.236  -0.939  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.574  -0.161  -2.974  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.057   0.748  -1.538  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.112  -2.851  -0.278  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.751  -1.273   0.875  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.080  -1.279   1.363  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.101   1.155   1.091  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.819   1.197   0.203  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.730   3.436   0.325  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.405   3.589  -0.198  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.147   4.373   2.112  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.053   3.859   4.439  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.867   2.376   4.915  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.612   2.891   6.149  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.965   1.179   5.406  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.258  -0.173   2.458  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.757   0.028   4.137  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.953  -1.168   3.141  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.189   1.659  -1.231  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.505   3.054  -2.543  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.960   2.069  -2.361  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.353   0.888  -4.245  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.851   1.783  -4.362  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.691  -1.988  -3.456  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.036   1.213  -2.906  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.343  -1.038  -4.965  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.792   0.597  -5.342  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.410   0.350  -4.715  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.373  -0.220  -2.377  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.166  -0.775  -0.728  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.700  -1.810  -2.068  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    9    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   39   40   41                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   32   10    7    9                                             
CONECT    9    2    8   42   43                                             
CONECT   10   11    8                                                       
CONECT   11   13   34   10   12                                             
CONECT   12   11   44                                                       
CONECT   13   14   11   45   46                                             
CONECT   14   13   25   15   47                                             
CONECT   15   27   16   14   48                                             
CONECT   16   17   15   49   50                                             
CONECT   17   19   16   18   51                                             
CONECT   18   19   17                                                       
CONECT   19   20   25   17   18                                             
CONECT   20   21   19   52   53                                             
CONECT   21   20   22   54                                                  
CONECT   22   23   21   55                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   19   14   26                                             
CONECT   26   25   56   57   58                                             
CONECT   27   15   34   28   59                                             
CONECT   28   27   29   60   61                                             
CONECT   29   28   30   62   63                                             
CONECT   30   32   29   34   31                                             
CONECT   31   30   64                                                       
CONECT   32   30    8   33   65                                             
CONECT   33   32   66   67   68                                             
CONECT   34   11   27   30   35                                             
CONECT   35   34   69   70   71                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

RDKit          3D

71 77  0  0  0  0  0  0  0  0999 V2000
    4.9859   -0.5983   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2099   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -2.5106   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.5859   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.0001   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -4.1994   -2.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0773   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.7249   -2.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0556   -0.2410   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.5967   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.9842   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4845   -2.3694   -1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.7588    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    0.7340    1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    1.5417    0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7405    3.0376    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    3.3167    1.8753 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9522    2.2974    2.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9735    2.7655    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.3753    5.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.4400    4.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6767    3.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1603    3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3874   -0.1626    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.3054   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    2.0258   -2.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    1.1826   -3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0606   -3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0383   -1.1972   -3.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.1702   -3.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3759    0.0045   -4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.1770   -1.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6992   -0.7720   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    0.0050   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504   -1.3353    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.0536    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -4.2001    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -3.1922    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -4.2362   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.1611   -2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    0.7482   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.8512   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.2731    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -1.2791    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.1545    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.1973    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    3.4356    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    3.5888   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    4.3727    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9649    1.1789    5.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7567    0.0280    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9598    2.0692   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.8875   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.7832   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.9879   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.2126   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.0376   -4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.5967   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.3497   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2196   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.7746   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.8097   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 15 27  1  0
 11 13  1  0
 11 34  1  0
  7  5  1  0
 22 23  1  0
 21 20  1  0
 11 10  1  0
 30 32  1  0
 32  8  1  0
  8 10  1  1
 34 27  1  0
 20 19  1  0
 25 23  1  0
 25 19  1  0
  5  3  1  0
  3  2  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 34  1  0
  2  9  1  0
 23 24  2  0
 22 21  2  0
  3  4  1  0
 25 14  1  0
  2  1  1  0
 19 17  1  0
  5  6  2  0
 17 16  1  0
 25 26  1  1
 16 15  1  0
 19 18  1  1
 17 18  1  0
 14 15  1  0
 11 12  1  6
 30 31  1  6
  8  7  1  0
 34 35  1  6
  8  9  1  0
 32 33  1  0
  9 42  1  0
  9 43  1  0
 22 55  1  0
 21 54  1  0
 20 52  1  0
 20 53  1  0
 17 51  1  1
 16 49  1  0
 16 50  1  0
 14 47  1  1
 15 48  1  6
 13 45  1  0
 13 46  1  0
 32 65  1  1
 27 59  1  1
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 12 44  1  0
 31 64  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₇

Average Mass

484.5890 Da

Monoisotopic Mass

484.24610 Da

IUPAC Name

(1S,2S,4R,6S,11R,12S,14S,16S,17S,18R,21S)-14,18-dihydroxy-4',5',11,17,21-pentamethyl-3',6'-dihydro-5,15-dioxaspiro[hexacyclo[12.6.1.0^{2,12}.0^{4,6}.0^{6,11}.0^{18,21}]henicosane-16,2'-pyra]-8-ene-6',10-dione

Traditional Name

(1S,2S,4R,6S,11R,12S,14S,16S,17S,18R,21S)-14,18-dihydroxy-4',5',11,17,21-pentamethyl-3'H-5,15-dioxaspiro[hexacyclo[12.6.1.0^{2,12}.0^{4,6}.0^{6,11}.0^{18,21}]henicosane-16,2'-pyra]-8-ene-6',10-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])O[C@]55C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](O[H])(O[C@@]4(OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@]23C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O7/c1-14-12-27(34-22(30)15(14)2)16(3)25(31)10-8-18-17-11-21-26(33-21)9-6-7-20(29)23(26,4)19(17)13-28(32,35-27)24(18,25)5/h6-7,16-19,21,31-32H,8-13H2,1-5H3/t16-,17-,18-,19-,21+,23-,24-,25+,26+,27+,28-/m0/s1

InChI Key

DXIYHLOCLKPYLY-DUCPVMFESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jaborosa rotacea	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 69, 783 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Naphthopyran
Naphthalene
Dihydropyranone
Ketal
Oxepane
Cyclohexenone
Oxane
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Acetal
Oxirane
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
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	2.2	ALOGPS
logP	3.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.6 m³·mol⁻¹	ChemAxon
Polarizability	51.24 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24675976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46888758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nicotra, V. E., et al. (2006). Nicotra, V. E., et al, J. Nat. Prod. 69, 783 (2006) . J. Nat. Prod..

Showing NP-Card for jaborosalactone 26 (NP0032162)

MOL for NP0032162 (jaborosalactone 26)

3D MOL for NP0032162 (jaborosalactone 26)

3D SDF for NP0032162 (jaborosalactone 26)

3D-SDF for NP0032162 (jaborosalactone 26)

PDB for NP0032162 (jaborosalactone 26)

3D PDB for NP0032162 (jaborosalactone 26)

SMILES for NP0032162 (jaborosalactone 26)

INCHI for NP0032162 (jaborosalactone 26)

Structure for NP0032162 (jaborosalactone 26)

3D Structure for NP0032162 (jaborosalactone 26)