NP-MRD: Showing NP-Card for Melleolide N (NP0014228)

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Record Information

Version

2.0

Created at

2021-01-05 23:27:34 UTC

Updated at

2021-07-15 17:16:43 UTC

NP-MRD ID

NP0014228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melleolide N

Provided By

NPAtlas

Description

Melleolide N is found in Armillaria mellea. Based on a literature review very few articles have been published on [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242119543D          

 59 62  0  0  0  0            999 V2000
    4.2456   -1.8334    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.9197    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.5982    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2409    1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2508   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276    0.5496   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.7800   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.4475   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    1.0046   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.4018   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7704   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5572    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3074   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.5892   -1.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5537   -0.1433   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.1502   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -0.9418    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4469   -1.8591    0.7222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2199   -1.2168   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1586   -2.1161   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -0.9094   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.1359   -0.6692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8707    0.4044    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8775    1.4878    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3887    2.8783    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.3265    1.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0951    2.0008    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304    1.8143    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.2661   -0.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652    1.9972   -1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -2.7793    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -2.1531    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3778    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    1.1602   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    1.4385   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.9733   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.6871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.1197   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.1827   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0508    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7991    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.8886    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.5697   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -2.7496   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -2.8427   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    0.1259    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -1.5895    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.8637   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8777   -0.0232   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.6182    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    3.4740   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    3.4627    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3518    0.2779    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.9304    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1023    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.7071    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.8830   -1.6450 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 10  2  1  0  0  0  0
 29 15  1  0  0  0  0
 23 17  1  0  0  0  0
 29 24  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 39  1  0  0  0  0
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 27 57  1  1  0  0  0
 28 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.2456   -1.8334    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.9197    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.5982    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2409    1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2508   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276    0.5496   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.7800   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.4475   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    1.0046   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.4018   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7704   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5572    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3074   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.5892   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.1433   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9357    0.9733   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306242119543D          

 59 62  0  0  0  0            999 V2000
    4.2456   -1.8334    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.9197    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1615   -1.2409    1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2508   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8525    1.0046   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6019   -0.7704   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3887    2.8783    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0951    2.0008    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304    1.8143    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.2661   -0.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652    1.9972   -1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -2.7793    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -2.1531    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3778    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    1.1602   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    1.4385   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.9733   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.6871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.1197   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.1827   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0508    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7991    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.8886    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.5697   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -2.7496   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -2.8427   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    0.1259    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -1.5895    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.8637   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    0.8985   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -0.0232   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.6182    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    3.4740   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    3.4627    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    2.8354    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2779    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.9304    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1023    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.7071    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.8830   -1.6450 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 10  2  1  0  0  0  0
 29 15  1  0  0  0  0
 23 17  1  0  0  0  0
 29 24  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  1  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)OC([H])([H])C2=C([H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23O[H])C(=C1Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1

> <INCHI_KEY>
LRJNLSGTPANDCI-PPUVGZBRSA-N

> <FORMULA>
C23H29ClO6

> <MOLECULAR_WEIGHT>
436.93

> <EXACT_MASS>
436.1652664

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89969959740487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.397726388666666

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.026795603615277

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.210445974255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2222147534429872

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
113.83449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.2456   -1.8334    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.9197    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1615   -1.2409    1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2508   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276    0.5496   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.7800   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.4475   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    1.0046   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.4018   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7704   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5572    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3074   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.5892   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.1433   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.1502   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -0.9418    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4469   -1.8591    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -1.2168   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1586   -2.1161   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -0.9094   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.1359   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.4044    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8775    1.4878    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3887    2.8783    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.3265    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.0008    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304    1.8143    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.2661   -0.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652    1.9972   -1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -2.7793    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -2.1531    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3778    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    1.1602   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    1.4385   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.9733   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.6871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.1197   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.1827   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0508    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7991    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.8886    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.5697   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -2.7496   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -2.8427   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    0.1259    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -1.5895    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.8637   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    0.8985   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -0.0232   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.6182    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    3.4740   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    3.4627    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    2.8354    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2779    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.9304    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1023    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.7071    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.8830   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 10  2  1  0
 29 15  1  0
 23 17  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  1
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  1
 28 58  1  0
 30 59  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       4.246  -1.833   1.387  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.796  -0.920   0.370  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.141  -0.598   0.456  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       7.162  -1.241   1.712  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       6.671   0.251  -0.482  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.028   0.550  -0.363  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.922   0.780  -1.482  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.558   0.448  -1.560  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.853   1.005  -2.580  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.992  -0.402  -0.635  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.602  -0.770  -0.674  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.084  -1.557   0.185  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.739  -0.307  -1.628  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.404  -0.589  -1.763  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.554  -0.143  -0.737  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.226  -1.150  -0.119  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.233  -0.942   0.936  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.447  -1.859   0.722  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.220  -1.217  -0.395  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.159  -2.116  -1.597  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.648  -0.909  -0.001  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.550   0.136  -0.669  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.871   0.404   0.653  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.878   1.488   0.602  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.389   2.878   0.650  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.687   1.327   1.568  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.095   2.001   0.423  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.430   1.814   0.412  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.815   1.266  -0.500  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.165   1.997  -1.659  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.853  -2.779   0.964  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.062  -2.153   2.112  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.453  -1.378   2.008  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.451   1.160  -1.021  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.333   1.438  -2.210  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.936   0.973  -2.891  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.310  -1.687  -1.989  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.072  -0.120  -2.745  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.036  -2.183  -0.391  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.861  -1.051   1.969  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.054  -1.799   1.649  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.120  -2.889   0.482  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.187  -1.570  -2.553  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.093  -2.750  -1.577  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.319  -2.843  -1.540  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.718   0.126   0.444  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.049  -1.589   0.749  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.244  -0.864  -0.938  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.320   0.899  -0.907  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.878  -0.023  -1.511  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.642   0.618   1.401  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.219   3.474  -0.262  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.960   3.463   1.501  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.493   2.835   0.851  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.352   0.278   1.675  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.752   1.930   2.471  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.214   3.102   0.393  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.892   2.707   0.341  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.732   2.883  -1.645  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   34                                                       
CONECT    7    5    8   35                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   36                                                       
CONECT   10    8   11    2                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   37   38                                             
CONECT   15   14   16   29                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   23   40                                             
CONECT   18   17   19   41   42                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   43   44   45                                             
CONECT   21   19   46   47   48                                             
CONECT   22   19   23   49   50                                             
CONECT   23   22   24   17   51                                             
CONECT   24   23   25   26   29                                             
CONECT   25   24   52   53   54                                             
CONECT   26   24   27   55   56                                             
CONECT   27   26   28   29   57                                             
CONECT   28   27   58                                                       
CONECT   29   27   30   15   24                                             
CONECT   30   29   59                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    4.2456   -1.8334    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.9197    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.5982    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2409    1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2508   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276    0.5496   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.7800   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.4475   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    1.0046   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.4018   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7704   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5572    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3074   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.5892   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.1433   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.1502   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -0.9418    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4469   -1.8591    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -1.2168   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1586   -2.1161   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -0.9094   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.1359   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.4044    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8775    1.4878    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3887    2.8783    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.3265    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.0008    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304    1.8143    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.2661   -0.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652    1.9972   -1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -2.7793    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -2.1531    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3778    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    1.1602   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    1.4385   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.9733   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.6871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.1197   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.1827   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0508    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7991    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.8886    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.5697   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -2.7496   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -2.8427   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    0.1259    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -1.5895    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.8637   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    0.8985   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -0.0232   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.6182    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    3.4740   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    3.4627    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    2.8354    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2779    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.9304    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1023    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.7071    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.8830   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 10  2  1  0
 29 15  1  0
 23 17  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  1
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  1
 28 58  1  0
 30 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R,2AS,4as,7as,7BR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₂₉ClO₆

Average Mass

436.9300 Da

Monoisotopic Mass

436.16527 Da

IUPAC Name

[(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

Traditional Name

[(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=C(C(=O)OCC2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)C(O)=CC(O)=C1Cl

InChI Identifier

InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1

InChI Key

LRJNLSGTPANDCI-PPUVGZBRSA-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
Armillaria mellea	NPAtlas	26035099

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	4.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.83 m³·mol⁻¹	ChemAxon
Polarizability	45.9 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

NPA009603

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53493216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Melleolide N (NP0014228)

MOL for NP0014228 (Melleolide N)

3D MOL for NP0014228 (Melleolide N)

3D SDF for NP0014228 (Melleolide N)

3D-SDF for NP0014228 (Melleolide N)

PDB for NP0014228 (Melleolide N)

3D PDB for NP0014228 (Melleolide N)

SMILES for NP0014228 (Melleolide N)

INCHI for NP0014228 (Melleolide N)

Structure for NP0014228 (Melleolide N)

3D Structure for NP0014228 (Melleolide N)