NP-MRD: Showing NP-Card for neoabieslactone E (NP0034475)

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Record Information

Version

2.0

Created at

2021-06-20 18:11:40 UTC

Updated at

2021-06-30 00:04:53 UTC

NP-MRD ID

NP0034475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neoabieslactone E

Provided By

JEOL Database JEOL Logo

Description

neoabieslactone E is found in Abies chensiensis. neoabieslactone E was first documented in 2009 (Li, Y. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120113D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 17 16  1  0
  3  2  2  0
  2 33  1  0
 33 32  1  0
  4 32  1  0
 18 12  1  0
 24 25  2  0
 23 24  1  0
 33 34  2  0
 23 22  1  0
  2  1  1  0
 24 26  1  0
 26 28  1  0
 20 15  1  0
 12 13  1  6
 29 30  1  0
  4  5  1  6
  7  9  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 29 72  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 17 54  1  0
 17 55  1  0
 16 52  1  0
 16 53  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  0
  7 42  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
  6 40  1  0
  6 41  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
  5 39  1  0
M  END


  Mrv1652306202120113D          

 76 80  0  0  0  0            999 V2000
    0.0561   -5.3464    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -5.4243    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -5.1022   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -5.4058   -1.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1045   -6.4688   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -4.2687   -2.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5058   -3.0459   -2.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -2.3171   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.0527   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.8101   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7170    0.2594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238    0.0160   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.9941   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.8749    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    1.0861    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.4004   -0.8347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4633   -0.6090   -1.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3324   -1.1913   -0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9714   -2.0694    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.9878    1.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2644    1.0198    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.7757    0.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3874    3.7547    1.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5035    4.7418    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    5.9396    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    4.1881    2.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3278    5.3533    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    3.7836    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.0486    1.9819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006    2.3322    2.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3868    1.5081    1.8325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1300   -5.8912   -1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -5.9170   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -6.2742   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -4.9097    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -4.7263    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -6.3444    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -4.7215    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -6.7031   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.7152   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -3.9531   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.4198   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.4796   -3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -2.9960   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.9265   -4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.2927   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.0699    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.1501    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.6995   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.6010   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.4720   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.1358   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.1638   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.4023   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.1013   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -2.4646    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -2.9253   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -1.5356    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.4187    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.5245    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.3115    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    2.0922   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    3.3306   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    4.3123    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    3.2488    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.7152    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    5.0608    3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    6.2098    3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    4.6643    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    3.3211    4.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.1053    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.5816    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    1.6806    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.0407    3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.7395    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    2.1632    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 30 31  1  0  0  0  0
 31 14  1  0  0  0  0
 18 19  1  1  0  0  0
 15 14  2  0  0  0  0
 20 21  1  1  0  0  0
 26 29  1  0  0  0  0
 26 27  1  1  0  0  0
 20 22  1  0  0  0  0
  7  6  1  0  0  0  0
 20 29  1  0  0  0  0
  7  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
 14 12  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
  3  2  2  0  0  0  0
  2 33  1  0  0  0  0
 33 32  1  0  0  0  0
  4 32  1  0  0  0  0
 18 12  1  0  0  0  0
 24 25  2  0  0  0  0
 23 24  1  0  0  0  0
 33 34  2  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 20 15  1  0  0  0  0
 12 13  1  6  0  0  0
 29 30  1  0  0  0  0
  4  5  1  6  0  0  0
  7  9  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 29 72  1  6  0  0  0
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 30 74  1  0  0  0  0
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 31 76  1  0  0  0  0
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 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  0  0  0  0
  7 42  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  3 38  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[C@]([H])(C1=C([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O4/c1-18(16-30(33)17-19(2)25(32)34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h10,17-18,23,33H,8-9,11-16H2,1-7H3/t18-,23+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
WEQIMNLYAOTTFY-DRSBZWCFSA-N

> <FORMULA>
C30H42O4

> <MOLECULAR_WEIGHT>
466.662

> <EXACT_MASS>
466.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.48799040807729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-hydroxy-3-methyl-5-[(2R)-2-[(2S,7R,11S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]propyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.304921227666666

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.692849358871538

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43437864513558

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3584027795701035

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
135.89060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-hydroxy-3-methyl-5-[(2R)-2-[(2S,7R,11S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]propyl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0561   -5.3464    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -5.4243    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -5.1022   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -5.4058   -1.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1045   -6.4688   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -4.2687   -2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -3.0459   -2.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -2.3171   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.0527   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.8101   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7170    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.0160   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.9941   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.8749    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    1.0861    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.4004   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.6090   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.1913   -0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9714   -2.0694    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.9878    1.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2644    1.0198    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.7757    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.7547    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    4.7418    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    5.9396    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    4.1881    2.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3278    5.3533    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    3.7836    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.0486    1.9819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006    2.3322    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.5081    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -5.8912   -1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -5.9170   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -6.2742   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -4.9097    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -4.7263    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -6.3444    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -4.7215    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -6.7031   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.7152   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -3.9531   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.4198   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.4796   -3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -2.9960   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.9265   -4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.2927   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.0699    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.1501    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.6995   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.6010   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.4720   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.1358   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.1638   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.4023   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.1013   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -2.4646    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -2.9253   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -1.5356    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.4187    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.5245    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.3115    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    2.0922   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    3.3306   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    4.3123    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    3.2488    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.7152    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    5.0608    3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    6.2098    3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    4.6643    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    3.3211    4.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.1053    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.5816    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    1.6806    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.0407    3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.7395    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    2.1632    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 18  1  0
 30 31  1  0
 31 14  1  0
 18 19  1  1
 15 14  2  0
 20 21  1  1
 26 29  1  0
 26 27  1  1
 20 22  1  0
  7  6  1  0
 20 29  1  0
  7  8  1  0
  6  4  1  0
  4  3  1  0
 15 16  1  0
 14 12  1  0
 18 17  1  0
 17 16  1  0
  3  2  2  0
  2 33  1  0
 33 32  1  0
  4 32  1  0
 18 12  1  0
 24 25  2  0
 23 24  1  0
 33 34  2  0
 23 22  1  0
  2  1  1  0
 24 26  1  0
 26 28  1  0
 20 15  1  0
 12 13  1  6
 29 30  1  0
  4  5  1  6
  7  9  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 29 72  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 17 54  1  0
 17 55  1  0
 16 52  1  0
 16 53  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  0
  7 42  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
  6 40  1  0
  6 41  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
  5 39  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       0.056  -5.346   1.967  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.251  -5.424   0.524  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.352  -5.102  -0.150  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.201  -5.406  -1.584  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.104  -6.469  -1.856  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.458  -4.269  -2.584  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.506  -3.046  -2.529  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.597  -2.317  -3.880  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -2.053  -1.420  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.928  -1.810  -0.772  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.781  -0.717   0.259  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.524   0.016  -0.267  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.016   0.994  -1.391  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.324   0.875   0.663  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.635   1.086   0.369  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.307   0.400  -0.835  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.463  -0.609  -1.651  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.332  -1.191  -0.800  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.971  -2.069   0.320  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.528   1.988   1.262  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.264   1.020   2.217  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.565   2.776   0.423  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.387   3.755   1.245  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.503   4.742   1.965  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.796   5.940   1.959  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.328   4.188   2.787  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.328   5.353   3.009  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.860   3.784   4.170  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.613   3.049   1.982  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.501   2.332   2.765  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.387   1.508   1.833  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.130  -5.891  -1.703  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.706  -5.917  -0.470  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.845  -6.274  -0.235  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.777  -4.910   2.528  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.941  -4.726   2.142  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.250  -6.344   2.372  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.261  -4.721   0.289  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.966  -6.703  -2.788  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.360  -4.715  -3.585  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.508  -3.953  -2.528  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.520  -3.420  -2.423  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.102  -1.480  -3.945  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.353  -2.996  -4.705  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.606  -1.927  -4.055  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.876  -2.293  -0.962  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.664  -0.070   0.274  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.653  -1.150   1.257  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.755   1.700  -0.991  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.205   1.601  -1.809  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.489   0.472  -2.229  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.192  -0.136  -0.472  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.669   1.164  -1.533  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.117  -1.402  -2.036  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.073  -0.101  -2.539  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.227  -2.465   1.019  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.496  -2.925  -0.121  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.706  -1.536   0.929  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.572   0.419   2.816  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.940   1.525   2.904  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.888   0.312   1.657  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.263   2.092  -0.077  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.046   3.331  -0.371  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.051   4.312   0.574  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.022   3.249   1.978  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.923   5.715   2.057  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.489   5.061   3.647  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.809   6.210   3.497  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.222   4.664   4.715  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.084   3.321   4.787  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.711   3.105   4.120  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.102   3.582   1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.926   1.681   3.536  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.142   3.041   3.297  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.885   0.740   2.433  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.174   2.163   1.438  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   33    1                                                  
CONECT    3    4    2   38                                                  
CONECT    4    6    3   32    5                                             
CONECT    5    4   39                                                       
CONECT    6    7    4   40   41                                             
CONECT    7    6    8    9   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10   18    7                                                  
CONECT   10   11    9   46                                                  
CONECT   11   12   10   47   48                                             
CONECT   12   11   14   18   13                                             
CONECT   13   12   49   50   51                                             
CONECT   14   31   15   12                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   52   53                                             
CONECT   17   18   16   54   55                                             
CONECT   18    9   19   17   12                                             
CONECT   19   18   56   57   58                                             
CONECT   20   21   22   29   15                                             
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   25   23   26                                                  
CONECT   25   24                                                            
CONECT   26   29   27   24   28                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   69   70   71                                             
CONECT   29   26   20   30   72                                             
CONECT   30   31   29   73   74                                             
CONECT   31   30   14   75   76                                             
CONECT   32   33    4                                                       
CONECT   33    2   32   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    0.0561   -5.3464    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -5.4243    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -5.1022   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -5.4058   -1.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1045   -6.4688   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -4.2687   -2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -3.0459   -2.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -2.3171   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.0527   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.8101   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.7170    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.0160   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.9941   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.8749    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    1.0861    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.4004   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.6090   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.1913   -0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9714   -2.0694    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.9878    1.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2644    1.0198    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.7757    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.7547    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    4.7418    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    5.9396    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    4.1881    2.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3278    5.3533    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    3.7836    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.0486    1.9819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006    2.3322    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.5081    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -5.8912   -1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -5.9170   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -6.2742   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -4.9097    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -4.7263    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -6.3444    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -4.7215    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -6.7031   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.7152   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5196   -3.4198   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₄

Average Mass

466.6620 Da

Monoisotopic Mass

466.30831 Da

IUPAC Name

(5R)-5-hydroxy-3-methyl-5-[(2R)-2-[(2S,7R,11S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]propyl]-2,5-dihydrofuran-2-one

Traditional Name

(5R)-5-hydroxy-3-methyl-5-[(2R)-2-[(2S,7R,11S,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]propyl]furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[C@]([H])(C1=C([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O4/c1-18(16-30(33)17-19(2)25(32)34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h10,17-18,23,33H,8-9,11-16H2,1-7H3/t18-,23+,27-,28-,29+,30-/m1/s1

InChI Key

WEQIMNLYAOTTFY-DRSBZWCFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Abies chensiensis	JEOL database	Li, Y. -L., et al, J. Nat. Prod. 72, 1065 (2009)

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	5.89	ALOGPS
logP	6.3	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.43	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.89 m³·mol⁻¹	ChemAxon
Polarizability	53.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, Y. -L., et al. (2009). Li, Y. -L., et al, J. Nat. Prod. 72, 1065 (2009). J. Nat. Prod..

Showing NP-Card for neoabieslactone E (NP0034475)

MOL for NP0034475 (neoabieslactone E)

3D MOL for NP0034475 (neoabieslactone E)

3D SDF for NP0034475 (neoabieslactone E)

3D-SDF for NP0034475 (neoabieslactone E)

PDB for NP0034475 (neoabieslactone E)

3D PDB for NP0034475 (neoabieslactone E)

SMILES for NP0034475 (neoabieslactone E)

INCHI for NP0034475 (neoabieslactone E)

Structure for NP0034475 (neoabieslactone E)

3D Structure for NP0034475 (neoabieslactone E)