NP-MRD: Showing NP-Card for Baruol (NP0027208)

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Record Information

Version

2.0

Created at

2021-06-19 18:53:34 UTC

Updated at

2021-06-29 23:53:11 UTC

NP-MRD ID

NP0027208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Baruol

Provided By

JEOL Database JEOL Logo

Description

Baruol is found in Maytenus blepharodes. Baruol was first documented in 2007 (PMID: 17705488). Based on a literature review very few articles have been published on baruol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120533D          

 81 84  0  0  0  0            999 V2000
    1.7641    3.1231    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.4260    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9258    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1385    4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.6250    3.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.8227    2.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8795    2.5141    0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7198    3.6418    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    2.6269    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3978    1.3308    0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6432    0.1029   -0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8887   -1.1436   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7021   -2.3863   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1510   -5.5216   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  6  0  0  0
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  5  4  1  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.1231    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.4260    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9258    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1385    4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.6250    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8795    2.5141    0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2352   -2.0013   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.6949   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -3.4113   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.9916    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.4874    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -1.1448   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.3883    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -0.5079    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3026    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    1.2406   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.0054    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 22 23  1  6
 19 18  1  0
 22 24  1  0
 20 22  1  0
 29 11  1  0
 17 25  1  0
 16 15  2  0
 15 14  1  0
 13 14  1  0
 25 13  1  0
 22 16  1  0
 29 31  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7 31  1  0
 17 18  1  0
  7  8  1  6
 17 16  1  0
 25 26  1  6
 25 27  1  0
 29 30  1  1
 13 11  1  0
  7  6  1  0
 29 28  1  0
  6  5  1  0
 28 27  1  0
  5  4  1  0
  4  2  2  3
 11 12  1  6
  2  1  1  0
 20 21  1  0
  2  3  1  0
 21 63  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 18 58  1  0
 18 59  1  0
 17 57  1  1
 15 56  1  0
 14 54  1  0
 14 55  1  0
 13 53  1  1
 28 75  1  0
 28 76  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 27 73  1  0
 27 74  1  0
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 31 80  1  0
 31 81  1  0
  8 43  1  0
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 26 70  1  0
 26 71  1  0
 26 72  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END


  Mrv1652306192120533D          

 81 84  0  0  0  0            999 V2000
    1.7641    3.1231    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.4260    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9258    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1385    4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.6250    3.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.8227    2.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8795    2.5141    0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7198    3.6418    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    2.6269    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3978    1.3308    0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6432    0.1029   -0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3313    0.4679   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.2077   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8887   -1.1436   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7021   -2.3863   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -3.5441   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -3.7192   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143   -5.1327   -0.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718   -6.2437    0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5372   -6.0860   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6539   -6.3144   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -4.7056    0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5748   -4.6274   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -4.6250    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -2.5673   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -2.8145   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.6408   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4387   -1.3348   -0.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633   -0.1165    0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3910   -0.4383    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.1577    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8179    2.8647    7.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.8193    7.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    4.2133    6.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.4337    4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    0.6049    6.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.5566    6.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    4.2267    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    3.1797    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.5761    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    3.8697    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    2.2490    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    3.6079    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    3.5516   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    4.6326    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    3.0234   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    3.3868    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.1163    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.5354   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.2172   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.4448   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.5104   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.2831    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -0.9925   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.2992   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.2537   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -3.6347    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -5.2770   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -5.2629   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -7.2055   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -6.2534    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -6.8887    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -5.4966   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.7676   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -5.5216   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -4.5509   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -4.6893    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -5.4385    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -3.6800    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.9863   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -2.0013   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.6949   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -3.4113   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.9916    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.4874    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -1.1448   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.3883    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -0.5079    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3026    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    1.2406   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.0054    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  6  0  0  0
 19 18  1  0  0  0  0
 22 24  1  0  0  0  0
 20 22  1  0  0  0  0
 29 11  1  0  0  0  0
 17 25  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 25 13  1  0  0  0  0
 22 16  1  0  0  0  0
 29 31  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7 31  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  6  0  0  0
 17 16  1  0  0  0  0
 25 26  1  6  0  0  0
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 29 30  1  1  0  0  0
 13 11  1  0  0  0  0
  7  6  1  0  0  0  0
 29 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 27  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  2  3  0  0  0
 11 12  1  6  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 63  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 57  1  1  0  0  0
 15 56  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 13 53  1  1  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  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
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 38  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
XJJAVFWIAXATMT-KNUFMLCHSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.202921557364824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
7.763358369333333

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.408471039623986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705347672684683

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.7378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baruol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.1231    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.4260    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9258    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1385    4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.6250    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    2.8227    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.5141    0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7198    3.6418    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    2.6269    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.3308    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.1029   -0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3313    0.4679   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.2077   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8887   -1.1436   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.3863   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -3.5441   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -3.7192   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143   -5.1327   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -6.2437    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -6.0860   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6539   -6.3144   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -4.7056    0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5748   -4.6274   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -4.6250    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -2.5673   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -2.8145   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.6408   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.3348   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -0.1165    0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3910   -0.4383    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.1577    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    2.8647    7.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.8193    7.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    4.2133    6.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.4337    4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    0.6049    6.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.5566    6.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    4.2267    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    3.1797    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.5761    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    3.8697    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    2.2490    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    3.6079    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    3.5516   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    4.6326    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    3.0234   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    3.3868    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.1163    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.5354   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.2172   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.4448   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.5104   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.2831    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -0.9925   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.2992   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.2537   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -3.6347    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -5.2770   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -5.2629   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -7.2055   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -6.2534    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -6.8887    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -5.4966   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.7676   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -5.5216   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -4.5509   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -4.6893    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -5.4385    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -3.6800    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.9863   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -2.0013   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.6949   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -3.4113   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.9916    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.4874    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -1.1448   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.3883    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -0.5079    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3026    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    1.2406   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.0054    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 22 23  1  6
 19 18  1  0
 22 24  1  0
 20 22  1  0
 29 11  1  0
 17 25  1  0
 16 15  2  0
 15 14  1  0
 13 14  1  0
 25 13  1  0
 22 16  1  0
 29 31  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7 31  1  0
 17 18  1  0
  7  8  1  6
 17 16  1  0
 25 26  1  6
 25 27  1  0
 29 30  1  1
 13 11  1  0
  7  6  1  0
 29 28  1  0
  6  5  1  0
 28 27  1  0
  5  4  1  0
  4  2  2  3
 11 12  1  6
  2  1  1  0
 20 21  1  0
  2  3  1  0
 21 63  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 18 58  1  0
 18 59  1  0
 17 57  1  1
 15 56  1  0
 14 54  1  0
 14 55  1  0
 13 53  1  1
 28 75  1  0
 28 76  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 27 73  1  0
 27 74  1  0
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 31 80  1  0
 31 81  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.764   3.123   6.936  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.874   2.426   5.604  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.833   0.926   5.691  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.986   3.139   4.466  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.131   2.625   3.057  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829   2.823   2.270  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.880   2.514   0.737  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.720   3.642   0.079  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.569   2.627   0.178  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.398   1.331   0.164  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.643   0.103  -0.431  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.331   0.468  -1.913  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.520  -1.208  -0.341  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.889  -1.144  -1.049  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.702  -2.386  -0.802  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.218  -3.544  -0.303  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.705  -3.719  -0.056  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.214  -5.133  -0.442  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.072  -6.244   0.153  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.537  -6.086  -0.246  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.654  -6.314  -1.656  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.138  -4.706   0.154  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.575  -4.627  -0.423  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.272  -4.625   1.694  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.807  -2.567  -0.706  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.707  -2.814  -2.238  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.632  -2.641  -0.115  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.439  -1.335  -0.148  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.663  -0.117   0.424  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.391  -0.438   1.923  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.554   1.158   0.354  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.818   2.865   7.422  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.587   2.819   7.591  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.801   4.213   6.840  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.818   0.434   4.717  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.931   0.605   6.224  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.706   0.557   6.238  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.990   4.227   4.538  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.951   3.180   2.590  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.432   1.576   3.052  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.513   3.870   2.393  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.032   2.249   2.752  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.766   3.608   0.400  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.716   3.552  -1.014  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.321   4.633   0.325  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.541   3.023  -0.845  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.130   3.387   0.738  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.753   1.116   1.178  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.302   1.535  -0.422  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.363  -0.217  -2.393  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.146   1.445  -2.023  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.242   0.510  -2.517  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.779  -1.283   0.726  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.794  -0.993  -2.128  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.466  -0.299  -0.658  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.766  -2.254  -0.978  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.582  -3.635   1.035  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.182  -5.277  -0.104  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.208  -5.263  -1.529  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.693  -7.205  -0.214  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.965  -6.253   1.243  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.110  -6.889   0.235  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.381  -5.497  -2.109  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.127  -3.768  -0.026  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.151  -5.522  -0.156  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.573  -4.551  -1.516  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.307  -4.689   2.207  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.899  -5.439   2.076  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.737  -3.680   2.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.684  -2.986  -2.701  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.235  -2.001  -2.780  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.094  -3.695  -2.462  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.218  -3.411  -0.634  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.588  -2.992   0.923  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.360  -1.487   0.430  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.777  -1.145  -1.172  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.125  -1.388   2.079  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.334  -0.508   2.477  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.229   0.303   2.421  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.932   1.241  -0.674  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.463   1.005   0.948  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38                                                  
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    9   31    8    6                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10    7   46   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   29   10   13   12                                             
CONECT   12   11   50   51   52                                             
CONECT   13   14   25   11   53                                             
CONECT   14   15   13   54   55                                             
CONECT   15   16   14   56                                                  
CONECT   16   15   22   17                                                  
CONECT   17   25   18   16   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   19   22   21   62                                             
CONECT   21   20   63                                                       
CONECT   22   23   24   20   16                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   67   68   69                                             
CONECT   25   17   13   26   27                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   73   74                                             
CONECT   28   29   27   75   76                                             
CONECT   29   11   31   30   28                                             
CONECT   30   29   77   78   79                                             
CONECT   31   29    7   80   81                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.1231    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.4260    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9258    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.1385    4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.6250    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    2.8227    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.5141    0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7198    3.6418    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    2.6269    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.3308    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
D:B-friedobaccharan-5,21-dien-3-ol	ChEBI

Chemical Formula

C₃₀H₅₀O

Average Mass

426.7290 Da

Monoisotopic Mass

426.38617 Da

IUPAC Name

(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol

Traditional Name

baruol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1

InChI Key

XJJAVFWIAXATMT-KNUFMLCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Maytenus blepharodes	JEOL database	Nunez, M. J., et al, Tetrahedron Letts. 45, 7367 (2004)

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	8.65	ALOGPS
logP	7.76	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.74 m³·mol⁻¹	ChemAxon
Polarizability	54.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26606393

KEGG Compound ID

C20200

BioCyc ID

CPD-10308

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

63712

Good Scents ID

Not Available

References

General References

Lodeiro S, Xiong Q, Wilson WK, Kolesnikova MD, Onak CS, Matsuda SP: An oxidosqualene cyclase makes numerous products by diverse mechanisms: a challenge to prevailing concepts of triterpene biosynthesis. J Am Chem Soc. 2007 Sep 12;129(36):11213-22. doi: 10.1021/ja073133u. Epub 2007 Aug 18. [PubMed:17705488 ]
Nunez, M. J., et al. (2004). Nunez, M. J., et al, Tetrahedron Letts. 45, 7367 (2004). Tetrahedron Lett.

Showing NP-Card for Baruol (NP0027208)

MOL for NP0027208 (Baruol)

3D MOL for NP0027208 (Baruol)

3D SDF for NP0027208 (Baruol)

3D-SDF for NP0027208 (Baruol)

PDB for NP0027208 (Baruol)

3D PDB for NP0027208 (Baruol)

SMILES for NP0027208 (Baruol)

INCHI for NP0027208 (Baruol)

Structure for NP0027208 (Baruol)

3D Structure for NP0027208 (Baruol)