NP-MRD: Showing NP-Card for Inonotusol F (NP0012353)

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Record Information

Version

1.0

Created at

2021-01-05 21:45:53 UTC

Updated at

2021-07-15 17:11:32 UTC

NP-MRD ID

NP0012353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inonotusol F

Provided By

NPAtlas

Description

Inonotusol F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Inonotusol F is found in Inonotus obliquus. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Inonotusol F (PMID: 24359303) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 82 86  0  0  0  0            999 V2000
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    7.5074    0.6704   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.3266    2.5699   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    1.8980   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.0503   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    0.8294   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -1.6283   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.2654   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -2.2406    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    1.1305    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.5481    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.1745    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -1.2406   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0991    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -1.5896    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.5862    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -1.8740    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34  6  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
M  END


  Mrv1652307012121593D          

 82 86  0  0  0  0            999 V2000
    8.9548    0.2731   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.6704   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    2.1081   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322   -0.2786   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.6936   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.0127   -1.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3429   -0.7207   -0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0022    0.0290   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0340   -0.2471    0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8968   -1.7689    1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4126   -2.0296    1.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1094   -1.0221    0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1375   -1.5468   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.7353    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.3790   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.3027   -0.8954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3758    1.3132   -0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6301    0.2043    0.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0937    0.6201    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.7614   -0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5866    1.9000    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    1.2190   -1.6421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2554    1.6207   -1.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1880    0.5570   -1.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3614    1.1912   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -0.3049   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2484   -1.7164   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086    0.1271    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.4463    0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7678   -0.9503    1.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4343   -1.6303    1.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5681    1.4060   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    2.4379    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    1.3432   -0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -0.7009    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    1.0212    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4517    0.1630   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    2.2647    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.5334   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    2.6934   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -2.3279   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -1.8022   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862   -2.0816    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.3014   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.5557    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -1.7547   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.2399   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.1617    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.2988    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.0880    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.8734    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.0673    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.4691   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.8028   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -1.8941   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    2.3375   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.0209   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.2781    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    1.3798   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.6893    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.0618    2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.5527    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.0999    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.8226    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    2.8251    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    2.0993   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.3883   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266    2.5699   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    1.8980   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.0503   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    0.8294   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -1.6283   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.2654   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -2.2406    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    1.1305    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.5481    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.1745    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -1.2406   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0991    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -1.5896    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.5862    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -1.8740    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34  6  1  0  0  0  0
 18  9  1  0  0  0  0
 29 20  1  0  0  0  0
 18 12  1  0  0  0  0
 31 14  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
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  6  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  6  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])C(=O)O[C@@]([H])(C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-18(2)19(3)24-17-20(27(33)34-24)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h20-21,24-26,32H,9-17H2,1-8H3/t20-,21-,24+,25-,26-,29+,30+,31-/m0/s1

> <INCHI_KEY>
QNIOIQFWRJSVOW-XBMCVYNJSA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.722

> <EXACT_MASS>
468.360345406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.296889040811905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-[(2S,5S,7R,11R,14S,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5-(3-methylbut-2-en-2-yl)oxolan-2-one

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
6.319419267333334

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069734192090486

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
138.54130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-[(2S,5S,7R,11R,14S,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5-(3-methylbut-2-en-2-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    8.9548    0.2731   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.6704   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    2.1081   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322   -0.2786   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.6936   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.0127   -1.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3429   -0.7207   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.0290   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0340   -0.2471    0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8968   -1.7689    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.0296    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.0221    0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1375   -1.5468   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.7353    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.3790   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.3027   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    1.3132   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0937    0.6201    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.7614   -0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5866    1.9000    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    1.2190   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    1.6207   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    0.5570   -1.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3614    1.1912   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -0.3049   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2484   -1.7164   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086    0.1271    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.4463    0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7678   -0.9503    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.6303    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.4060   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    2.4379    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    1.3432   -0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -0.7009    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    1.0212    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4517    0.1630   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    2.2647    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.5334   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    2.6934   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -2.3279   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -1.8022   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862   -2.0816    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.3014   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.5557    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -1.7547   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.2399   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.1617    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.2988    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.0880    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.8734    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.0673    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.4691   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.8028   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -1.8941   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    2.3375   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.0209   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.2781    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    1.3798   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.6893    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.0618    2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.5527    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.0999    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.8226    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    2.8251    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    2.0993   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.3883   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266    2.5699   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    1.8980   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.0503   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    0.8294   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -1.6283   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.2654   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -2.2406    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    1.1305    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -0.5481    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.1745    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -1.2406   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0991    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -1.5896    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.5862    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -1.8740    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34  6  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.955   0.273  -0.449  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.507   0.670  -0.626  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.171   2.108  -0.507  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.632  -0.279  -0.874  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.074  -1.694  -0.974  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.213   0.013  -1.058  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.343  -0.721  -0.025  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.002   0.029  -0.306  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.034  -0.247   0.791  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -1.769   1.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -2.030   1.167  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.109  -1.022   0.174  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.138  -1.547  -1.189  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.566  -0.735   0.381  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.962   0.379  -0.224  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.014   1.303  -0.895  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.376   1.313  -0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.630   0.204   0.574  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.094   0.620   1.952  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.413   0.761  -0.259  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.587   1.900   0.697  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.818   1.219  -1.642  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.255   1.621  -1.608  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.188   0.557  -1.135  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.361   1.191  -0.699  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.692  -0.305  -0.044  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.248  -1.716  -0.298  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.309   0.127   1.287  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.213  -0.446   0.066  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.768  -0.950   1.414  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.434  -1.630   1.185  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.568   1.406  -0.247  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.098   2.438   0.235  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.828   1.343  -0.877  0.00  0.00           O+0
HETATM   35  H   UNK     0       9.033  -0.701   0.059  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.442   1.021   0.199  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.452   0.163  -1.431  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.544   2.265   0.380  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.733   2.533  -1.445  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.105   2.693  -0.350  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.330  -2.328  -1.514  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.024  -1.802  -1.531  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.186  -2.082   0.075  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.822  -0.301  -2.054  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.676  -0.556   0.997  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.249  -1.755  -0.358  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.721  -0.240  -1.311  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.437   0.162   1.733  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.308  -2.299   0.153  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.470  -2.088   1.905  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.054  -1.873   2.192  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.203  -3.067   0.837  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.758  -2.469  -1.190  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.494  -0.803  -1.925  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.858  -1.894  -1.602  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.464   2.337  -0.899  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.016   1.021  -1.977  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.447   2.278   0.248  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.059   1.380  -1.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.381   1.689   2.068  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.633   0.062   2.750  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.990   0.553   2.028  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.619   2.100   0.986  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.982   1.823   1.604  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.224   2.825   0.165  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.218   2.099  -1.896  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.601   0.388  -2.339  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.327   2.570  -1.026  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.549   1.898  -2.650  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.502  -0.050  -2.035  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.171   0.829  -1.119  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.214  -1.628  -0.839  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.555  -2.265  -0.969  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.319  -2.241   0.658  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.808   1.131   1.157  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.100  -0.548   1.634  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.549   0.175   2.092  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.911  -1.241  -0.680  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.535  -0.099   2.120  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.490  -1.590   1.921  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.613  -2.586   0.651  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.985  -1.874   2.170  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    2    5    6                                                  
CONECT    5    4   41   42   43                                             
CONECT    6    4    7   34   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   32   47                                             
CONECT    9    8   10   18   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   56   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19    9   12                                             
CONECT   19   18   60   61   62                                             
CONECT   20   15   21   22   29                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   26   70                                             
CONECT   25   24   71                                                       
CONECT   26   24   27   28   29                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   75   76   77                                             
CONECT   29   26   30   20   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   14   81   82                                             
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    6                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    8.9548    0.2731   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(17Alph,21alpha,23alpha)-24-methyl-3beta-hydroxy-5alpha-lanosta-8,24-diene-21,23-lactone	MeSH

Chemical Formula

C₃₁H₄₈O₃

Average Mass

468.7220 Da

Monoisotopic Mass

468.36035 Da

IUPAC Name

(3S,5R)-3-[(2S,5S,7R,11R,14S,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5-(3-methylbut-2-en-2-yl)oxolan-2-one

Traditional Name

(3S,5R)-3-[(2S,5S,7R,11R,14S,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5-(3-methylbut-2-en-2-yl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=C(C)[C@H]1CC(C2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)C(=O)O1

InChI Identifier

InChI=1S/C31H48O3/c1-18(2)19(3)24-17-20(27(33)34-24)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h20-21,24-26,32H,9-17H2,1-8H3/t20?,21?,24-,25+,26+,29-,30-,31+/m1/s1

InChI Key

QNIOIQFWRJSVOW-XBMCVYNJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Inonotus obliquus	NPAtlas	24359303

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Gamma butyrolactone
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.9	ALOGPS
logP	6.32	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.54 m³·mol⁻¹	ChemAxon
Polarizability	57.3 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

NPAtlas ID

NPA008139

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu C, Zhao C, Pan HH, Kang J, Yu XT, Wang HQ, Li BM, Xie YZ, Chen RY: Chemical constituents from Inonotus obliquus and their biological activities. J Nat Prod. 2014 Jan 24;77(1):35-41. doi: 10.1021/np400552w. Epub 2013 Dec 20. [PubMed:24359303 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Inonotusol F (NP0012353)

MOL for NP0012353 (Inonotusol F)

3D MOL for NP0012353 (Inonotusol F)

3D SDF for NP0012353 (Inonotusol F)

3D-SDF for NP0012353 (Inonotusol F)

PDB for NP0012353 (Inonotusol F)

3D PDB for NP0012353 (Inonotusol F)

SMILES for NP0012353 (Inonotusol F)

INCHI for NP0012353 (Inonotusol F)

Structure for NP0012353 (Inonotusol F)

3D Structure for NP0012353 (Inonotusol F)