NP-MRD: Showing NP-Card for (24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid (NP0016578)

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Record Information

Version

2.0

Created at

2021-01-06 01:31:14 UTC

Updated at

2021-07-15 17:23:06 UTC

NP-MRD ID

NP0016578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid is found in Ganoderma sp. Based on a literature review very few articles have been published on CHEMBL4127336.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

 87 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.1524   -1.7895   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -2.3268   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -1.6600   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -0.6307   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    1.2562   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.2203    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179    0.0506    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -1.2913    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    1.3177   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0094    1.4133   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562   -0.2439   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372    2.8460    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918    2.9588    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    3.4109    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    3.1372    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.2359    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.0830    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -1.5790    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.3717    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.6157    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.1878   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.6366   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0242   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 23 36  1  0
 36 37  1  6
 36  5  1  0
 36 18  1  0
 34 22  1  0
 34 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv1652307042107223D          

 87 90  0  0  0  0            999 V2000
   -0.8972   -5.0296   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -4.0380   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -4.3252   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.8147   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.9465   -0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0741   -1.6447   -0.8471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2166   -0.1207   -0.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5463    0.1388    0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7175    1.6155    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.4695   -0.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0049   -0.4257   -0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6703    0.8529   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    1.2161    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.2894    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    2.5026    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    3.2899    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    2.8562    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    0.1158    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0430   -0.6488    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.4954    0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8099    1.4900    1.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3769   -0.4858   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.4336   -0.7474 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9850    0.4157   -0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4092    0.7222    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1309   -0.2598    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    0.7661   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578    2.0911    0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5018    2.0856    1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    2.6409    1.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1012    0.4116    1.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1577   -0.0408   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -6.0433   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -4.9652   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -4.9959   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -2.3794    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -1.8998   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.2383   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.3501   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.3455    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    2.2008   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.0295   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.8901    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.5722   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -0.0770   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1470   -1.1078    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.5468   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.0672    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -0.5728    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.7916    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    3.5211    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -1.4066    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.1148    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.0506    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3631   -2.3268   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -1.6600   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8333   -0.2203    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179    0.0506    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -1.2913    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    1.3177   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0094    1.4133   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562   -0.2439   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372    2.8460    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918    2.9588    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    3.4109    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    3.1372    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.2359    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.0830    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -1.5790    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.3717    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.6157    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.1878   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.6366   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0242   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36  5  1  0  0  0  0
 36 18  1  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  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
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([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@]([H])(O[H])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/C32H50O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11,19,24-27,34H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,26+,27+,30-,31-,32-/m1/s1

> <INCHI_KEY>
QPNAEUGAZQASJW-FKJOTFDOSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95730868290046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
6.108679463333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825956355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619273752312525

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069749943332089

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
146.9289

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
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HETATM    5  C   UNK     0       0.589  -1.946  -0.711  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.074  -1.645  -0.847  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.217  -0.121  -0.605  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.546   0.139   0.084  0.00  0.00           C+0
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HETATM   85  H   UNK     0      -0.849  -0.188  -2.634  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.850  -0.637  -2.762  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.365   1.024  -2.202  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   18   44                                             
CONECT    8    7    9   10   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   57                                                       
CONECT   18    7   19   20   36                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   21   61   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   34                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   34   69                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30   27   31   32   76                                             
CONECT   31   30   77                                                       
CONECT   32   30   33   78   79                                             
CONECT   33   32   34   80   81                                             
CONECT   34   33   35   22   26                                             
CONECT   35   34   82   83   84                                             
CONECT   36   23   37    5   18                                             
CONECT   37   36   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -0.8972   -5.0296   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -4.0380   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -4.3252   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.8147   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.9465   -0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0741   -1.6447   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -0.1207   -0.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5463    0.1388    0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7175    1.6155    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.4695   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.4257   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.8529   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    1.2161    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.2894    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    2.5026    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    3.2899    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    2.8562    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0430   -0.6488    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3219    0.7916    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    3.5211    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -1.4066    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.1148    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.0506    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.9529    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    2.1744   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    1.3337    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    2.5243    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -1.7895   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -2.3268   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5906    1.2562   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4385    1.3177   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  7 18  1  0
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  1 38  1  0
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 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6R)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(2E,6R)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,6R)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)C(O)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C32H50O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11,19,24-27,34H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,26+,27+,30-,31-,32-/m1/s1

InChI Key

QPNAEUGAZQASJW-FKJOTFDOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma sp.	NPAtlas	28504879

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	6.73	ALOGPS
logP	6.11	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.93 m³·mol⁻¹	ChemAxon
Polarizability	60.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA022286

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid (NP0016578)

MOL for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

3D MOL for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

3D SDF for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

3D-SDF for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

PDB for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

3D PDB for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

SMILES for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

INCHI for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

Structure for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)

3D Structure for NP0016578 ((24E)-15α-acetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)