NP-MRD: Showing NP-Card for 3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane (NP0042173)

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Record Information

Version

2.0

Created at

2021-06-20 23:54:12 UTC

Updated at

2021-06-30 00:17:06 UTC

NP-MRD ID

NP0042173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane

Provided By

JEOL Database JEOL Logo

Description

3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane is found in Dasymaschalon dasymaschalum. 3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane was first documented in 2013 (Prawat, U., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101543D          

 86 91  0  0  0  0            999 V2000
   -3.1580    5.1438    4.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    4.1414    4.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8247    2.7150    4.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    4.2837    2.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6996    3.9151    1.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1191    2.6712    0.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0937    3.9579   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    1.6526    0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   -3.1580    5.1438    4.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    4.1414    4.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5226   -4.0117   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -3.9360   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.7463   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -2.7844   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681   -3.8646   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -4.1270   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.9581   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -1.5008   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.7730   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.3488   -4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.9921   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    1.1889   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.8240   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.3254   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    1.8177   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    2.0831   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.9582   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.3880   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.7269   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.6357   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.3594   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    5.9275    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    5.7199    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 31 13  1  0
 31 30  1  0
 30 29  1  0
 17 16  1  0
 13 12  1  0
 12 11  1  0
 10 31  1  0
 10 11  1  0
 26 25  1  6
 16 15  1  0
 25 24  1  0
 10  7  1  0
 28 15  1  0
 19 20  1  6
 18 19  1  0
 28 27  1  6
 15 58  1  6
  7  6  1  0
 19 22  1  0
  6  5  1  0
 26 18  1  0
  4  5  1  6
 26 27  1  0
  4  2  1  0
 13 14  1  1
  2  1  1  0
 24 22  1  0
  2  3  1  0
  4 33  1  0
 26 28  1  0
 19 21  1  0
 18 17  1  0
 18 63  1  1
 28 29  1  0
  7  8  1  0
 15 13  1  0
  8  9  1  0
 22 23  1  0
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 34 33  1  0
 23 71  1  0
 17 61  1  0
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 30 81  1  0
 29 78  1  0
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 25 74  1  0
 25 75  1  0
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 22 70  1  1
 14 55  1  0
 14 56  1  0
 14 57  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 12 53  1  0
 12 54  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
  7 46  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
 27 76  1  0
 27 77  1  0
  6 44  1  0
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  2 38  1  1
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  3 39  1  0
  3 40  1  0
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 21 67  1  0
 21 68  1  0
 21 69  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 33 85  1  0
 33 86  1  0
M  END


  Mrv1652306212101543D          

 86 91  0  0  0  0            999 V2000
   -3.1580    5.1438    4.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    4.1414    4.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8247    2.7150    4.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    4.2837    2.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6996    3.9151    1.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1191    2.6712    0.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1220    2.2219   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8762    3.3496   -1.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0937    3.9579   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    1.6526    0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0432    0.4986    1.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636   -0.4805    1.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1933    0.2538    0.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0029    1.1555    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.6873   -0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365   -1.4494    0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0024   -2.3874   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9552   -1.5697   -1.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9424   -2.4171   -2.2560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2098   -3.3204   -3.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -3.3495   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -1.4353   -2.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7762   -2.1462   -3.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2258    0.4416   -2.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2342   -0.4957   -2.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9812   -0.8077   -2.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8537    0.0314   -1.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5688    1.5255   -1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1726    2.0480   -1.5213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7133    1.0433   -0.7756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4148    0.1397   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718    5.2815    2.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0395    3.8827    2.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8419    1.6625    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5861   -1.0050   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -4.0117   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -3.9360   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.7463   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -2.7844   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681   -3.8646   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -4.1270   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.9581   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -1.5008   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.7730   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7790    0.9921   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    1.1889   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.8240   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.3254   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    1.8177   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    2.0831   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.9582   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.3880   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.7269   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.6357   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.3594   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    5.9275    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    5.7199    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6  0  0  0
 31 13  1  0  0  0  0
 31 30  1  0  0  0  0
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 26 25  1  6  0  0  0
 16 15  1  0  0  0  0
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 10  7  1  0  0  0  0
 28 15  1  0  0  0  0
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  7  6  1  0  0  0  0
 19 22  1  0  0  0  0
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 26 18  1  0  0  0  0
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 26 27  1  0  0  0  0
  4  2  1  0  0  0  0
 13 14  1  1  0  0  0
  2  1  1  0  0  0  0
 24 22  1  0  0  0  0
  2  3  1  0  0  0  0
  4 33  1  0  0  0  0
 26 28  1  0  0  0  0
 19 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 63  1  1  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
 15 13  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  4 34  1  0  0  0  0
 34 33  1  0  0  0  0
 23 71  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 22 70  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
  7 46  1  6  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  2 38  1  1  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 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-20(2)31(19-34-31)14-9-21(17-32)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-25,32-33H,7-19H2,1-6H3/t21-,22+,23-,24-,25-,27+,28-,29+,30-,31-/m0/s1

> <INCHI_KEY>
NHOGJPACTCFZJB-ZMMNQMSASA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.754

> <EXACT_MASS>
472.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76564917242132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-4-[(2R)-2-(propan-2-yl)oxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
5.6811224509999985

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09759828616745

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7394089182238844

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
137.29919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-4-[(2R)-2-isopropyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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    2.3647   -3.0510   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.0050   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9182   -3.9360   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.7463   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -2.7844   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7980    5.7199    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.158   5.144   4.410  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.255   4.141   4.049  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.825   2.715   4.388  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.676   4.284   2.599  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.700   3.915   1.497  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.119   2.671   0.702  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.122   2.222  -0.406  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.876   3.350  -1.425  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.094   3.958  -1.839  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.795   1.653   0.178  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.043   0.499   1.189  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.864  -0.481   1.081  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.193   0.254   0.236  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.003   1.155   1.220  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.146  -0.687  -0.548  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.136  -1.449   0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.002  -2.387  -0.496  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.955  -1.570  -1.379  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.942  -2.417  -2.256  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.210  -3.320  -3.272  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.792  -3.349  -1.358  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.914  -1.435  -2.981  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.776  -2.146  -3.870  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.194  -0.338  -3.765  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.226   0.442  -2.884  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.234  -0.496  -2.211  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.981  -0.808  -2.987  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.854   0.031  -1.725  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.569   1.526  -1.906  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.173   2.048  -1.521  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.713   1.043  -0.776  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.415   0.140  -1.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.772   5.282   2.260  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.040   3.883   2.366  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.924   5.094   5.479  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.233   4.953   3.856  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.476   6.167   4.182  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.120   4.371   4.685  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.904   2.435   3.868  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.601   1.995   4.106  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.643   2.612   5.463  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.600   4.774   0.823  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.705   3.758   1.925  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.304   1.844   1.397  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.091   2.863   0.230  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.643   1.413  -0.936  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.235   4.131  -1.006  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.394   2.973  -2.328  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.669   3.254  -2.186  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.329   2.482   0.722  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.975  -0.039   0.980  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.114   0.898   2.206  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.197  -1.403   0.592  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.499  -0.772   2.072  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.395   1.926   1.701  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.842   1.663   0.740  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.422   0.560   2.040  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.513  -1.466  -0.996  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.588  -2.038   1.087  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.794  -0.764   0.888  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.574  -3.021   0.191  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.365  -3.051  -1.089  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.586  -1.005  -0.674  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.523  -4.012  -2.773  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.918  -3.936  -3.838  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.633  -2.746  -4.001  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.291  -2.784  -0.563  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.568  -3.865  -1.935  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.181  -4.127  -0.887  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.559  -0.958  -2.231  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.381  -1.501  -4.273  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.664  -0.773  -4.622  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.931   0.349  -4.198  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.779   0.992  -2.113  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.728   1.189  -3.510  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.601  -1.824  -2.987  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.826  -0.325  -3.948  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.735   1.818  -2.950  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.321   2.083  -1.335  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.304   2.958  -0.922  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.322   2.388  -2.438  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.066   0.727  -2.489  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.037  -0.636  -1.378  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.709  -0.359  -2.501  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.154   5.928   3.040  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.798   5.720   1.269  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   33   34                                             
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7   10    6    8   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   49                                                       
CONECT   10   31   11    7   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   31   12   14   15                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   28   58   13                                             
CONECT   16   17   15   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   19   26   17   63                                             
CONECT   19   20   18   22   21                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   68   69                                             
CONECT   22   19   24   23   70                                             
CONECT   23   22   71                                                       
CONECT   24   25   22   72   73                                             
CONECT   25   26   24   74   75                                             
CONECT   26   25   18   27   28                                             
CONECT   27   28   26   76   77                                             
CONECT   28   15   27   26   29                                             
CONECT   29   30   28   78   79                                             
CONECT   30   31   29   80   81                                             
CONECT   31   32   13   30   10                                             
CONECT   32   31   82   83   84                                             
CONECT   33    4   34   85   86                                             
CONECT   34    4   33                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₃

Average Mass

472.7540 Da

Monoisotopic Mass

472.39165 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-4-[(2R)-2-(propan-2-yl)oxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-4-[(2R)-2-isopropyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O3/c1-20(2)31(19-34-31)14-9-21(17-32)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-25,32-33H,7-19H2,1-6H3/t21-,22+,23-,24-,25-,27+,28-,29+,30-,31-/m0/s1

InChI Key

NHOGJPACTCFZJB-ZMMNQMSASA-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
Dasymaschalon dasymaschalum	JEOL database	Prawat, U., et al, Phytochem. Lett. 6, 286 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.03	ALOGPS
logP	5.68	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.3 m³·mol⁻¹	ChemAxon
Polarizability	57.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Prawat, U., et al. (2013). Prawat, U., et al, Phytochem. Lett. 6, 286 (2013) . Phytochem..

Showing NP-Card for 3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane (NP0042173)

MOL for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

3D MOL for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

3D SDF for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

3D-SDF for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

PDB for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

3D PDB for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

SMILES for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

INCHI for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

Structure for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)

3D Structure for NP0042173 (3beta,21-dihydroxy-24,31-epoxy-24-methylenecycloartane)