NP-MRD: Showing NP-Card for 2-acetoxylupeol (NP0042131)

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Record Information

Version

2.0

Created at

2021-06-20 23:52:20 UTC

Updated at

2021-06-30 00:17:02 UTC

NP-MRD ID

NP0042131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-acetoxylupeol

Provided By

JEOL Database JEOL Logo

Description

Lupa-20(29)-ene-2alpha,3beta-diol 2-acetate is also known as lupa-20(29)-ene-2α,3β-diol 2-acetic acid. 2-acetoxylupeol is found in Salvia leriifolia. 2-acetoxylupeol was first documented in 2013 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on Lupa-20(29)-ene-2alpha,3beta-diol 2-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101523D          

 87 91  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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   -2.3944   -2.2856    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.6401    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -3.0559    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.0762    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -3.2854    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -6.8408    4.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -6.4589    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.6204    4.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.6140    4.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -3.2222    5.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.5782    4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.9293    6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1600    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.0723    6.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.4031    5.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.7722    5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.2138    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.3341    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    2.0985    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    2.2391    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.0013    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.8623    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.5028   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    2.1627   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.5391   -3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 30  1  0
 17 18  1  6
 11 12  1  1
 27 29  1  1
 20 25  1  0
 13 11  1  0
 17 16  1  0
 30 31  1  0
 16 15  1  0
 33 11  1  0
  7  8  1  6
 13 35  1  0
 16 61  1  1
 11 10  1  0
 30 79  1  6
 10  9  1  0
 20 21  1  0
  9  7  1  0
 13 56  1  6
 35  7  1  0
 13 14  1  0
 27 28  1  0
 14 15  1  0
 31 32  1  0
 17 19  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 35  1  0
 32 33  1  0
  4  2  1  0
 19 20  1  0
  2  1  2  3
 16 33  1  0
  2  3  1  0
 30 27  1  0
 21 22  1  0
 25 26  1  0
 22 24  2  0
 33 34  1  6
 22 23  1  0
 27 25  1  0
 35 87  1  1
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 31 81  1  0
 32 82  1  0
 32 83  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 19 65  1  0
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 20 67  1  1
 25 71  1  6
 12 53  1  0
 12 54  1  0
 12 55  1  0
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
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  8 46  1  0
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  5 42  1  0
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  4 41  1  1
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  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
M  END


  Mrv1652306212101523D          

 87 91  0  0  0  0            999 V2000
    0.3545   -1.7144   -5.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.5286   -5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.3122   -5.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.6247   -4.9414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0139    1.7401   -6.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293    3.0785   -5.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5936    2.7630   -3.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1359    2.7478   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    3.7392   -2.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6310    3.2150   -1.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1570    1.7536   -1.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3936    1.8673   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 13 56  1  6  0  0  0
 35  7  1  0  0  0  0
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 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 17 19  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
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 32 33  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
 16 33  1  0  0  0  0
  2  3  1  0  0  0  0
 30 27  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 22 24  2  0  0  0  0
 33 34  1  6  0  0  0
 22 23  1  0  0  0  0
 27 25  1  0  0  0  0
 35 87  1  1  0  0  0
 26 72  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
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 32 83  1  0  0  0  0
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 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 19 65  1  0  0  0  0
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 25 71  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
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 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 18 62  1  0  0  0  0
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 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
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  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
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  6 44  1  0  0  0  0
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  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
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(35-20(3)33)27(34)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
PLUCNGUFNCKKDY-BSWRRYCBSA-N

> <FORMULA>
C32H52O3

> <MOLECULAR_WEIGHT>
484.765

> <EXACT_MASS>
484.391645534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.036757908507106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.814268284333336

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.738491806596823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3505836837945493

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
141.42130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    0.3545   -1.7144   -5.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.5286   -5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.3122   -5.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.6247   -4.9414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0139    1.7401   -6.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    3.0785   -5.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7630   -3.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1359    2.7478   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    3.7392   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.2150   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    1.7536   -1.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3936    1.8673   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.7919   -2.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0082   -0.6373   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.2179   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -0.3146    0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -0.9838    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213   -1.3909    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.2778    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.8806    3.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0207   -3.9819    3.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -4.9751    4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -6.0392    4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -4.9933    5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.8482    4.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3986   -2.3954    5.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.5260    4.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7735   -0.7305    5.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    0.4894    5.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.0254    3.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9787    1.3987    2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    2.0274    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    1.1528    0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4267    1.1622    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.3855   -3.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7061   -1.8895   -5.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.5450   -5.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -0.1922   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.5782   -5.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.1585   -5.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    0.2386   -4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.7055   -6.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.6415   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.3953   -5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.8701   -5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    3.7523   -4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    2.4356   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    2.0837   -4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    3.9156   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    4.7197   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    3.9108   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    3.2951   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    2.2480   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    2.5727   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.9175   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.7174   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.2986   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -0.6816   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -1.4136   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.1951   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.2204    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -0.6168    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -2.2856    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.6401    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -3.0559    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.0762    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -3.2854    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -6.8408    4.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -6.4589    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.6204    4.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.6140    4.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -3.2222    5.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.5782    4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.9293    6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1600    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.0723    6.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.4031    5.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.7722    5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.2138    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.3341    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    2.0985    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    2.2391    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.0013    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.8623    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.5028   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    2.1627   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.5391   -3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 30  1  0
 17 18  1  6
 11 12  1  1
 27 29  1  1
 20 25  1  0
 13 11  1  0
 17 16  1  0
 30 31  1  0
 16 15  1  0
 33 11  1  0
  7  8  1  6
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 11 10  1  0
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 20 21  1  0
  9  7  1  0
 13 56  1  6
 35  7  1  0
 13 14  1  0
 27 28  1  0
 14 15  1  0
 31 32  1  0
 17 19  1  0
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 32 33  1  0
  4  2  1  0
 19 20  1  0
  2  1  2  3
 16 33  1  0
  2  3  1  0
 30 27  1  0
 21 22  1  0
 25 26  1  0
 22 24  2  0
 33 34  1  6
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  6 45  1  0
  5 42  1  0
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  4 41  1  1
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 23 68  1  0
 23 69  1  0
 23 70  1  0
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       0.355  -1.714  -5.654  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.819  -0.529  -5.222  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.297  -0.312  -5.031  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.131   0.625  -4.941  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.014   1.740  -6.017  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.029   3.079  -5.261  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.594   2.763  -3.895  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.136   2.748  -4.051  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.202   3.739  -2.778  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.631   3.215  -1.393  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.157   1.754  -1.062  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.394   1.867  -0.854  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.472   0.792  -2.283  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.008  -0.637  -2.006  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.566  -1.218  -0.710  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.340  -0.315   0.524  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.730  -0.984   1.921  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.221  -1.391   1.974  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.118  -2.278   2.110  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.075  -2.881   3.520  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.021  -3.982   3.511  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.798  -4.975   4.412  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.842  -6.039   4.283  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.121  -4.993   5.221  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.477  -1.848   4.592  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.399  -2.395   5.915  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.347  -0.526   4.526  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.774  -0.731   5.076  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.339   0.489   5.485  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.305   0.025   3.053  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.979   1.399   2.857  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.577   2.027   1.518  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.879   1.153   0.270  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.427   1.162   0.084  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.055   1.385  -3.608  0.00  0.00           C+0
HETATM   36  H   UNK     0      -0.706  -1.890  -5.808  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.021  -2.545  -5.866  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.538  -0.192  -3.971  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.636   0.578  -5.569  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.884  -1.159  -5.404  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.160   0.239  -4.969  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.892   1.706  -6.674  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.864   1.642  -6.664  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.074   3.395  -5.148  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.496   3.870  -5.805  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.500   3.752  -4.299  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.654   2.436  -3.141  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.475   2.084  -4.852  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.880   3.916  -2.786  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.663   4.720  -2.951  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.254   3.911  -0.632  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.718   3.295  -1.344  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.911   2.248  -1.738  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.646   2.573  -0.057  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.875   0.918  -0.616  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.558   0.717  -2.396  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.306  -1.299  -2.819  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.102  -0.682  -1.976  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.631  -1.414  -0.864  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.096  -2.195  -0.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.750  -0.220   0.602  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.860  -0.617   2.401  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.394  -2.286   2.576  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.620  -1.640   0.988  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.205  -3.056   1.407  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.167  -2.076   1.853  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.921  -3.285   3.725  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.633  -6.841   4.997  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.821  -6.459   3.274  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.827  -5.620   4.506  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.540  -1.614   4.444  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.126  -3.222   5.892  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.286  -1.578   4.620  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.756  -0.929   6.155  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.393   0.160   4.932  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.468   0.072   6.490  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.252   1.403   5.605  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.332   0.772   5.117  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.768   0.214   2.878  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.066   1.334   2.944  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.661   2.099   3.636  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.493   2.239   1.590  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.074   3.001   1.428  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.962   0.862   0.982  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.770   0.503  -0.716  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.811   2.163  -0.129  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.135   1.539  -3.494  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5   35    2   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    8    9   35    6                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   12   13   33   10                                             
CONECT   12   11   53   54   55                                             
CONECT   13   11   35   56   14                                             
CONECT   14   13   15   57   58                                             
CONECT   15   16   14   59   60                                             
CONECT   16   17   15   61   33                                             
CONECT   17   30   18   16   19                                             
CONECT   18   17   62   63   64                                             
CONECT   19   17   20   65   66                                             
CONECT   20   25   21   19   67                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   68   69   70                                             
CONECT   24   22                                                            
CONECT   25   20   26   27   71                                             
CONECT   26   25   72                                                       
CONECT   27   29   28   30   25                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   76   77   78                                             
CONECT   30   17   31   79   27                                             
CONECT   31   30   32   80   81                                             
CONECT   32   31   33   82   83                                             
CONECT   33   11   32   16   34                                             
CONECT   34   33   84   85   86                                             
CONECT   35   13    7    4   87                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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 23 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
Lupa-20(29)-ene-2a,3b-diol 2-acetate	Generator
Lupa-20(29)-ene-2a,3b-diol 2-acetic acid	Generator
Lupa-20(29)-ene-2alpha,3beta-diol 2-acetic acid	Generator
Lupa-20(29)-ene-2α,3β-diol 2-acetate	Generator
Lupa-20(29)-ene-2α,3β-diol 2-acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₃

Average Mass

484.7650 Da

Monoisotopic Mass

484.39165 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate

Traditional Name

(1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(35-20(3)33)27(34)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,29+,30-,31+,32+/m0/s1

InChI Key

PLUCNGUFNCKKDY-BSWRRYCBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Salvia leriifolia	JEOL database	Choudhary, M. I., et al, Phytochem. Lett. 6, 139 (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	5.71	ALOGPS
logP	6.81	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-3.4	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	3	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	59.04 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102203082

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choudhary, M. I., et al. (2013). Choudhary, M. I., et al, Phytochem. Lett. 6, 139 (2013) . Phytochem..

Showing NP-Card for 2-acetoxylupeol (NP0042131)

MOL for NP0042131 (2-acetoxylupeol)

3D MOL for NP0042131 (2-acetoxylupeol)

3D SDF for NP0042131 (2-acetoxylupeol)

3D-SDF for NP0042131 (2-acetoxylupeol)

PDB for NP0042131 (2-acetoxylupeol)

3D PDB for NP0042131 (2-acetoxylupeol)

SMILES for NP0042131 (2-acetoxylupeol)

INCHI for NP0042131 (2-acetoxylupeol)

Structure for NP0042131 (2-acetoxylupeol)

3D Structure for NP0042131 (2-acetoxylupeol)