NP-MRD: Showing NP-Card for lupeol acetate (NP0194858)

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Record Information

Version

2.0

Created at

2022-09-04 12:36:34 UTC

Updated at

2022-09-04 12:36:34 UTC

NP-MRD ID

NP0194858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lupeol acetate

Description

Lupeol acetate, also known as 3-acetyllupeol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. lupeol acetate is found in Acmella radicans, Acourtia nana, Adenia hastata, Adenophora wawreana, Alstonia boonei, Ancathia igniaria, Aphanizomenon flos-aquae, Arctotis arctotoides, Artocarpus altilis, Artocarpus chama, Artocarpus nobilis, Austrobrickellia patens, Baccharoides anthelmintica, Balanophora fungosa, Balanophora harlandii, Balanophora indica, Bejaranoa balansae, Blainvillea acmella, Brachylaena discolor, Brachylaena huillensis, Brachylaena ramiflora, Buddleja officinalis, Caesalpinia pulcherrima, Calea jamaicensis, Calendula officinalis, Calostephane divaricata, Centaurea scoparia, Centipeda minima, Centrapalus pauciflorus, Chuquiraga ulicina, Cirsium palustre, Cnidoscolus elasticus, Cnidoscolus multilobus, Cnidoscolus urens, Cnidoscolus vitifolius, Coussarea paniculata, Cratystylis conocephala, Cyanthillium cinereum, Cynara sibthorpiana, Cyrtocymura scorpioides, Dasyphyllum diacanthoides, Dendrophthoe falcata, Dicoma anomala, Dracaena cinnabari, Echinops echinatus, Elateriospermum tapos, Elephantopus mollis, Eremanthus glomerulatus, Eremanthus mollis, Tabernaemontana divaricata, Erythrina sigmoidea, Ethulia conyzoides, Euphorbia altotibetica, Euphorbia aphylla, Euphorbia characias, Euphorbia dracunculoides, Euphorbia esula, Euphorbia granulata, Euphorbia larica, Euphorbia stygiana, Euptelea polyandra, Fagonia mollis, Ficus carica, Ficus cordata, Ficus macrophylla, Ficus mucuso, Ficus pumila, Florestina tripteris, Tabernaemontana odoratissima, Geigeria brevifolia, Scorzonera tomentosa, Nahuatlea hypoleuca, Guilandina bonduc, Haloxylon salicornicum, Haplocarpha lyrata, Heliopsis longipes, Hemidesmus indicus, Hieracium plumulosum, Hilliardiella aristata, Hymenopappus tenuifolius, Mesosphaerum suaveolens, Ixeridium dentatum, Ixeris chinensis, Lactuca indica, Lactuca sativa, Lepidaploa leptoclada, Lessingianthus mollissimus, Leucheria gayana, Liabum solidagineum, Liatris laevigata, Liatris microcephala, Madia sativa, Maquira coriacea, Mikania hookeriana, Mimusops elengi, Mutisia retrorsa, Neolitsea sericea, Orthopappus angustifolius, Pachylaena atriplicifolia, Paralychnophora bicolor, Paranephelius uniflorus, Pegolettia retrofracta, Pergularia daemia, Cryptolepis nigrescens, Phoenix dactylifera, Phyllanthus urinaria, Picris cyanocarpa, Picris hieracioides, Piptolepis ericoides, Planaltoa lychnophoroides, Plazia daphnoides, Pleiotaxis rugosa, Pluchea arguta, Plumbago zeylanica, Plumeria rubra, Pouteria torta, Proteopsis argentea, Pseudocyphellaria aurata, Psorospermum androsaemifolium, Pulicaria incisa, Ratibida columnifera, Reichardia tingitana, Rolandra fruticosa, Salvia cyanescens, Sambucus adnata, Sambucus nigra, Saussurea candicans, Scorzonera cretica, Senecio crassissimus, Solidago canadensis, Sonchus asper, Spiracantha cornifolia, Streptocaulon juventas, Synsepalum dulcificum, Tabernaemontana catharinensis, Tabernaemontana heterophylla, Tabernaemontana laeta, Tabernaemontana pachysiphon, Tabernaemontana ventricosa, Tamaulipa azurea, Taraxacum japonicum, Taraxacum platycarpum, Thevetia peruviana, Urmenetea atacamensis, Verbesina virginica, Vernonia chinensis, Vernonia colorata, Vernonia elaeagnifolia, Vernonia natalensis, Xerosicyos danguyi and Zanthoxylum ailanthoides. lupeol acetate was first documented in 2022 (PMID: 35289687). Based on a literature review a small amount of articles have been published on Lupeol acetate (PMID: 36041692) (PMID: 35705943) (PMID: 35673455) (PMID: 35630600).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214362D          

 34 38  0  0  1  0            999 V2000
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
 34  4  1  6  0  0  0
  7 34  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -2.2812    0.1164    0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6653   -0.8334    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.1281    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.0778    0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.3316    0.9530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1274    1.4775    1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -0.9256    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.9849    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.9986    0.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8899   -1.2725    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -2.3272   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7547   -3.1101   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3470   -3.1681    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3100    1.7427   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1223    1.7779   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4376    2.4171    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0302   -0.9210    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.7916    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -1.9573    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.2023    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -1.7982   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6456   -0.6929   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
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 22 21  1  0
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  4  5  1  0
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  7  8  1  1
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  4  2  1  0
  2  3  1  0
  2  1  2  3
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  7 34  1  0
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 34 86  1  6
  4 40  1  1
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  3 37  1  0
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  1 35  1  0
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 27 72  1  0
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 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
M  END


  Mrv1652309042214362D          

 34 38  0  0  1  0            999 V2000
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
 34  4  1  6  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194858

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
ODSSDTBFHAYYMD-YOJQYFTNSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.26002270598798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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-17-yl acetate

> <JCHEM_LOGP>
7.889171891333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.05980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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-17-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.344  -6.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.595  -5.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.884  -6.981   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   34                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   32                                             
CONECT   12   11                                                            
CONECT   13   11   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   11   33                                             
CONECT   33   32                                                            
CONECT   34   13    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
3-Acetyllupeol	Kegg
Lupeol acetic acid	Generator
3-Acetyllupeol, (3alpha)-isomer	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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-17-yl acetate

Traditional Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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-17-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

InChI Key

ODSSDTBFHAYYMD-YOJQYFTNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Acmella radicans	LOTUS Database	35616633
Acourtia nana	LOTUS Database	35616633
Adenia hastata	LOTUS Database	35616633
Adenophora wawreana	LOTUS Database	35616633
Alstonia boonei	LOTUS Database	35616633
Ancathia igniaria	LOTUS Database	35616633
Aphanizomenon flos-aquae	LOTUS Database	35616633
Arctotis arctotoides	LOTUS Database	35616633
Artocarpus altilis	LOTUS Database	35616633
Artocarpus chama	LOTUS Database	35616633
Artocarpus nobilis	LOTUS Database	35616633
Austrobrickellia patens	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Balanophora fungosa	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora indica	LOTUS Database	35616633
Bejaranoa balansae	LOTUS Database	35616633
Blainvillea acmella	LOTUS Database	35616633
Brachylaena discolor	LOTUS Database	35616633
Brachylaena huillensis	LOTUS Database	35616633
Brachylaena ramiflora	LOTUS Database	35616633
Buddleja officinalis	LOTUS Database	35616633
Caesalpinia pulcherrima	LOTUS Database	35616633
Calea jamaicensis	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Calostephane divaricata	LOTUS Database	35616633
Centaurea scoparia	LOTUS Database	35616633
Centipeda minima	LOTUS Database	35616633
Centrapalus pauciflorus	LOTUS Database	35616633
Chuquiraga ulicina	LOTUS Database	35616633
Cirsium palustre	LOTUS Database	35616633
Cnidoscolus elasticus	LOTUS Database	35616633
Cnidoscolus multilobus	LOTUS Database	35616633
Cnidoscolus urens	LOTUS Database	35616633
Cnidoscolus vitifolius	LOTUS Database	35616633
Coussarea paniculata	LOTUS Database	35616633
Cratystylis conocephala	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Cynara sibthorpiana	LOTUS Database	35616633
Cyrtocymura scorpioides	LOTUS Database	35616633
Dasyphyllum diacanthoides	LOTUS Database	35616633
Dendrophthoe falcata	LOTUS Database	35616633
Dicoma anomala	LOTUS Database	35616633
Dracaena cinnabari	LOTUS Database	35616633
Echinops echinatus	LOTUS Database	35616633
Elateriospermum tapos	LOTUS Database	35616633
Elephantopus mollis	LOTUS Database	35616633
Eremanthus glomerulatus	LOTUS Database	35616633
Eremanthus mollis	LOTUS Database	35616633
Ervatamia coronaria	LOTUS Database	35616633
Erythrina sigmoidea	LOTUS Database	35616633
Ethulia conyzoides	LOTUS Database	35616633
Euphorbia altotibetica	LOTUS Database	35616633
Euphorbia aphylla	LOTUS Database	35616633
Euphorbia characias	LOTUS Database	35616633
Euphorbia dracunculoides	LOTUS Database	35616633
Euphorbia esula	LOTUS Database	35616633
Euphorbia granulata	LOTUS Database	35616633
Euphorbia larica	LOTUS Database	35616633
Euphorbia stygiana	LOTUS Database	35616633
Euptelea polyandra	LOTUS Database	35616633
Fagonia mollis	LOTUS Database	35616633
Ficus carica	LOTUS Database	35616633
Ficus cordata	LOTUS Database	35616633
Ficus macrophylla	LOTUS Database	35616633
Ficus mucuso	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Florestina tripteris	LOTUS Database	35616633
Gabunia odoratissima	LOTUS Database	35616633
Geigeria brevifolia	LOTUS Database	35616633
Gelasia tomentosa	LOTUS Database	35616633
Gochnatia hypoleuca	LOTUS Database	35616633
Guilandina bonduc	LOTUS Database	35616633
Haloxylon salicornicum	LOTUS Database	35616633
Haplocarpha lyrata	LOTUS Database	35616633
Heliopsis longipes	LOTUS Database	35616633
Hemidesmus indicus	LOTUS Database	35616633
Hieracium plumulosum	LOTUS Database	35616633
Hilliardiella aristata	LOTUS Database	35616633
Hymenopappus tenuifolius	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Ixeridium dentatum	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Lactuca indica	LOTUS Database	35616633
Lactuca sativa	LOTUS Database	35616633
Lepidaploa leptoclada	LOTUS Database	35616633
Lessingianthus mollissimus	LOTUS Database	35616633
Leucheria gayana	LOTUS Database	35616633
Liabum solidagineum	LOTUS Database	35616633
Liatris laevigata	LOTUS Database	35616633
Liatris microcephala	LOTUS Database	35616633
Madia sativa	LOTUS Database	35616633
Maquira coriacea	LOTUS Database	35616633
Mikania hookeriana	LOTUS Database	35616633
Mimusops elengi	LOTUS Database	35616633
Mutisia retrorsa	LOTUS Database	35616633
Neolitsea sericea	LOTUS Database	35616633
Orthopappus angustifolius	LOTUS Database	35616633
Pachylaena atriplicifolia	LOTUS Database	35616633
Paralychnophora bicolor	LOTUS Database	35616633
Paranephelius uniflorus	LOTUS Database	35616633
Pegolettia retrofracta	LOTUS Database	35616633
Pergularia daemia	LOTUS Database	35616633
Periploca nigrescens	LOTUS Database	35616633
Phoenix dactylifera	LOTUS Database	35616633
Phyllanthus urinaria	LOTUS Database	35616633
Picris cyanocarpa	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Piptolepis ericoides	LOTUS Database	35616633
Planaltoa lychnophoroides	LOTUS Database	35616633
Plazia daphnoides	LOTUS Database	35616633
Pleiotaxis rugosa	LOTUS Database	35616633
Pluchea arguta	LOTUS Database	35616633
Plumbago zeylanica	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Pouteria torta	LOTUS Database	35616633
Proteopsis argentea	LOTUS Database	35616633
Pseudocyphellaria aurata	LOTUS Database	35616633
Psorospermum androsaemifolium	LOTUS Database	35616633
Pulicaria incisa	LOTUS Database	35616633
Ratibida columnaris	LOTUS Database	35616633
Reichardia tingitana (L.) Roth	LOTUS Database	35616633
Rolandra fruticosa	LOTUS Database	35616633
Salvia cyanescens	LOTUS Database	35616633
Sambucus adnata	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Saussurea candicans	LOTUS Database	35616633
Scorzonera cretica	LOTUS Database	35616633
Senecio crassissimus	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Sonchus asper	LOTUS Database	35616633
Spiracantha cornifolia	LOTUS Database	35616633
Streptocaulon juventas	LOTUS Database	35616633
Synsepalum dulcificum	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana heterophylla	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tabernaemontana pachysiphon	LOTUS Database	35616633
Tabernaemontana ventricosa	LOTUS Database	35616633
Tamaulipa azurea	LOTUS Database	35616633
Taraxacum japonicum	LOTUS Database	35616633
Taraxacum platycarpum	LOTUS Database	35616633
Thevetia peruviana	LOTUS Database	35616633
Urmenetea atacamensis	LOTUS Database	35616633
Verbesina virginica	LOTUS Database	35616633
Vernonia chinensis	LOTUS Database	35616633
Vernonia colorata	LOTUS Database	35616633
Vernonia elaeagnifolia	LOTUS Database	35616633
Vernonia natalensis	LOTUS Database	35616633
Xerosicyos danguyi	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:69744 )
Baccharane triterpenoids (C08630 )
Lupanes (C08630 )
Baccharane triterpenoids (LMPR0106130002 )

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	7.89	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00003750

Chemspider ID

83202

KEGG Compound ID

C08630

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1699861

References

General References

Nono Nono EC, Tsopmejio JP, Momeni J, Nkouam TF, Abdou JP, Choudhary MI, Nkengfack AE: A new flavone and a newly synthesized alkaloid from Lippia rugosa A. Chev (Verbenaceae). Nat Prod Res. 2022 Mar 15:1-9. doi: 10.1080/14786419.2022.2051706. [PubMed:35289687 ]
Mabuza JM, Kaiser M, Bapela MJ: In vitro antiplasmodial activity and cytotoxicity of extracts and chromatographic fractions of twigs from Pappea capensis EckI & Zeyh. (Sapindaceae). J Ethnopharmacol. 2022 Nov 15;298:115659. doi: 10.1016/j.jep.2022.115659. Epub 2022 Aug 28. [PubMed:36041692 ]
Terefe EM, Okalebo FA, Derese S, Langat MK, Mas-Claret E, Aljarba NH, Alkahtani S, Batiha GE, Ghosh A, El-Masry EA, Muriuki J: In vitro anti-HIV and cytotoxic effects of pure compounds isolated from Croton macrostachyus Hochst. Ex Delile. BMC Complement Med Ther. 2022 Jun 15;22(1):159. doi: 10.1186/s12906-022-03638-6. [PubMed:35705943 ]
Madiwalar VS, Dwivedi PSR, Patil A, Gaonkar SMN, Kumbhar VJ, Khanal P, Patil BM: Ficus benghalensis promotes the glucose uptake- Evidence with in silico and in vitro. J Diabetes Metab Disord. 2022 Feb 15;21(1):429-438. doi: 10.1007/s40200-022-00989-2. eCollection 2022 Jun. [PubMed:35673455 ]
Saddiq AA, Tag HM, Doleib NM, Salman AS, Hagagy N: Antimicrobial, Antigenotoxicity, and Characterization of Calotropis procera and Its Rhizosphere-Inhabiting Actinobacteria: In Vitro and In Vivo Studies. Molecules. 2022 May 13;27(10):3123. doi: 10.3390/molecules27103123. [PubMed:35630600 ]
LOTUS database [Link]

Showing NP-Card for lupeol acetate (NP0194858)

MOL for NP0194858 (lupeol acetate)

3D MOL for NP0194858 (lupeol acetate)

3D SDF for NP0194858 (lupeol acetate)

3D-SDF for NP0194858 (lupeol acetate)

PDB for NP0194858 (lupeol acetate)

3D PDB for NP0194858 (lupeol acetate)

SMILES for NP0194858 (lupeol acetate)

INCHI for NP0194858 (lupeol acetate)

Structure for NP0194858 (lupeol acetate)

3D Structure for NP0194858 (lupeol acetate)