NP-MRD: Showing NP-Card for (-)-T-muurolol (NP0034130)

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Record Information

Version

1.0

Created at

2021-06-20 17:56:52 UTC

Updated at

2021-08-20 00:00:29 UTC

NP-MRD ID

NP0034130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-T-muurolol

Provided By

JEOL Database JEOL Logo

Description

T-Muurolol, also known as 10-epi-a-muurolol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (-)-T-muurolol is found in Eupatorium adenophorum , Aglaia foveolata, Antidesma laciniatum, Arnica longifolia, Artemisia vulgaris, Austrobaileya scandens, Baccharis dracunculifolia, Baccharis linearifolia, Bouchardatia neurococca, Calocedrus macrolepis, Calypogeia muelleriana, Cananga odorata, Cedrela odorata, Chamaecyparis obtusa, Chiliadenus lopadusanus, Cinnamomum burmannii, Cistus albidus, Citrus limon , Cleistopholis patens, Clinopodium brownei, Corymbia citriodora, Croton hemiargyreus, Cunninghamia lanceolata, Daniellia oliveri, Dictyopteris divaricata, Drimys brasiliensis, Echinophora tournefortii, Ekimia bornmuelleri, Entandrophragma cylindricum, Grindelia hirsutula, Hamamelis virginiana, Hedychium spicatum, Schefflera taiwaniana, Homalomena aromatica, Mesosphaerum suaveolens, Jackiella javanica, Juniperus communis , Juniperus oxycedrus, Laurencia dendroidea, Lepechinia floribunda, Liquidambar styraciflua, Melia azadirach, Morina persica, Neolentinus lepideus, Ocimum basilicum , Pelargonium endlicherianum, Persea americana, Petasites hybridus , Petroselinum crispum , Pinus formosana, Pinus parviflora, Pinus sylvestris, Piper cernuum, Piper guineense, Polygala senega, Prangos uechtritzii, Psiadia altissima, Psidium salutare, Rhynchosia minima , Salvia syriaca, Saussurea involucrata, Scapania undulata, Schinus molle, Solanum tuberosum, Solidago canadensis, Streptomyces sp. M491, Thymus vulgaris , Turnera diffusa , Uvaria chamae and Vitex agnus-castus. It was first documented in 2012 (PMID: 23373215). Based on a literature review a significant number of articles have been published on T-Muurolol (PMID: 30654130) (PMID: 29697903) (PMID: 28905602) (PMID: 26790964) (PMID: 24956844) (PMID: 24079193).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119563D          

 42 43  0  0  0  0            999 V2000
    2.5642   -0.2296   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.1702   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.5975   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2615   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.2122    1.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843   -0.8148    1.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9480   -2.1689    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.2474    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.6325    2.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4634    1.6684    1.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0637    1.1829    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0260    2.2378   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0220    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.7679   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829    1.9462   -1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7842    1.4741   -2.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0134   -1.1918   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3180   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.5214   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.5370   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.1837   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.1139    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.0025    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.6506    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0753    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8505    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.9041    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.1593    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.7397    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.2427    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.0659    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.8727    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6091    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    2.3652    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.9237   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.2144   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.2786   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.2525   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.6780   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.4808   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3549   -3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.2606   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 14  4  1  0  0  0  0
  2  1  1  0  0  0  0
 14 38  1  6  0  0  0
 16  2  1  0  0  0  0
  4 21  1  1  0  0  0
 16 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  6  8  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 11 13  1  1  0  0  0
 16 41  1  0  0  0  0
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  3 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
  5 22  1  6  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
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  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  6 23  1  6  0  0  0
  7 24  1  0  0  0  0
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  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5642   -0.2296   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.1702   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.5975   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2615   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.2122    1.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843   -0.8148    1.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9480   -2.1689    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.2474    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.6325    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.6684    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.1829    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0260    2.2378   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0220    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.7679   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829    1.9462   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    1.4741   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.1918   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3180   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.5214   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.5370   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.1837   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.1139    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.0025    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.6506    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0753    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8505    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.9041    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.1593    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.7397    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.2427    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.0659    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.8727    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6091    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    2.3652    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.9237   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.2144   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.2786   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.2525   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.6780   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.4808   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3549   -3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.2606   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 14  4  1  0
  2  1  1  0
 14 38  1  6
 16  2  1  0
  4 21  1  1
 16 15  1  0
  5  6  1  0
  2  3  2  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
 14 15  1  0
 11 12  1  0
 14 11  1  0
 11 13  1  1
 16 41  1  0
 16 42  1  0
  3 20  1  0
 15 39  1  0
 15 40  1  0
  5 22  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END


  Mrv1652306202119563D          

 42 43  0  0  0  0            999 V2000
    2.5642   -0.2296   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.1702   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.5975   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2615   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.2122    1.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843   -0.8148    1.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9480   -2.1689    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.2474    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.6325    2.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4634    1.6684    1.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0637    1.1829    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0260    2.2378   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0220    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.7679   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829    1.9462   -1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7842    1.4741   -2.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0134   -1.1918   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3180   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.5214   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.5370   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.1837   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.1139    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.0025    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.6506    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0753    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8505    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.9041    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.1593    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.7397    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.2427    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.0659    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.8727    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6091    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    2.3652    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.9237   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.2144   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.2786   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.2525   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.6780   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.4808   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3549   -3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.2606   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 14  4  1  0  0  0  0
  2  1  1  0  0  0  0
 14 38  1  6  0  0  0
 16  2  1  0  0  0  0
  4 21  1  1  0  0  0
 16 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  6  8  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 11 13  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  3 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
  5 22  1  6  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  6 23  1  6  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
LHYHMMRYTDARSZ-AJNGGQMLSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.623990674603412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.538719954

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880059181230378

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.4305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5642   -0.2296   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.1702   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.5975   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2615   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.2122    1.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843   -0.8148    1.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9480   -2.1689    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.2474    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.6325    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.6684    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.1829    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0260    2.2378   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0220    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.7679   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829    1.9462   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    1.4741   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.1918   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3180   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.5214   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.5370   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.1837   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.1139    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.0025    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.6506    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0753    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8505    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.9041    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.1593    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.7397    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.2427    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.0659    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.8727    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6091    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    2.3652    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.9237   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.2144   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.2786   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.2525   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.6780   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.4808   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3549   -3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.2606   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 14  4  1  0
  2  1  1  0
 14 38  1  6
 16  2  1  0
  4 21  1  1
 16 15  1  0
  5  6  1  0
  2  3  2  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
 14 15  1  0
 11 12  1  0
 14 11  1  0
 11 13  1  1
 16 41  1  0
 16 42  1  0
  3 20  1  0
 15 39  1  0
 15 40  1  0
  5 22  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.564  -0.230  -3.219  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.474   0.170  -2.267  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.129  -0.598  -1.219  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.024  -0.262  -0.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.606   0.212   1.133  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.584  -0.815   1.794  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.948  -2.169   2.120  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.251  -0.247   3.054  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.530   0.633   2.086  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.463   1.668   1.463  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.064   1.183   0.140  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.026   2.238  -0.416  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.858   0.022   0.435  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.964   0.768  -0.867  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.183   1.946  -1.479  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.784   1.474  -2.570  0.00  0.00           C+0
HETATM   17  H   UNK     0       3.013  -1.192  -2.952  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.167  -0.318  -4.236  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.361   0.521  -3.221  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.651  -1.537  -1.050  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.549  -1.184  -0.075  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.205   1.114   0.940  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.403  -1.002   1.088  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.542  -2.651   1.227  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.144  -2.075   2.857  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.697  -2.850   2.539  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.063  -0.904   3.384  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.546  -0.159   3.887  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.682   0.740   2.859  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.116  -0.243   2.388  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.117   1.066   3.003  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.266   1.873   2.183  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.919   2.609   1.316  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.888   2.365   0.250  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.430   1.924  -1.386  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.548   3.214  -0.537  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.269  -0.279  -0.394  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.469   0.253  -1.700  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.862   2.678  -1.930  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.378   2.481  -0.704  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.227   1.355  -3.508  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.529   2.261  -2.739  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1   16    3                                                  
CONECT    3    2    4   20                                                  
CONECT    4    5   14   21    3                                             
CONECT    5    4    9    6   22                                             
CONECT    6    5    7    8   23                                             
CONECT    7    6   24   25   26                                             
CONECT    8    6   27   28   29                                             
CONECT    9    5   10   30   31                                             
CONECT   10    9   11   32   33                                             
CONECT   11   10   12   14   13                                             
CONECT   12   11   34   35   36                                             
CONECT   13   11   37                                                       
CONECT   14    4   38   15   11                                             
CONECT   15   16   14   39   40                                             
CONECT   16    2   15   41   42                                             
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
    2.5642   -0.2296   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.1702   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.5975   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2615   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.2122    1.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843   -0.8148    1.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9480   -2.1689    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.2474    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.6325    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.6684    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.1829    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0260    2.2378   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0220    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.7679   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829    1.9462   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    1.4741   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.1918   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3180   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.5214   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.5370   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.1837   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.1139    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.0025    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.6506    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0753    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8505    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.9041    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.1593    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.7397    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.2427    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.0659    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.8727    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6091    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    2.3652    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.9237   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.2144   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.2786   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.2525   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.6780   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.4808   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3549   -3.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.2606   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 14  4  1  0
  2  1  1  0
 14 38  1  6
 16  2  1  0
  4 21  1  1
 16 15  1  0
  5  6  1  0
  2  3  2  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
 14 15  1  0
 11 12  1  0
 14 11  1  0
 11 13  1  1
 16 41  1  0
 16 42  1  0
  3 20  1  0
 15 39  1  0
 15 40  1  0
  5 22  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
10-Epi-alpha-muurolol	ChEBI
alpha-Epi-muurolol	ChEBI
Epi-alpha-muurolol	ChEBI
10-Epi-a-muurolol	Generator
10-Epi-α-muurolol	Generator
a-Epi-muurolol	Generator
Α-epi-muurolol	Generator
Epi-a-muurolol	Generator
Epi-α-muurolol	Generator
1beta,10betaH-Cadin-4-en-10-ol	PhytoBank
1β,10βH-Cadin-4-en-10-ol	PhytoBank
(-)-T-Muurolol	PhytoBank
T-Muurolol	PhytoBank
(-)-tau-Muurolol	PhytoBank
tau-Muurolol	PhytoBank

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3663 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(1S,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

Traditional Name

(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H]

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

InChI Key

LHYHMMRYTDARSZ-AJNGGQMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ageratina adenophora	Plant	KNApSAcK
Aglaia foveolata	Plant	KNApSAcK
Antidesma laciniatum	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Atalantia guillauminii	KNApSAcK Database	22123792
Athrotaxis selaginoides	KNApSAcK Database	22123792
Austrobaileya scandens	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis linearifolia	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Brassica hirta	KNApSAcK Database	22123792
Calocedrus macrolepis	LOTUS Database	35616633
Calypogeia muelleriana	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Cedrela odorata	LOTUS Database	35616633
Cedrela toona	KNApSAcK Database	22123792
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaecyparis obtusa var.formosana	KNApSAcK Database	22123792
Chamaemelum nobile	KNApSAcK Database	22123792
Chiliadenus lopadusanus	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum illicioides	KNApSAcK Database	22123792
Cistus albidus	LOTUS Database	35616633
Cistus creticus	KNApSAcK Database	22123792
Citrus limon	Plant	KNApSAcK
Cleistopholis patens	LOTUS Database	35616633
Clinopodium brownei	LOTUS Database	35616633
Corymbia citriodora	LOTUS Database	35616633
Croton hemiargyreus	LOTUS Database	35616633
Cunninghamia lanceolata	LOTUS Database	35616633
Curcuma aeruginosa	KNApSAcK Database	22123792
Curcuma mangga	KNApSAcK Database	22123792
Daniellia oliveri	LOTUS Database	35616633
Dictyopteris divaricata	Chromalveolata	KNApSAcK
Drimys brasiliensis	LOTUS Database	35616633
Dysoxylum malabaricum	KNApSAcK Database	22123792
Echinophora tournefortii	LOTUS Database	35616633
Ekimia bornmuelleri	LOTUS Database	35616633
Entandrophragma cylindricum	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Guarea macrophylla ssp.tuberculata	KNApSAcK Database	22123792
Hamamelis virginiana	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Heptapleurum taiwanianum	LOTUS Database	35616633
Homalomena aromatica	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Jackiella javanica	-	KNApSAcK
Juniperus communis	Plant	KNApSAcK
Juniperus oxycedrus	LOTUS Database	35616633
Laurencia dendroidea	-	KNApSAcK
Lepechinia floribunda	LOTUS Database	35616633
Liquidambar styraciflua	LOTUS Database	35616633
Melia azedarach	Plant	KNApSAcK
Melissa officinalis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Morina persica	LOTUS Database	35616633
Neolentinus lepideus	LOTUS Database	35616633
Ocimum basilicum	Plant	KNApSAcK
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Petasites albus	KNApSAcK Database	22123792
Petasites hybridus	Plant	KNApSAcK
Petroselinum crispum	Plant	KNApSAcK
Peucedanum paniculatum L.	KNApSAcK Database	22123792
Phagnalon sordidum	KNApSAcK Database	22123792
Pimenta dioica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pinus formosana	Plant	KNApSAcK
Pinus mugo subsp. Mugo	KNApSAcK Database	22123792
Pinus parviflora	Plant	KNApSAcK
Pinus sibirica	KNApSAcK Database	22123792
Pinus sylvestris	LOTUS Database	35616633
Piper cernuum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper nigrum	KNApSAcK Database	22123792
Polygala senega	LOTUS Database	35616633
Prangos uechtritzii	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Psidium salutare	LOTUS Database	35616633
Rhynchosia minima	Plant	KNApSAcK
Salvia syriaca	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Scapania undulata	Plant	KNApSAcK
Schinus molle	LOTUS Database	35616633
Senecio vulgaris	KNApSAcK Database	22123792
Sinapis alba	FooDB	KNAPSACK
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Streptomyces sp. M491	JEOL database	Ding, L., et al, J. Nat. Prod. 72, 99 (2009)
Taiwania cryptomerioides	KNApSAcK Database	22123792
Thymus vulgaris	Plant	KNApSAcK
Turnera diffusa	Plant	KNApSAcK
Uvaria chamae	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Zanthoxylum armatum	KNApSAcK Database	22123792

Species Where Detected

Species Name	Source	Reference
Streptomyces sp.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	303.00 to 305.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	9.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.945 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	3.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.43 m³·mol⁻¹	ChemAxon
Polarizability	27.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

FDB015570

KNApSAcK ID

C00020154

Chemspider ID

2341413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132906

Good Scents ID

rw1103341

References

General References

Khoury M, El Beyrouthy M, Ouaini N, Eparvier V, Stien D: Hirtellina lobelii DC. essential oil, its constituents, its combination with antimicrobial drugs and its mode of action. Fitoterapia. 2019 Mar;133:130-136. doi: 10.1016/j.fitote.2019.01.001. Epub 2019 Jan 14. [PubMed:30654130 ]
Rinkel J, Litzenburger M, Bernhardt R, Dickschat JS: An Isotopic Labelling Strategy to Study Cytochrome P450 Oxidations of Terpenes. Chembiochem. 2018 Jul 16;19(14):1498-1501. doi: 10.1002/cbic.201800215. Epub 2018 Jun 7. [PubMed:29697903 ]
Ye J, Xiao MT, Zan K, Huang YY, Zhang XQ: [Sesquiterpenoids from rhizome of Homalomena occulta]. Zhongguo Zhong Yao Za Zhi. 2016 Jul;41(14):2655-2659. doi: 10.4268/cjcmm20161415. [PubMed:28905602 ]
Li D, Jiang YY, Jin ZM, Li HY, Xie HJ, Wu B, Wang KW: Isolation and absolute configurations of diastereomers of 8alpha-hydroxy-T-muurolol and (1alpha,6beta,7beta)-cadinane-4-en-8alpha,10alpha-diol from Chimonanthus salicifolius. Phytochemistry. 2016 Feb;122:294-300. doi: 10.1016/j.phytochem.2016.01.005. Epub 2016 Jan 11. [PubMed:26790964 ]
Shao M, Wang Y, Jian YQ, Sun XG, Huang XJ, Zhang XQ, Ye WC: [Chemical constituents of leaves of Psidium guajava]. Zhongguo Zhong Yao Za Zhi. 2014 Mar;39(6):1024-9. [PubMed:24956844 ]
Zito P, Sajeva M, Scirica E, Bruno M, Rosselli S, Maggio A, Senatore F: Essential oils of Chiliadenus lopadusanus (Asteraceae). Nat Prod Commun. 2013 Aug;8(8):1159-62. [PubMed:24079193 ]
Liu HX, Chen K, Sun QY, Yang FM, Hu GW, Wang YH, Long CL: Nudibaccatumone, a trimer comprising a phenylpropanoid and two sesquiterpene moieties from Piper nudibaccatum. J Nat Prod. 2013 Apr 26;76(4):732-6. doi: 10.1021/np300703u. Epub 2013 Apr 1. [PubMed:23544451 ]
Zhang PP, Gao SS, Zhang TT, Chen JC, Duan HQ, Fang JB: [Sesquiterpenes from stem of Schisandra glaucescens]. Zhongguo Zhong Yao Za Zhi. 2012 Nov;37(22):3426-9. [PubMed:23373215 ]
Policegoudra RS, Goswami S, Aradhya SM, Chatterjee S, Datta S, Sivaswamy R, Chattopadhyay P, Singh L: Bioactive constituents of Homalomena aromatica essential oil and its antifungal activity against dermatophytes and yeasts. J Mycol Med. 2012 Mar;22(1):83-7. doi: 10.1016/j.mycmed.2011.10.007. Epub 2011 Dec 28. [PubMed:23177818 ]
Zhu L, Zhu SM, Tian YJ: Antioxidant and antimicrobial activities of essential oil and extracts of Saurauia lantsangensis hu root. Z Naturforsch C J Biosci. 2012 May-Jun;67(5-6):282-90. doi: 10.1515/znc-2012-5-607. [PubMed:22888533 ]
Ding, L., et al. (2009). Ding, L., et al, J. Nat. Prod. 72, 99 (2009). J. Nat. Prod..

Showing NP-Card for (-)-T-muurolol (NP0034130)

MOL for NP0034130 ((-)-T-muurolol)

3D MOL for NP0034130 ((-)-T-muurolol)

3D SDF for NP0034130 ((-)-T-muurolol)

3D-SDF for NP0034130 ((-)-T-muurolol)

PDB for NP0034130 ((-)-T-muurolol)

3D PDB for NP0034130 ((-)-T-muurolol)

SMILES for NP0034130 ((-)-T-muurolol)

INCHI for NP0034130 ((-)-T-muurolol)

Structure for NP0034130 ((-)-T-muurolol)

3D Structure for NP0034130 ((-)-T-muurolol)