NP-MRD: Showing NP-Card for longifolene (NP0030167)

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Record Information

Version

2.0

Created at

2021-06-19 21:35:45 UTC

Updated at

2021-06-29 23:57:59 UTC

NP-MRD ID

NP0030167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

longifolene

Provided By

JEOL Database JEOL Logo

Description

(-)-Longifolene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (-)-longifolene is considered to be an isoprenoid. longifolene is found in Abies magnifica, Abies nordmanniana, Abies pinsapo, Abies sibirica, Achyrospermum africanum, Aglaia odoratissima, Aloysia citrodora, Aristolochia elegans, Artemisia sericea, Artemisia xerophytica, Arum maculatum, Asarum asperum, Azadirachta indica, Bellardia trixago, Cochliobolus sativus, Bupleurum chinense, Cedrela fissilis, Cedrus libani , Chamaecyparis obtusa, Chamaecyparis pisifera, Cistus creticus, Citrus aurantium, Cryptomeria japonica, Cynara cardunculus, Dacrydium cupressinum, Frullania congesta, Gnephosis arachnoidea, Halocarpus bidwillii, Halocarpus biformis, Herbertus dicranus, Herbertus sakuraii, Inula helenium, Juniperus communis, Juniperus communis L. , Juniperus rigida, Manoao colensoi, Larix gmelinii, Larix gmelinii, Larix occidentalis, Larix sibirica, Lepechinia chamaedryoides, Leplaea cedrata, Lippia chevalieri, Marsupella emarginata, Melaleuca leucadendra L. , Metacalypogeia alternifolia, Mosla chinensis, Myrrhis odorata, Nigella sativa, Nigella sativa L , Ocimum americanum , Ocimum gratissimum, Picea abies, Picea glehnii, Picea koraiensis, Pinus brutia, Pinus densiflora, Pinus eldarica, Pinus elliottii, Pinus halepensis , Pinus heldreichii, Pinus kochiana, Pinus leiophylla, Pinus longifolia , Pinus massoniana, Pinus mugo subsp. Mugo , Pinus pallasiana, Pinus palustris , Pinus ponderosa, Pinus pumila, Pinus sibirica, Pinus sosnowskyi, Pinus sylvestris, Pinus sylvestris L.var.sylvestris. , Pinus thunbergi, Pinus thunbergii, Prumnopitys andina, Psiadia altissima, Rhaponticum carthamoides , Rhododendron mucronulatum, Schisandra chinensis , Sideritis tragoriganum, Solanum agrimoniifolium, Taiwania cryptomerioides, Theobroma simiarum, Trifolium pratense, Zanthoxylum kauaense, Zanthoxylum zanthoxyloides, Zea mays and Zingiber officinale . longifolene was first documented in 2020 (PMID: 33879446). Based on a literature review very few articles have been published on (-)-longifolene (PMID: 34214299) (PMID: 34212625) (PMID: 34072723) (PMID: 33842780).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123353D          

 39 41  0  0  0  0            999 V2000
   -3.0114   -1.0460    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8056    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5681    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -2.3968    1.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9407   -1.3292    2.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4572   -0.0026    1.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4368   -0.4652    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1876    0.5471   -0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940    1.3591   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.2371   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.5225   -0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9579    2.3828    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5011    1.7095    1.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0441    0.2691    2.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    0.0253    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.8381    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4607    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1653   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -3.1246    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.9396    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.4709    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.3846    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8306    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.9476    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.7074   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.8630   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.1216   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.7791   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.4378   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.9661   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.2052   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.9950   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.2779    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.7611    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.7398    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.3638    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.5801    4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0322    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.3591    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14  2  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  3  7  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  8 11  1  0  0  0  0
 14 15  1  1  0  0  0
 13 14  1  0  0  0  0
  8  9  1  6  0  0  0
  6 14  1  0  0  0  0
  8 10  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
  7 24  1  6  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
  6 23  1  6  0  0  0
  3 18  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.0114   -1.0460    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8056    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5681    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -2.3968    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -1.3292    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.0026    1.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4368   -0.4652    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1876    0.5471   -0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940    1.3591   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.2371   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.5225   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    2.3828    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.7095    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.2691    2.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    0.0253    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.8381    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4607    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1653   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -3.1246    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.9396    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.4709    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.3846    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8306    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.9476    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.7074   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.8630   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.1216   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.7791   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.4378   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.9661   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.2052   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.9950   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.2779    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.7611    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.7398    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.3638    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.5801    4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0322    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.3591    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14  2  1  0
  2  3  1  0
 12 13  1  0
  6  5  1  0
 11 12  1  0
  3  4  1  0
  5  4  1  0
  3  7  1  0
  7  6  1  0
  2  1  2  3
  8 11  1  0
 14 15  1  1
 13 14  1  0
  8  9  1  6
  6 14  1  0
  8 10  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
  7 24  1  6
 13 35  1  0
 13 36  1  0
  6 23  1  6
  3 18  1  6
  5 21  1  0
  5 22  1  0
  4 19  1  0
  4 20  1  0
  1 16  1  0
  1 17  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END


  Mrv1652306192123353D          

 39 41  0  0  0  0            999 V2000
   -3.0114   -1.0460    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8056    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5681    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -2.3968    1.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9407   -1.3292    2.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4572   -0.0026    1.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4368   -0.4652    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1876    0.5471   -0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940    1.3591   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.2371   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.5225   -0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9579    2.3828    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5011    1.7095    1.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0441    0.2691    2.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    0.0253    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.8381    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4607    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1653   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -3.1246    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.9396    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.4709    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.3846    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8306    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.9476    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.7074   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.8630   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.1216   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.7791   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.4378   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.9661   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.2052   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.9950   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.2779    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.7611    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.7398    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.3638    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.5801    4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0322    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.3591    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14  2  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  3  7  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  8 11  1  0  0  0  0
 14 15  1  1  0  0  0
 13 14  1  0  0  0  0
  8  9  1  6  0  0  0
  6 14  1  0  0  0  0
  8 10  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
  7 24  1  6  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
  6 23  1  6  0  0  0
  3 18  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1

> <INCHI_KEY>
PDSNLYSELAIEBU-XPCVCDNBSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406961109220862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.159091856666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.6219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.0114   -1.0460    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8056    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5681    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -2.3968    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -1.3292    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.0026    1.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4368   -0.4652    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1876    0.5471   -0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940    1.3591   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.2371   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.5225   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    2.3828    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.7095    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.2691    2.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    0.0253    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.8381    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4607    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1653   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -3.1246    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.9396    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.4709    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.3846    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8306    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.9476    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.7074   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.8630   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.1216   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.7791   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.4378   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.9661   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.2052   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.9950   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.2779    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.7611    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.7398    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.3638    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.5801    4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0322    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.3591    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14  2  1  0
  2  3  1  0
 12 13  1  0
  6  5  1  0
 11 12  1  0
  3  4  1  0
  5  4  1  0
  3  7  1  0
  7  6  1  0
  2  1  2  3
  8 11  1  0
 14 15  1  1
 13 14  1  0
  8  9  1  6
  6 14  1  0
  8 10  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
  7 24  1  6
 13 35  1  0
 13 36  1  0
  6 23  1  6
  3 18  1  6
  5 21  1  0
  5 22  1  0
  4 19  1  0
  4 20  1  0
  1 16  1  0
  1 17  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.011  -1.046   1.124  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.703  -0.806   1.276  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.596  -1.568   0.579  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.134  -2.397   1.660  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.941  -1.329   2.428  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.457  -0.003   1.781  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.437  -0.465   0.299  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.188   0.547  -0.851  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.494   1.359  -1.051  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.051  -0.237  -2.164  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.997   1.523  -0.683  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.958   2.383   0.568  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.501   1.710   1.820  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.044   0.269   2.141  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.376   0.025   3.630  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.365  -1.838   0.471  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.760  -0.461   1.648  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.914  -2.165  -0.277  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.815  -3.125   1.204  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.555  -2.940   2.316  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.013  -1.471   2.244  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.798  -1.385   3.510  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.129   0.831   2.003  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.398  -0.948   0.055  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.320   0.707  -1.360  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.813   1.863  -0.133  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.374   2.122  -1.829  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.002  -0.779  -2.143  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.081   0.438  -3.028  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.748  -0.966  -2.344  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.999   2.205  -1.545  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.956   0.995  -0.747  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.569   3.278   0.389  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.051   2.761   0.761  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.598   1.740   1.775  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.232   2.364   2.661  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.688   0.580   4.277  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.331  -1.032   3.911  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.394   0.359   3.866  0.00  0.00           H+0
CONECT    1    2   16   17                                                  
CONECT    2   14    3    1                                                  
CONECT    3    2    4    7   18                                             
CONECT    4    3    5   19   20                                             
CONECT    5    6    4   21   22                                             
CONECT    6    5    7   14   23                                             
CONECT    7    8    3    6   24                                             
CONECT    8    7   11    9   10                                             
CONECT    9    8   25   26   27                                             
CONECT   10    8   28   29   30                                             
CONECT   11   12    8   31   32                                             
CONECT   12   13   11   33   34                                             
CONECT   13   12   14   35   36                                             
CONECT   14    2   15   13    6                                             
CONECT   15   14   37   38   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
   -3.0114   -1.0460    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8056    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5681    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -2.3968    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -1.3292    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.0026    1.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4368   -0.4652    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1876    0.5471   -0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940    1.3591   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.2371   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.5225   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    2.3828    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.7095    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.2691    2.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    0.0253    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.8381    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4607    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1653   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -3.1246    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.9396    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.4709    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.3846    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8306    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.9476    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.7074   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.8630   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.1216   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.7791   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.4378   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.9661   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.2052   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.9950   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.2779    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.7611    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.7398    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.3638    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.5801    4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0322    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.3591    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14  2  1  0
  2  3  1  0
 12 13  1  0
  6  5  1  0
 11 12  1  0
  3  4  1  0
  5  4  1  0
  3  7  1  0
  7  6  1  0
  2  1  2  3
  8 11  1  0
 14 15  1  1
 13 14  1  0
  8  9  1  6
  6 14  1  0
  8 10  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
  7 24  1  6
 13 35  1  0
 13 36  1  0
  6 23  1  6
  3 18  1  6
  5 21  1  0
  5 22  1  0
  4 19  1  0
  4 20  1  0
  1 16  1  0
  1 17  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,3AS,4R,8ar)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene	ChEBI

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane

Traditional Name

(1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1

InChI Key

PDSNLYSELAIEBU-XPCVCDNBSA-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
Abies magnifica	LOTUS Database	35616633
Abies nordmanniana	LOTUS Database	35616633
Abies pinsapo	LOTUS Database	35616633
Abies sibirica	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Aglaia odoratissima	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Artemisia sericea	LOTUS Database	35616633
Artemisia xerophytica	LOTUS Database	35616633
Arum maculatum	LOTUS Database	35616633
Asarum asperum	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Bartsia trixago	LOTUS Database	35616633
Bipolaris sorokiniana	Fungi	KNApSAcK
Bupleurum chinense	Plant	KNApSAcK
Cannabis sativa	CannabisDB	Not Available
Cedrela fissilis	LOTUS Database	35616633
Cedrus libani	Plant	KNApSAcK
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaecyparis pisifera	LOTUS Database	35616633
Cistus creticus	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cryptomeria japonica	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Dacrydium cupressinum	LOTUS Database	35616633
Frullania congesta	Plant	KNApSAcK
Gnephosis arachnoidea	LOTUS Database	35616633
Halocarpus bidwillii	LOTUS Database	35616633
Halocarpus biformis	LOTUS Database	35616633
Herbertus dicranus	LOTUS Database	35616633
Herbertus sakuraii	Plant	KNApSAcK
Illicium verum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Inula helenium	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus communis L.	Plant	KNApSAcK
Juniperus rigida	LOTUS Database	35616633
Lagarostrobos colensoi	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix occidentalis	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Leplaea cedrata	LOTUS Database	35616633
Lippia chevalieri	Plant	KNApSAcK
Marsupella emarginata	Plant	KNApSAcK
Melaleuca leucadendra L.	Plant	KNApSAcK
Metacalypogeia alternifolia	LOTUS Database	35616633
Mosla chinensis	LOTUS Database	35616633
Myrrhis odorata	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Nigella sativa L	Plant	KNApSAcK
Ocimum americanum	Plant	KNApSAcK
Ocimum gratissimum	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pinus brutia	LOTUS Database	35616633
Pinus densiflora	LOTUS Database	35616633
Pinus eldarica	Plant	KNApSAcK
Pinus elliottii	LOTUS Database	35616633
Pinus halepensis	Plant	KNApSAcK
Pinus heldreichii	LOTUS Database	35616633
Pinus kochiana	Plant	KNApSAcK
Pinus leiophylla	LOTUS Database	35616633
Pinus longifolia	Plant	KNApSAcK
Pinus massoniana	LOTUS Database	35616633
Pinus mugo subsp. Mugo	Plant	KNApSAcK
Pinus pallasiana	Plant	KNApSAcK
Pinus palustris	Plant	KNApSAcK
Pinus ponderosa	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sibirica	Plant	KNApSAcK
Pinus sosnowskyi	Plant	KNApSAcK
Pinus sylvestris	LOTUS Database	35616633
Pinus sylvestris L.var.sylvestris.	Plant	KNApSAcK
Pinus thunbergi	Plant	KNApSAcK
Pinus thunbergii	LOTUS Database	35616633
Prumnopitys andina	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Rhaponticum carthamoides	Plant	KNApSAcK
Rhododendron mucronulatum	LOTUS Database	35616633
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Scapania undulata	KNApSAcK Database	22123792
Schisandra chinensis	Plant	KNApSAcK
Sideritis tragoriganum	LOTUS Database	35616633
Solanum agrimoniifolium	LOTUS Database	35616633
Taiwania cryptomerioides	Plant	KNApSAcK
Theobroma simiarum	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633
Zanthoxylum kauaense	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	Plant	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Helminthosporium sativum	KNApSAcK Database	22123792
Helminthosporium setariae	KNApSAcK Database	22123792
Helminthosporium victoriae	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

Substituents

Longifolane or isolongifolane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

longifolene (CHEBI:49286 )
Longifolane sesquiterpenoids (LMPR0103500018 )

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	4.65	ALOGPS
logP	4.16	ChemAxon
logS	-5.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.62 m³·mol⁻¹	ChemAxon
Polarizability	25.41 Å³	ChemAxon
Number of Rings	3	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

Not Available

KNApSAcK ID

C00024004

Chemspider ID

1013315

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

49286

Good Scents ID

Not Available

References

General References

Nurhan AD, Gani MA, Budiatin AS, Siswodihardjo S, Khotib J: Molecular docking studies of Nigella sativa L and Curcuma xanthorrhiza Roxb secondary metabolites against histamine N-methyltransferase with their ADMET prediction. J Basic Clin Physiol Pharmacol. 2021 Jun 25;32(4):795-802. doi: 10.1515/jbcpp-2020-0425. [PubMed:34214299 ]
Han DB, Chen XR, Zhou FC, Chen XH, Wu XX, Zhao M: [Control effect of blue light on Bemisia tabaci]. Ying Yong Sheng Tai Xue Bao. 2021 Jun;32(6):2191-2198. doi: 10.13287/j.1001-9332.202106.038. [PubMed:34212625 ]
Yang J, Choi WS, Kim KJ, Eom CD, Park MJ: Investigation of Active Anti-Inflammatory Constituents of Essential Oil from Pinus koraiensis (Sieb. et Zucc.) Wood in LPS-Stimulated RBL-2H3 Cells. Biomolecules. 2021 May 31;11(6). pii: biom11060817. doi: 10.3390/biom11060817. [PubMed:34072723 ]
Khalil HE, Shaikh S, Rizvi SMD, Moin A, Lila ASA, Shehata TM, Elsewedy HS: Dual-targeting potential of active constituents of Nigella sativa against FimH and CTX-M-15: A plausible therapeutic strategy against drug-resistant uropathogenic strains. Pak J Pharm Sci. 2020 Nov;33(6(Supplementary)):2847-2857. [PubMed:33879446 ]
Zhao S, Lin G, Duan W, Zhang Q, Huang Y, Lei F: Design, Synthesis, and Antifungal Activity of Novel Longifolene-Derived Diacylhydrazine Compounds. ACS Omega. 2021 Mar 24;6(13):9104-9111. doi: 10.1021/acsomega.1c00217. eCollection 2021 Apr 6. [PubMed:33842780 ]
Subramaniam, G., et al. (2006). Subramaniam, G., et al, Magn. Reson. Chem. 44, 1118 (2006). Mag. Reson. Chem..

Showing NP-Card for longifolene (NP0030167)

MOL for NP0030167 (longifolene)

3D MOL for NP0030167 (longifolene)

3D SDF for NP0030167 (longifolene)

3D-SDF for NP0030167 (longifolene)

PDB for NP0030167 (longifolene)

3D PDB for NP0030167 (longifolene)

SMILES for NP0030167 (longifolene)

INCHI for NP0030167 (longifolene)

Structure for NP0030167 (longifolene)

3D Structure for NP0030167 (longifolene)