NP-MRD: Showing NP-Card for Cis-Calamenene (NP0006800)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:43:56 UTC

Updated at

2021-07-15 16:55:50 UTC

NP-MRD ID

NP0006800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cis-Calamenene

Provided By

NPAtlas

Description

1-S-cis-Calamenene, also known as calamenene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cis-Calamenene is found in Abies pinsapo, Agathosma betulina, Aloysia gratissima, Alpinia latilabris, Anethum graveolens, Aristolochia debilis, Artemisia alba, Artemisia judaica, Artemisia sericea, Artemisia xerophytica, Aster scaber, Baccharis dracunculifolia, Bazzania trilobata, Bazzania trilobata L., Bupleurum gibraltaricum, Chamaecyparis nootkatensis , Calypogeia muelleriana, Cananga odorata, Cedrela odorata, Chamaecyparis lawsoniana, Chamaecyparis pisifera, Chromolaena odorata, Cinnamomum burmannii, Cinnamomum parthenoxylon, Cistus incanus, Citrus hystrix, Cleistopholis patens, Cryptomeria japonica, Curcuma pierreana, Cymbopogon martinii, Cyperus alopecuroides, Cyperus rotundus , Dendropanax trifidus, Eremophila drummondii, Gymnodinium nagasakiense, Herbertus dicranus, Hexalobus crispiflorus, Humulus lupulus, Hypericum coris, Hypericum lysimachioides, Hypericum perforatum, Hyptis glomerata, Juniperus jaliscana, Kunzea salina, Larix gmelinii, Larix gmelinii, Larix sibirica, Lavandula latifolia, Phyla nodiflora, Liquidambar styraciflua, Lophocolea heterophylla, Mastigophora diclados, Melaleuca alternifolia, Nepeta racemosa, Ocimum basilicum, Osbornia octodonta, Pectis brevipedunculata, Pelargonium quercifolium, Picea koraiensis, Pimenta dioica, Pimenta racemosa, Pinus sylvestris, Piper fimbriulatum, Piper guineense, Piper nigrum , Antillogorgia americana, Salvia absconditiflora, Salvia caespitosa, Salvia cuspidata, Salvia dorisiana, Schinus molle, Schistochila aligera, Scutellaria lateriflora, Scytosiphon lomentaria, Sequoiadendron giganteum, Sideritis athoa, Sideritis tragoriganum, Stevia rebaudiana, Streptomyces, Swertia japonica, Syzygium aromaticum, Syzygium nervosum, Tambourissa leptophylla, Tanacetum vulgare, Tasmannia lanceolata, Tordylium apulum, Trigonella foenum-graecum, Uvaria chamae, Widdringtonia whytei, Xylopia parviflora and Zingiber officinale . Based on a literature review very few articles have been published on 1-S-cis-Calamenene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 37 38  0  0  0  0            999 V2000
   -1.8226    3.6207   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1813   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.4020   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.0684   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.4585    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3573    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.6796   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.3207    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.4145   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4461   -0.5395    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6217    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6272   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0448   -2.5069    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.8920    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342   -2.6746   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.9220   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.8149   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.2027    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.8207   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.5735    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    2.3111   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.6198   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.1238    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.0676    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1622   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8144    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.5147    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4698    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.3920   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.1205   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.5023   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.6723    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.0648    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5856   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -3.7467   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3654   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.8226    3.6207   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1813   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.4020   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.0684   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.4585    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3573    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.6796   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.3207    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.4145   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4461   -0.5395    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6217    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6272   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -2.5069    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.8920    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342   -2.6746   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.9220   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.8149   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.2027    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.8207   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.5735    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    2.3111   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.6198   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.1238    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.0676    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1622   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8144    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.5147    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4698    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.3920   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.1205   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.5023   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.6723    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.0648    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5856   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -3.7467   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3654   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  1
  9 23  1  6
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv1652306242118353D          

 37 38  0  0  0  0            999 V2000
   -1.8226    3.6207   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1813   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.4020   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.0684   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.4585    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3573    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.6796   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.3207    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.4145   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4461   -0.5395    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6217    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6272   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0448   -2.5069    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.8920    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342   -2.6746   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.9220   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.8149   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.2027    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.8207   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.5735    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    2.3111   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.6198   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.1238    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.0676    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1622   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8144    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.5147    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4698    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.3920   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.1205   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.5023   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.6723    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.0648    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5856   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -3.7467   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3654   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])=C2C(=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1

> <INCHI_KEY>
PGTJIOWQJWHTJJ-STQMWFEESA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.341

> <EXACT_MASS>
202.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.711520611334926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.244547365333334

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.8282

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.8226    3.6207   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1813   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.4020   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.0684   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.4585    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3573    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.6796   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.3207    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.4145   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4461   -0.5395    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6217    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6272   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -2.5069    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.8920    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342   -2.6746   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.9220   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.8149   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.2027    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.8207   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.5735    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    2.3111   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.6198   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.1238    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.0676    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1622   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8144    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.5147    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4698    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.3920   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.1205   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.5023   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.6723    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.0648    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5856   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -3.7467   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3654   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  1
  9 23  1  6
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.823   3.621  -0.763  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.710   2.181  -0.446  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.842   1.402  -0.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.651   0.068  -0.048  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.392  -0.459   0.141  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.247   0.357   0.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.425   1.680  -0.262  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.046  -0.321   0.252  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.269   0.415  -0.123  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.446  -0.540   0.188  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.550   1.622   0.750  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.919  -1.627  -0.534  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.045  -2.507   0.330  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.300  -1.892   0.447  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.234  -2.675  -0.489  0.00  0.00           C+0
HETATM   16  H   UNK     0      -2.844   3.922  -1.019  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.162   3.815  -1.636  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.417   4.203   0.109  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.837   1.821  -0.495  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.526  -0.574   0.039  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.445   2.311  -0.353  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.079  -0.574   1.354  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.314   0.620  -1.196  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.247  -1.124   1.101  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.354   0.068   0.383  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.685  -1.162  -0.699  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.796   1.814   1.516  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.516   1.515   1.333  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.763   2.470   0.066  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.410  -1.392  -1.475  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.889  -2.120  -0.686  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.015  -3.502  -0.174  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.535  -2.672   1.322  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.696  -2.065   1.471  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.281  -2.586  -0.193  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.903  -3.747  -0.396  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.034  -2.365  -1.542  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2   21                                                  
CONECT    8    6    9   12   22                                             
CONECT    9    8   10   11   23                                             
CONECT   10    9   24   25   26                                             
CONECT   11    9   27   28   29                                             
CONECT   12    8   13   30   31                                             
CONECT   13   12   14   32   33                                             
CONECT   14   13   15    5   34                                             
CONECT   15   14   35   36   37                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

RDKit          3D

37 38  0  0  0  0  0  0  0  0999 V2000
   -1.8226    3.6207   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1813   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.4020   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.0684   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.4585    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3573    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.6796   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.3207    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.4145   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4461   -0.5395    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6217    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6272   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -2.5069    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.8920    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342   -2.6746   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.9220   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.8149   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.2027    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.8207   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.5735    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    2.3111   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.6198   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.1238    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.0676    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1622   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8144    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.5147    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4698    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.3920   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.1205   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.5023   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.6723    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.0648    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5856   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -3.7467   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -2.3654   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  1
  9 23  1  6
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Calamenene	HMDB
(7R,10R)-Calamenene	HMDB

Chemical Formula

C₁₅H₂₂

Average Mass

202.3410 Da

Monoisotopic Mass

202.17215 Da

IUPAC Name

(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

Traditional Name

(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC[C@H](C)C2=C1C=C(C)C=C2

InChI Identifier

InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1

InChI Key

PGTJIOWQJWHTJJ-STQMWFEESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Abies pinsapo	LOTUS Database	35616633
Agathosma betulina	LOTUS Database	35616633
Aloysia gratissima	LOTUS Database	35616633
Alpinia latilabris	LOTUS Database	35616633
Anethum graveolens	LOTUS Database	35616633
Aristolochia debilis	LOTUS Database	35616633
Artemisia alba	LOTUS Database	35616633
Artemisia judaica	LOTUS Database	35616633
Artemisia sericea	LOTUS Database	35616633
Artemisia xerophytica	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Bazzania trilobata	LOTUS Database	35616633
Bazzania trilobata L.	Plant	KNApSAcK
Bupleurum gibraltaricum	LOTUS Database	35616633
Callitropsis nootkatensis	Plant	KNApSAcK
Calypogeia muelleriana	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Cedrela odorata	LOTUS Database	35616633
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chamaecyparis pisifera	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Citrus hystrix	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Curcuma pierreana	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Cyperus alopecuroides	Plant	KNApSAcK
Cyperus rotundus	Plant	KNApSAcK
Dendropanax trifidus	LOTUS Database	35616633
Eremophila drummondii	Plant	KNApSAcK
Gymnodinium nagasakiense	LOTUS Database	35616633
Herbertus dicranus	LOTUS Database	35616633
Hexalobus crispiflorus	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hypericum coris	LOTUS Database	35616633
Hypericum lysimachioides	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Hyptis glomerata	LOTUS Database	35616633
Juniperus jaliscana	LOTUS Database	35616633
Kunzea salina	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lavandula latifolia	LOTUS Database	35616633
Lippia nodiflora	LOTUS Database	35616633
Liquidambar styraciflua	LOTUS Database	35616633
Lophocolea heterophylla	LOTUS Database	35616633
Mastigophora diclados	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Nepeta racemosa	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Pectis brevipedunculata	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pimenta dioica	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper fimbriulatum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper nigrum L.	Plant	KNApSAcK
Pseudopterogorgia americana	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia cuspidata	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Schistochila aligera	LOTUS Database	35616633
Scutellaria lateriflora	LOTUS Database	35616633
Scytosiphon lomentaria	LOTUS Database	35616633
Sequoiadendron giganteum	LOTUS Database	35616633
Sideritis athoa	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Streptomyces	NPAtlas	17193176
Swertia japonica	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Syzygium nervosum	LOTUS Database	35616633
Tambourissa leptophylla	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Tasmannia lanceolata	LOTUS Database	35616633
Tordylium apulum	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Widdringtonia whytei	LOTUS Database	35616633
Xylopia parviflora	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK

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

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	5.24	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.83 m³·mol⁻¹	ChemAxon
Polarizability	25.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011319

HMDB ID

HMDB0302921

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006899

KNApSAcK ID

Not Available

Chemspider ID

4934454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6429077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cis-Calamenene (NP0006800)

MOL for NP0006800 (Cis-Calamenene)

3D MOL for NP0006800 (Cis-Calamenene)

3D SDF for NP0006800 (Cis-Calamenene)

3D-SDF for NP0006800 (Cis-Calamenene)

PDB for NP0006800 (Cis-Calamenene)

3D PDB for NP0006800 (Cis-Calamenene)

SMILES for NP0006800 (Cis-Calamenene)

INCHI for NP0006800 (Cis-Calamenene)

Structure for NP0006800 (Cis-Calamenene)

3D Structure for NP0006800 (Cis-Calamenene)