NP-MRD: Showing NP-Card for (1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol (NP0192054)

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Record Information

Version

2.0

Created at

2022-09-04 09:10:37 UTC

Updated at

2022-09-04 09:10:37 UTC

NP-MRD ID

NP0192054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol

Description

ZINC85340624 belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. (1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol is found in Acanthospermum australe, Achillea abrotanoides, Achillea millefolium, Achillea pannonica, Actinodium cunninghamii, Agastache foeniculum, Agastache rugosa, Agathosma betulina, Ageratina ligustrina, Ageratum conyzoides, Aloysia chamaedryfolia, Aloysia citrodora, Aloysia gratissima, Ambrosia artemisioides, Angelica archangelica, Annona atemoya, Annona squamosa, Arctotis aspera, Aristolochia chamissonis, Aristolochia elegans, Aristolochia mollissima, Artemisia campestris, Artemisia chamaemelifolia, Artemisia dracunculus, Artemisia herba-alba, Artemisia iwayomogi, Artemisia reptans, Artemisia scoparia, Artemisia xanthochroa, Atalantia buxifolia, Athamanta macedonica, Austrobaileya scandens, Austrobrickellia patens, Austromyrtus dulcis, Baccharis dracunculifolia, Baccharis linearifolia, Baccharis microcephala, Baccharis polifolia, Baccharis uncinella, Bazzania praerupta, Bazzania tridens, Bejaranoa semistriata, Blepharispermum zanguebaricum, Boronia gracilipes, Bouchardatia neurococca, Brickellia californica, Brickellia laciniata, Caesalpinia pulcherrima, Callicarpa japonica, Callistemon linearis, Hyptis spicigera, Cantinoa mutabilis, Cassinia aculeata, Cassinia subtropica, Carapichea ipecacuanha, Chromolaena laevigata, Chromolaena odorata, Chuquiraga spinosa, Cineraria erodioides, Cinnamomum burmannii, Cinnamomum parthenoxylon, Citrus medica, Cladogynos orientalis, Cleistopholis patens, Clinopodium grandiflorum, Clinopodium serpyllifolium, Commiphora africana, Croton flavens, Croton ovalifolius, Cryptocarya cunninghamii, Cyclotrichium niveum, Cylindrocolea recurvifolia, Dipterocarpus kerrii, Disynaphia multicrenulata, Duguetia confinis, Epaltes gariepina, Erigeron canadensis, Erigeron sumatrensis, Eucalyptus apodophylla, Eucalyptus bridgesiana, Eucalyptus camaldulensis, Eucalyptus cloeziana, Eucalyptus dealbata, Eucalyptus punctata, Eucalyptus siderophloia, Eupatorium capillifolium, Euryops algoensis, Grindelia hirsutula, Grindelia scorzonerifolia, Guarea kunthiana, Guarea macrophylla, Guatteria juruensis, Halocarpus bidwillii, Hedychium spicatum, Hedyosmum arborescens, Hedyosmum mexicanum, Hedyosmum orientale, Helichrysum foetidum, Helichrysum petiolare, Helichrysum stoechas, Heteroscyphus coalitus, Humulus lupulus, Hymenothrix wislizeni, Hypericum coris, Hypericum hyssopifolium, Mesosphaerum suaveolens, Syzygiella autumnalis, Kunzea salina, Lantana xenica, Laurus nobilis, Lepechinia chamaedryoides, Lepechinia floribunda, Lepidozia fauriana, Lepidozia vitrea, Lessingianthus mollissimus, Ligularia veitchiana, Lippia integrifolia, Lophocolea heterophylla, Magnolia lacei, Magnolia ovata, Makinoa crispata, Marrubium parviflorum, Matricaria chamomilla, Melaleuca alternifolia, Melaleuca styphelioides, Melampodium divaricatum, Wollastonia biflora, Mentha aquatica, Micromeria biflora, Micromeria myrtifolia, Mikania hookeriana, Nassauvia aculeata, Nepeta nuda, Nepeta racemosa, Ocimum basilicum, Ocimum gratissimum, Ocotea catharinensis, Olearia phlogopappa, Olearia teretifolia, Origanum acutidens, Origanum adanense, Origanum hypericifolium, Origanum onites, Origanum vulgare, Oxandra asbeckii, Ozothamnus retusus, Pallavicinia subciliata, Panax ginseng, Pelargonium citronellum, Pelargonium endlicherianum, Pellia epiphylla, Phyla dulcis, Pimenta racemosa, Piper aduncum, Piper auritum, Piper cernuum, Piper gaudichaudianum, Piper guineense, Piper obliquum, Piper regnellii, Plagiochila pulcherrima, Plagiochila rutilans, Plagiochila stephensoniana, Prangos pabularia, Prangos uechtritzii, Prangos uloptera, Pseudobrickellia brasiliensis, Psidium guineense, Pteronia camphorata, Pycnanthemum floridanum, Rhanterium epapposum, Rhytisma fulvum, Salmea scandens, Salvia absconditiflora, Salvia caespitosa, Salvia cinnabarina, Salvia cyanescens, Salvia hydrangea, Salvia limbata, Salvia mirzayanii, Salvia officinalis, Salvia sahendica, Salvia sclarea, Salvia staminea, Salvia syriaca, Salvia vermifolia, Salvia virgata, Salvia yosgadensis, Santolina chamaecyparissus, Santolina rosmarinifolia, Satureja spicigera, Scapania javanica, Schistochila acuminata, Senecio brasiliensis, Senecio magnificus, Senecio nemorensis, Sideritis athoa, Sideritis montana, Solidago canadensis, Sphagneticola calendulacea, Stevia rebaudiana, Stoebe plumosa, Symphyogyna brongniartii, Tagetes minuta, Telanthophora grandifolia, Teucrium pestalozzae, Thymbra spicata, Thymus longicaulis, Thymus vulgaris, Tithonia diversifolia, Tritomaria quinquedentata, Tripleurospermum maritimum, Ursinia speciosa, Uvaria chamae, Valeriana officinalis, Verbesina virginica, Viguiera dentata, Viguiera linearis, Virola surinamensis, Vitex agnus-castus, Vitex negundo, Vittadinia gracilis, Waitzia acuminata, Wedelia prostrata, Xylopia aromatica, Xylopia emarginata and Zanthoxylum simulans. Based on a literature review very few articles have been published on ZINC85340624.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7427    2.6774    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    2.0134   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    2.3838   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.4404   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    0.0112   -1.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6551   -0.8035   -0.8018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6830   -0.2878   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1799    1.0156   -0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3170    0.7433    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.4668   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -1.3180   -0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3755   -1.9682    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -2.2985   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -0.7103    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -1.8763    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.0416    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    3.4345    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.5255    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    3.3331   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    2.7708    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    1.8424   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.5717   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.4394   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8734   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -0.3243   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    1.5917   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.5040    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    1.5333    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -0.9662    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.1272   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -2.0429    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -1.5136    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -3.0327    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.1578   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.4683    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.5823    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -2.4168   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.1948    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.6776    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.8065    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11  7  1  0
  7  6  1  0
  6 14  1  0
  6  5  1  0
  7  8  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
  5 23  1  6
  4 21  1  0
  4 22  1  0
  3 19  1  0
  3 20  1  0
  1 17  1  0
  1 18  1  0
  8 26  1  6
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
  7 25  1  6
  6 24  1  6
M  END


  Mrv1652309042211102D          

 16 18  0  0  1  0            999 V2000
    2.0737    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6609   -0.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8404   -0.2469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957    0.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5974    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1064   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
  6 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2CCC(=C)[C@H]3CC[C@](C)(O)[C@H]3[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15+/m1/s1

> <INCHI_KEY>
FRMCCTDTYSRUBE-JYKNGBAOSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.515821751877674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aS,4aS,7S,7aR,7bS)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-ol

> <JCHEM_LOGP>
2.8308566080000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93392097088224

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6407029673361072

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.3775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,4aS,7S,7aR,7bS)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.871   3.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.969   2.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.418   2.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.729   2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.914   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.834  -0.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.302  -0.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.472   0.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.982   0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.891  -1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.325  -1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.932  -3.140   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.395  -2.759   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.325  -1.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.604  -2.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.843  -1.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Mass

220.3560 Da

Monoisotopic Mass

220.18272 Da

IUPAC Name

(1aS,4aS,7S,7aR,7bS)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-ol

Traditional Name

(1aS,4aS,7S,7aR,7bS)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H]2CCC(=C)[C@H]3CC[C@](C)(O)[C@H]3[C@@H]12

InChI Identifier

InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15+/m1/s1

InChI Key

FRMCCTDTYSRUBE-JYKNGBAOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthospermum australe	LOTUS Database	35616633
Achillea abrotanoides	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achillea pannonica	LOTUS Database	35616633
Actinodium cunninghamii	LOTUS Database	35616633
Agastache foeniculum	LOTUS Database	35616633
Agastache rugosa	LOTUS Database	35616633
Agathosma betulina	LOTUS Database	35616633
Ageratina ligustrina	LOTUS Database	35616633
Ageratum conyzoides	LOTUS Database	35616633
Aloysia chamaedryfolia	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia gratissima	LOTUS Database	35616633
Ambrosia artemisioides	LOTUS Database	35616633
Angelica archangelica	LOTUS Database	35616633
Annona atemoya	LOTUS Database	35616633
Annona squamosa	LOTUS Database	35616633
Arctotis aspera	LOTUS Database	35616633
Aristolochia chamissonis	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Aristolochia mollissima	LOTUS Database	35616633
Artemisia campestris	LOTUS Database	35616633
Artemisia chamaemelifolia	LOTUS Database	35616633
Artemisia dracunculus	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia iwayomogi	LOTUS Database	35616633
Artemisia reptans	LOTUS Database	35616633
Artemisia scoparia	LOTUS Database	35616633
Artemisia xanthochroa	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Athamanta macedonica	LOTUS Database	35616633
Austrobaileya scandens	LOTUS Database	35616633
Austrobrickellia patens	LOTUS Database	35616633
Austromyrtus dulcis	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis linearifolia	LOTUS Database	35616633
Baccharis microcephala	LOTUS Database	35616633
Baccharis polifolia	LOTUS Database	35616633
Baccharis uncinella	LOTUS Database	35616633
Bazzania praerupta	LOTUS Database	35616633
Bazzania tridens	LOTUS Database	35616633
Bejaranoa semistriata	LOTUS Database	35616633
Blepharispermum zanguebaricum	LOTUS Database	35616633
Boronia gracilipes	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Brickellia californica	LOTUS Database	35616633
Brickellia laciniata	LOTUS Database	35616633
Caesalpinia pulcherrima	LOTUS Database	35616633
Callicarpa japonica	LOTUS Database	35616633
Callistemon linearis	LOTUS Database	35616633
Cantinoa americana	LOTUS Database	35616633
Cantinoa mutabilis	LOTUS Database	35616633
Cassinia aculeata	LOTUS Database	35616633
Cassinia subtropica	LOTUS Database	35616633
Cephaelis ipecacuanha	LOTUS Database	35616633
Chromolaena laevigata	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Chuquiraga spinosa	LOTUS Database	35616633
Cineraria erodioides	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum parthenoxylon	LOTUS Database	35616633
Citrus medica	LOTUS Database	35616633
Cladogynos orientalis	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Clinopodium grandiflorum	LOTUS Database	35616633
Clinopodium serpyllifolium	LOTUS Database	35616633
Commiphora africana	LOTUS Database	35616633
Croton flavens	LOTUS Database	35616633
Croton ovalifolius	LOTUS Database	35616633
Cryptocarya cunninghamii	LOTUS Database	35616633
Cyclotrichium niveum	LOTUS Database	35616633
Cylindrocolea recurvifolia	LOTUS Database	35616633
Dipterocarpus kerrii	LOTUS Database	35616633
Disynaphia multicrenulata	LOTUS Database	35616633
Duguetia confinis	LOTUS Database	35616633
Epaltes gariepina	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Erigeron sumatrensis RETZ.	LOTUS Database	35616633
Eucalyptus apodophylla	LOTUS Database	35616633
Eucalyptus bridgesiana	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Eucalyptus cloeziana	LOTUS Database	35616633
Eucalyptus dealbata	LOTUS Database	35616633
Eucalyptus punctata	LOTUS Database	35616633
Eucalyptus siderophloia	LOTUS Database	35616633
Eupatorium capillifolium	LOTUS Database	35616633
Euryops algoensis	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Grindelia scorzonerifolia	LOTUS Database	35616633
Guarea kunthiana	LOTUS Database	35616633
Guarea macrophylla	LOTUS Database	35616633
Guatteria juruensis	LOTUS Database	35616633
Halocarpus bidwillii	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Hedyosmum arborescens	LOTUS Database	35616633
Hedyosmum mexicanum	LOTUS Database	35616633
Hedyosmum orientale	LOTUS Database	35616633
Helichrysum foetidum	LOTUS Database	35616633
Helichrysum petiolare	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Heteroscyphus coalitus	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hymenothrix wislizeni	LOTUS Database	35616633
Hypericum coris	LOTUS Database	35616633
Hypericum hyssopifolium	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Jamesoniella autumnalis	LOTUS Database	35616633
Kunzea salina	LOTUS Database	35616633
Lantana xenica	LOTUS Database	35616633
Laurus nobilis	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Lepidozia fauriana	LOTUS Database	35616633
Lepidozia vitrea	LOTUS Database	35616633
Lessingianthus mollissimus	LOTUS Database	35616633
Ligularia veitchiana	LOTUS Database	35616633
Lippia integrifolia	LOTUS Database	35616633
Lophocolea heterophylla	LOTUS Database	35616633
Magnolia lacei	LOTUS Database	35616633
Magnolia ovata	LOTUS Database	35616633
Makinoa crispata	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Melaleuca styphelioides	LOTUS Database	35616633
Melampodium divaricatum	LOTUS Database	35616633
Melanthera biflora	LOTUS Database	35616633
Mentha aquatica	LOTUS Database	35616633
Micromeria biflora	LOTUS Database	35616633
Micromeria myrtifolia	LOTUS Database	35616633
Mikania hookeriana	LOTUS Database	35616633
Nassauvia aculeata	LOTUS Database	35616633
Nepeta nuda	LOTUS Database	35616633
Nepeta racemosa	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Ocotea catharinensis	LOTUS Database	35616633
Olearia phlogopappa	LOTUS Database	35616633
Olearia teretifolia	LOTUS Database	35616633
Origanum acutidens	LOTUS Database	35616633
Origanum adanense	LOTUS Database	35616633
Origanum hypericifolium	LOTUS Database	35616633
Origanum onites	LOTUS Database	35616633
Origanum vulgare	LOTUS Database	35616633
Oxandra asbeckii	LOTUS Database	35616633
Ozothamnus retusus	LOTUS Database	35616633
Pallavicinia subciliata	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Pelargonium citronellum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pellia epiphylla	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper cernuum	LOTUS Database	35616633
Piper gaudichaudianum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper obliquum	LOTUS Database	35616633
Piper regnellii	LOTUS Database	35616633
Plagiochila pulcherrima	LOTUS Database	35616633
Plagiochila rutilans	LOTUS Database	35616633
Plagiochila stephensoniana	LOTUS Database	35616633
Prangos pabularia	LOTUS Database	35616633
Prangos uechtritzii	LOTUS Database	35616633
Prangos uloptera	LOTUS Database	35616633
Pseudobrickellia brasiliensis	LOTUS Database	35616633
Psidium guineense	LOTUS Database	35616633
Pteronia camphorata	LOTUS Database	35616633
Pycnanthemum floridanum	LOTUS Database	35616633
Rhanterium epapposum	LOTUS Database	35616633
Rhytisma fulvum	LOTUS Database	35616633
Salmea scandens	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia cinnabarina	LOTUS Database	35616633
Salvia cyanescens	LOTUS Database	35616633
Salvia hydrangea	LOTUS Database	35616633
Salvia limbata	LOTUS Database	35616633
Salvia mirzayanii	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Salvia staminea	LOTUS Database	35616633
Salvia syriaca	LOTUS Database	35616633
Salvia vermifolia	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Salvia yosgadensis	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Santolina rosmarinifolia	LOTUS Database	35616633
Satureja spicigera	LOTUS Database	35616633
Scapania javanica	LOTUS Database	35616633
Schistochila acuminata	LOTUS Database	35616633
Senecio brasiliensis	LOTUS Database	35616633
Senecio magnificus	LOTUS Database	35616633
Senecio nemorensis	LOTUS Database	35616633
Sideritis athoa	LOTUS Database	35616633
Sideritis montana	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Sphagneticola calendulacea	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Stoebe plumosa	LOTUS Database	35616633
Symphyogyna brongniartii	LOTUS Database	35616633
Tagetes minuta	LOTUS Database	35616633
Telanthophora grandifolia	LOTUS Database	35616633
Teucrium pestalozzae	LOTUS Database	35616633
Thymbra spicata	LOTUS Database	35616633
Thymus longicaulis	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Tithonia diversifolia	LOTUS Database	35616633
Trilophozia quinquedentata	LOTUS Database	35616633
Tripleurospermum maritimum	LOTUS Database	35616633
Ursinia speciosa	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Verbesina virginica	LOTUS Database	35616633
Viguiera dentata	LOTUS Database	35616633
Viguiera linearis	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Vittadinia gracilis	LOTUS Database	35616633
Waitzia acuminata	LOTUS Database	35616633
Wedelia prostrata	LOTUS Database	35616633
Xylopia aromatica	LOTUS Database	35616633
Xylopia emarginata	LOTUS Database	35616633
Zanthoxylum simulans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Guaiane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.83	ChemAxon
pKa (Strongest Acidic)	19.93	ChemAxon
pKa (Strongest Basic)	-0.64	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	0	ChemAxon
Refractivity	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.52 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97032059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol (NP0192054)

MOL for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

3D MOL for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

3D SDF for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

3D-SDF for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

PDB for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

3D PDB for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

SMILES for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

INCHI for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

Structure for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)

3D Structure for NP0192054 ((1as,4as,7s,7ar,7bs)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol)