Natural Product: NPC139717

Natural Product ID:  NPC139717
Common Name:   Beta-Bisabolene
IUPAC Name:   (4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
Synonyms:   Beta-Bisabolene
Molecular Formula:   C15H24
Standard InCHIKey:  XZRVRYFILCSYSP-HNNXBMFYSA-N
Standard InCHI:  InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
Canonical SMILES:  CC(=CCCC(=C)[C@@H]1CCC(=CC1)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO28139 Umbilicaria pustulata Species Umbilicariaceae Eukaryota UNPD*
NPO7793 Matricaria matricarioides Species Asteraceae Eukaryota UNPD*
NPO27532 Lamprolobium fruticosum Species Fabaceae Eukaryota UNPD*
NPO27847 Suillus granulatus Species Suillaceae Eukaryota UNPD*
NPO15275 Briareum asbestinum Species Briareidae Eukaryota UNPD*
NPO28568 Hippeastrum aulicum Species Amaryllidaceae Eukaryota UNPD*
NPO1049 Tethya amamensis Species Tethyidae Eukaryota UNPD*
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota UNPD*
NPO4836 Sideritis arborescens Species Lamiaceae Eukaryota UNPD*
NPO8132 Fritillaria meleagris Species Liliaceae Eukaryota UNPD*
NPO27681 Mikania grazielae Species Asteraceae Eukaryota UNPD*
NPO1203 Solanum pseudoquina Species Solanaceae Eukaryota UNPD*
NPO27894 Rubus pungens Species Rosaceae Eukaryota UNPD*
NPO28512 Astragalus glycyphyllos Species Fabaceae Eukaryota UNPD*
NPO14888 Pelargonium x hortorum Species Geraniaceae Eukaryota UNPD*
NPO10980 Petasites japonicus Species Asteraceae Eukaryota UNPD*
NPO19991 Mantella aurantiaca Species Mantellidae Eukaryota UNPD*
NPO27318 Sideritis lanata Species Lamiaceae Eukaryota UNPD*
NPO16983 Persea obovatifolia Species Lauraceae Eukaryota UNPD*
NPO3445 Dumoria heckeli NA NA NA UNPD*
NPO20121 Afraegle paniculata Species Rutaceae Eukaryota UNPD*
NPO4266 Botryotrichum murorum Species Chaetomiaceae Eukaryota UNPD*
NPO1541 Clusia ellipticifolia Species Clusiidae Eukaryota UNPD*
NPO17152 Pittocaulon bombycophole Species Asteraceae Eukaryota UNPD*
NPO2008 Streptomyces ehimensis Species Streptomycetaceae Bacteria UNPD*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota UNPD*
NPO28006 Pinus pumila Species Pinaceae Eukaryota UNPD*
NPO8306 Berneuxia thibetica Species Diapensiaceae Eukaryota UNPD*
NPO27350 Scytalidium uredinicola Species NA Eukaryota UNPD*
NPO13682 Lonchocarpus laxiflorus Species Fabaceae Eukaryota UNPD*
NPO9367 Jacobaea argunensis Species Asteraceae Eukaryota UNPD*
NPO17179 Elizabethkingia meningoseptica Species Flavobacteriaceae Bacteria UNPD*
NPO25140 Triadica sebifera Species Euphorbiaceae Eukaryota UNPD*
NPO28253 Ceratiomyxa fruticulosa Species Ceratiomyxaceae Eukaryota UNPD*
NPO643 Astragalus ernestii Species Fabaceae Eukaryota UNPD*
NPO29639 Aucklandiae radix NA NA NA TCMSP*
NPO28074 Dianella revoluta Species Xanthorrhoeaceae Eukaryota UNPD*
NPO28191 Hardwickia pinnata Species Fabaceae Eukaryota UNPD*
NPO19113 Curcumaelongae rhizoma NA NA NA TCMSP*
NPO29571 Magnoliae flos NA NA NA TCMSP*
NPO21493 Bunodosoma caissarum Species Actiniidae Eukaryota UNPD*
NPO28499 Aethalium septicum NA NA NA UNPD*
NPO28345 Cladanthus arabicus Species Asteraceae Eukaryota UNPD*
NPO646 Moslae herba NA NA NA TCMSP*
NPO28330 Colchicum arenarium Species Colchicaceae Eukaryota UNPD*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO15295 Polyachyrus sphaerocephalus Species Asteraceae Eukaryota UNPD*
NPO29663 Junci medulla NA NA NA TCMSP*
NPO8433 Bongardia chrysogonum Species Berberidaceae Eukaryota UNPD*
NPO29702 Zingiberis rhizoma NA NA NA TCMSP*
NPO28174 Poterium sanguisorba Species Rosaceae Eukaryota UNPD*
NPO26439 Folium artemisiae argyi NA NA NA TCMSP*
NPO1706 Eragrostis curvula Species Poaceae Eukaryota UNPD*
NPO29710 Saposhnikoviae radix NA NA NA TCMSP*
NPO20443 Cratoxylum pruniflorum Species Hypericaceae Eukaryota UNPD*
NPO29538 Curcumae radix NA NA NA TCMSP*
NPO8950 Stilpnopappus pickelii NA NA NA UNPD*
NPO28049 Piper callosum Species Piperaceae Eukaryota UNPD*
NPO28208 Salvia dichroa Species Lamiaceae Eukaryota UNPD*
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO28555 Adina trichotoma Species Rubiaceae Eukaryota UNPD*
NPO28168 Armina maculata Species NA Eukaryota UNPD*
NPO29374 Anisi stellati fructus NA NA NA TCMSP*
NPO28321 Cortinellus berkeleyanus NA NA NA UNPD*
NPO23272 Cassinia subtropica Species Asteraceae Eukaryota UNPD*
NPO29629 Viticis negundo folium Species Curculionidae Eukaryota TCMSP*
NPO28061 Gyrothyra underwoodiana Species Gyrothyraceae Eukaryota UNPD*
NPO27604 Erythrina burttii Species Fabaceae Eukaryota UNPD*
NPO18744 Verbenae herb NA NA NA TCMSP*
NPO27861 Laggera aurita Species Asteraceae Eukaryota UNPD*
NPO117 Acacia armata Species Fabaceae Eukaryota UNPD*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO6741 Metasequoia glyptostroboides Species Cupressaceae Eukaryota UNPD*
NPO5166 Adonis sutchuenensis Species Ranunculaceae Eukaryota UNPD*
NPO13103 Radix angelicae biseratae Species Lymnaeidae Eukaryota TCMSP*
NPO27689 Mentha pulegium Species Lamiaceae Eukaryota UNPD*
NPO16927 Erodendrum neriifolium NA NA NA UNPD*
NPO29580 Tamaricis cacumen NA NA NA TCMSP*
NPO28305 Daphnandra johnsonii Species Atherospermataceae Eukaryota UNPD*
NPO28534 Athrixia elata Species Asteraceae Eukaryota UNPD*
NPO29630 Panacis quinquefolii radix NA NA NA TCMSP*
NPO27878 Viola hondoensis Species Violaceae Eukaryota UNPD*
NPO2323 Plantago lundborgii Species Plantaginaceae Eukaryota UNPD*
NPO27220 Centaurea cheiranthifolia Species Asteraceae Eukaryota UNPD*
NPO20120 Asari radix et rhizoma NA NA NA TCMSP*
NPO5339 Isophysis tasmanica Species Iridaceae Eukaryota UNPD*
NPO27480 Pinna muricata Species Pinnidae Eukaryota UNPD*
NPO4094 Aspergillus ruber Species Aspergillaceae Eukaryota UNPD*
NPO29559 Cinnamomi ramulus NA NA NA TCMSP*
NPO28124 Tamarix gallica Species Tamaricaceae Eukaryota UNPD*
NPO27334 Siphula roccellaeformis Species Icmadophilaceae Eukaryota UNPD*
NPO28433 Russula queletii Species Russulaceae Eukaryota UNPD*
NPO29556 Piperis longi fructus NA NA NA TCMSP*
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota UNPD*
NPO28262 Marasmius graminum Species Marasmiaceae Eukaryota UNPD*
NPO1396 Cladogynos orientalis NA NA NA UNPD*
NPO1753 Schisandrae chinensis fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2517 Organism Human rhinovirus 1B Human rhinovirus 1B ED50 = 14.3 ug 8064299

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC139717 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC297643
1.0 High Similarity NPC229262
0.9714 High Similarity NPC190810
0.9714 High Similarity NPC34764
0.9714 High Similarity NPC76145
0.8571 High Similarity NPC213749
0.8537 High Similarity NPC202189
0.8537 High Similarity NPC248411
0.85 High Similarity NPC177470
0.8462 Intermediate Similarity NPC183670
0.8421 Intermediate Similarity NPC239039
0.8378 Intermediate Similarity NPC92224
0.8333 Intermediate Similarity NPC296337
0.8286 Intermediate Similarity NPC3649
0.825 Intermediate Similarity NPC144023
0.7949 Intermediate Similarity NPC45727
0.7949 Intermediate Similarity NPC48638
0.7907 Intermediate Similarity NPC241784
0.7907 Intermediate Similarity NPC13991
0.7907 Intermediate Similarity NPC114239
0.7907 Intermediate Similarity NPC86683
0.7895 Intermediate Similarity NPC282119
0.7778 Intermediate Similarity NPC206088
0.7778 Intermediate Similarity NPC17518
0.7619 Intermediate Similarity NPC473912
0.7556 Intermediate Similarity NPC124851
0.75 Intermediate Similarity NPC266298
0.7447 Intermediate Similarity NPC244038
0.7442 Intermediate Similarity NPC86538
0.7442 Intermediate Similarity NPC109813
0.7442 Intermediate Similarity NPC192529
0.7442 Intermediate Similarity NPC60556
0.7391 Intermediate Similarity NPC22765
0.7381 Intermediate Similarity NPC120926
0.7381 Intermediate Similarity NPC218918
0.7297 Intermediate Similarity NPC471327
0.7297 Intermediate Similarity NPC100879
0.7292 Intermediate Similarity NPC179169
0.7292 Intermediate Similarity NPC306195
0.7292 Intermediate Similarity NPC181255
0.7292 Intermediate Similarity NPC473728
0.7292 Intermediate Similarity NPC157781
0.7292 Intermediate Similarity NPC35519
0.7234 Intermediate Similarity NPC200129
0.7209 Intermediate Similarity NPC105246
0.7209 Intermediate Similarity NPC190232
0.7174 Intermediate Similarity NPC91962
0.7111 Intermediate Similarity NPC49088
0.7083 Intermediate Similarity NPC214584
0.7083 Intermediate Similarity NPC26906
0.7021 Intermediate Similarity NPC17810
0.6957 Remote Similarity NPC323445
0.6939 Remote Similarity NPC71506
0.6939 Remote Similarity NPC177112
0.6875 Remote Similarity NPC163984
0.6875 Remote Similarity NPC58970
0.6875 Remote Similarity NPC176819
0.6875 Remote Similarity NPC32351
0.6863 Remote Similarity NPC469770
0.6842 Remote Similarity NPC151719
0.6842 Remote Similarity NPC66577
0.6818 Remote Similarity NPC193180
0.68 Remote Similarity NPC476679
0.68 Remote Similarity NPC268564
0.6757 Remote Similarity NPC138113
0.6757 Remote Similarity NPC123965
0.6757 Remote Similarity NPC115959
0.6744 Remote Similarity NPC78551
0.6744 Remote Similarity NPC227632
0.6744 Remote Similarity NPC62086
0.6667 Remote Similarity NPC5626
0.6604 Remote Similarity NPC475696
0.6604 Remote Similarity NPC474415
0.6604 Remote Similarity NPC470370
0.6604 Remote Similarity NPC474528
0.6604 Remote Similarity NPC470369
0.66 Remote Similarity NPC294358
0.66 Remote Similarity NPC40417
0.6591 Remote Similarity NPC103290
0.6591 Remote Similarity NPC188596
0.6579 Remote Similarity NPC60288
0.6538 Remote Similarity NPC232247
0.6538 Remote Similarity NPC123194
0.6538 Remote Similarity NPC148163
0.6538 Remote Similarity NPC130209
0.6538 Remote Similarity NPC251666
0.6538 Remote Similarity NPC470893
0.6538 Remote Similarity NPC148216
0.6531 Remote Similarity NPC26960
0.6531 Remote Similarity NPC182102
0.6481 Remote Similarity NPC469769
0.6471 Remote Similarity NPC14002
0.6471 Remote Similarity NPC23117
0.6458 Remote Similarity NPC178644
0.6415 Remote Similarity NPC141699
0.6415 Remote Similarity NPC473733
0.64 Remote Similarity NPC27438
0.6389 Remote Similarity NPC287191
0.6389 Remote Similarity NPC31891
0.6389 Remote Similarity NPC266144
0.6389 Remote Similarity NPC266539
0.6383 Remote Similarity NPC24824
0.6383 Remote Similarity NPC165651
0.6383 Remote Similarity NPC210560
0.6364 Remote Similarity NPC474420
0.6364 Remote Similarity NPC246165
0.6364 Remote Similarity NPC472304
0.6364 Remote Similarity NPC474454
0.6364 Remote Similarity NPC474455
0.6364 Remote Similarity NPC475716
0.6364 Remote Similarity NPC276764
0.6346 Remote Similarity NPC100809
0.6346 Remote Similarity NPC209431
0.6341 Remote Similarity NPC182392
0.6327 Remote Similarity NPC106990
0.6316 Remote Similarity NPC34671
0.6296 Remote Similarity NPC474457
0.6296 Remote Similarity NPC165808
0.625 Remote Similarity NPC8610
0.625 Remote Similarity NPC22098
0.625 Remote Similarity NPC276009
0.625 Remote Similarity NPC159420
0.625 Remote Similarity NPC262558
0.625 Remote Similarity NPC195246
0.6226 Remote Similarity NPC298299
0.6222 Remote Similarity NPC473614
0.6216 Remote Similarity NPC10183
0.62 Remote Similarity NPC329773
0.6182 Remote Similarity NPC56905
0.6182 Remote Similarity NPC27610
0.6154 Remote Similarity NPC295777
0.6154 Remote Similarity NPC69898
0.614 Remote Similarity NPC469728
0.614 Remote Similarity NPC194208
0.614 Remote Similarity NPC282694
0.614 Remote Similarity NPC79576
0.6122 Remote Similarity NPC100445
0.6111 Remote Similarity NPC88325
0.6111 Remote Similarity NPC249645
0.6111 Remote Similarity NPC55412
0.6111 Remote Similarity NPC38513
0.6098 Remote Similarity NPC305759
0.6098 Remote Similarity NPC62779
0.6098 Remote Similarity NPC173592
0.6098 Remote Similarity NPC99088
0.6078 Remote Similarity NPC64866
0.6053 Remote Similarity NPC262789
0.6053 Remote Similarity NPC179103
0.6053 Remote Similarity NPC64176
0.6053 Remote Similarity NPC138325
0.6053 Remote Similarity NPC288991
0.6053 Remote Similarity NPC76765
0.6042 Remote Similarity NPC166788
0.6038 Remote Similarity NPC202850
0.6038 Remote Similarity NPC63396
0.6034 Remote Similarity NPC145715
0.6034 Remote Similarity NPC165695
0.6034 Remote Similarity NPC174956
0.6 Remote Similarity NPC22019
0.6 Remote Similarity NPC281986
0.6 Remote Similarity NPC321568
0.6 Remote Similarity NPC208749
0.6 Remote Similarity NPC115385
0.6 Remote Similarity NPC11130
0.6 Remote Similarity NPC234597
0.5965 Remote Similarity NPC66020
0.5965 Remote Similarity NPC317778
0.5965 Remote Similarity NPC135648
0.5965 Remote Similarity NPC127582
0.5965 Remote Similarity NPC19241
0.5965 Remote Similarity NPC240506
0.5965 Remote Similarity NPC176621
0.5965 Remote Similarity NPC311809
0.5962 Remote Similarity NPC68014
0.5962 Remote Similarity NPC208638
0.5957 Remote Similarity NPC106819
0.5957 Remote Similarity NPC269862
0.5957 Remote Similarity NPC51762
0.5957 Remote Similarity NPC141777
0.5957 Remote Similarity NPC23145
0.5957 Remote Similarity NPC474118
0.5957 Remote Similarity NPC227670
0.5957 Remote Similarity NPC90803
0.5957 Remote Similarity NPC90506
0.5957 Remote Similarity NPC166362
0.5932 Remote Similarity NPC475124
0.5932 Remote Similarity NPC285371
0.5932 Remote Similarity NPC6697
0.5932 Remote Similarity NPC473959
0.5932 Remote Similarity NPC469662
0.5926 Remote Similarity NPC223604
0.5926 Remote Similarity NPC275472
0.5918 Remote Similarity NPC236355
0.5918 Remote Similarity NPC4079
0.5918 Remote Similarity NPC14917
0.5893 Remote Similarity NPC60772
0.5893 Remote Similarity NPC170799
0.5893 Remote Similarity NPC311852
0.5893 Remote Similarity NPC308108
0.5882 Remote Similarity NPC289388

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC139717 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9714 High Similarity NPD319 Phase 1
0.7209 Intermediate Similarity NPD1799 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD8262 Approved
0.6538 Remote Similarity NPD342 Phase 1
0.6111 Remote Similarity NPD4219 Approved
0.5893 Remote Similarity NPD287 Approved
0.5862 Remote Similarity NPD368 Approved

Structure

External Identifiers

PubChem CID   68128
ChEMBL   CHEMBL444389
ZINC  

Physicochemical Properties

Molecular Weight:  204.19
ALogP:  3.3746
MLogP:  3.11
XLogP:  5.551
# Rotatable Bonds:  7
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  15

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs