Natural Product: NPC295777

Natural Product ID:  NPC295777
Common Name:   Beta-Ionone
IUPAC Name:   (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Synonyms:   Beta-Ionone
Molecular Formula:   C13H20O
Standard InCHIKey:  PSQYTAPXSHCGMF-BQYQJAHWSA-N
Standard InCHI:  InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Canonical SMILES:  CC(=O)/C=C/C1=C(C)CCCC1(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
NPO23311 Libanothamnus tamanus Species Asteraceae Eukaryota UNPD*
NPO13582 Leucopaxillus giganteus Species Tricholomataceae Eukaryota UNPD*
NPO23624 Thalluslaminariae NA NA NA TCMSP*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO12457 Siphocampylus verticillatus Species Campanulaceae Eukaryota UNPD*
NPO12951 Talaromyces coalescens Species Trichocomaceae Eukaryota UNPD*
NPO16307 Murraya kwangsiensis Species Rutaceae Eukaryota UNPD*
NPO29679 Lycii fructus NA NA NA TCMSP*
NPO8671 Physalis solanaceus Species Solanaceae Eukaryota UNPD*
NPO27381 Hypselodoris webbi Species Chromodorididae Eukaryota UNPD*
NPO29568 Nardostachyos radix et rhizoma NA NA NA TCMSP*
NPO4083 Brevibacillus laterosporus Species Paenibacillaceae Bacteria UNPD*
NPO15570 Plectranthus mollis Species Lamiaceae Eukaryota UNPD*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TM-MC*
NPO15884 Dodonaea polyandra Species Sapindaceae Eukaryota UNPD*
NPO15159 Podocarpus salignus Species Podocarpaceae Eukaryota UNPD*
NPO29650 Lysimachiae herba NA NA NA TCMSP*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO651 Aconitum vilmorinianum Species Ranunculaceae Eukaryota UNPD*
NPO29651 Sennae folium NA NA NA TCMSP*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*
NPO27985 Plantago arenaria Species Plantaginaceae Eukaryota UNPD*
NPO29546 Eriobotryae folium NA NA NA TCMSP*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO13952 Streptomyces lavendulae Species Streptomycetaceae Bacteria UNPD*
NPO22053 Vepris pilosa Species Rutaceae Eukaryota UNPD*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TCMSP*
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota TM-MC*
NPO16625 Phalaenopsis aphrodite Species Orchidaceae Eukaryota UNPD*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO1723 Sideritis syriaca Species Lamiaceae Eukaryota UNPD*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO10452 Odontites rubra Species Orobanchaceae Eukaryota UNPD*
NPO29560 Carthami flos NA NA NA TCMSP*
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO2607 Ophiorrhiza blumeana Species Rubiaceae Eukaryota UNPD*
NPO12547 Viburnum chingii Species Adoxaceae Eukaryota UNPD*
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO16039 Scutellaria barbata Species Lamiaceae Eukaryota TM-MC*
NPO16541 Veratrum stenophyllum Species Melanthiaceae Eukaryota UNPD*
NPO22056.1 Streptomyces fervens Subspecies Streptomycetaceae Bacteria UNPD*
NPO29653 Hippophae fructus Species Elaeagnaceae Eukaryota TCMSP*
NPO310 Flos mume Species Lycaenidae Eukaryota TCMID*
NPO6978 Boronella koniambiensis Species Rutaceae Eukaryota UNPD*
NPO7718 Peucedanum palustre Species Apiaceae Eukaryota UNPD*
NPO6444 Humulus scandens Species Cannabaceae Eukaryota TCMSP*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TCMID*
NPO27588 Carpolobia lutea Species Polygalaceae Eukaryota UNPD*
NPO11376 Schistostephium rotundifolium Species Asteraceae Eukaryota UNPD*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota TCMID*
NPO15434 Rhodomicrobium vannielii Species Hyphomicrobiaceae Bacteria UNPD*
NPO3697 Ongokea klaineana Species Aptandraceae Eukaryota UNPD*
NPO6323 Croci stigma NA NA NA TCMSP*
NPO22178.1 Centranthus longiflorus ssp. longiflorus Subspecies Caprifoliaceae Eukaryota TCMID*
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota UNPD*
NPO29214 Teucrium massiliense Species Lamiaceae Eukaryota UNPD*
NPO26707 Bidentis bipinnatae herba NA NA NA TCMSP*
NPO15312 Coelogorgia palmosa Species Coelogorgiidae Eukaryota UNPD*
NPO28095 Boronia megastigma Species Rutaceae Eukaryota UNPD*
NPO27219 Gonioma kamassi Species Apocynaceae Eukaryota UNPD*
NPO25665 Lygodii spora NA NA NA TCMSP*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*
NPO8266 Solanum anguivi Species Solanaceae Eukaryota UNPD*
NPO14111 Maytenus serrata Species Celastraceae Eukaryota UNPD*
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota TM-MC*
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota TCMID*
NPO10899 Ophioparma ventosa Species Ophioparmaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[20809147]
NPO11644 Prosopis ruscifolia Species Fabaceae Eukaryota UNPD*
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota TM-MC*
NPO8650.1 Perilla frutescens var. arguta Varieties Lamiaceae Eukaryota TCMID*
NPO14604 Dipteronia dyeriana Species Aceraceae Eukaryota UNPD*
NPO30339 Nardostachys chinensis Species Caprifoliaceae Eukaryota TCM_Taiwan*
NPO9386 Ectropis bicolor Species Geometridae Eukaryota UNPD*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO6272 Chamaecyparis pisifera Species Cupressaceae Eukaryota TCMID*
NPO1650 Boykinia watanabei Species Saxifragaceae Eukaryota UNPD*
NPO16311 Rusavskia elegans Species Teloschistaceae Eukaryota UNPD*
NPO14914 Esox saurus Species Esocidae Eukaryota UNPD*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO3428 Undaria pinnatifida Species Alariaceae Eukaryota TCMID*
NPO26838 Adenophora triphylla Species Campanulaceae Eukaryota UNPD*
NPO28117 Tor sinensis Species Cyprinidae Eukaryota UNPD*
NPO20978 Alternaria cinerariae Species Pleosporaceae Eukaryota UNPD*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TCMID*
NPO12470 Brachyspira hyodysenteriae Species Brachyspiraceae Bacteria UNPD*
NPO16109 Actinidia kolomikta Species Actinidiaceae Eukaryota UNPD*
NPO5750 Monomorium floricola Species Formicidae Eukaryota UNPD*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota TCMID*
NPO15808 Vibrio gazogenes Species Vibrionaceae Bacteria UNPD*
NPO13427 Erinaceus europaeus Species Erinaceidae Eukaryota UNPD*
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO10021 Nerium oleander Species Apocynaceae Eukaryota TCMID*
NPO28152 Jacaranda caucana Species Bignoniaceae Eukaryota UNPD*
NPO15178 Psychotria bahiensis Species Rubiaceae Eukaryota UNPD*
NPO26257 Celastri orbiculati fructus NA NA NA TCMSP*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO7792 Coreopsis grandiflora Species Asteraceae Eukaryota UNPD*
NPO7077 Canarium strictum Species Burseraceae Eukaryota UNPD*
NPO27948 Licania carii Species Chrysobalanaceae Eukaryota UNPD*
NPO29639 Aucklandiae radix NA NA NA TCMSP*
NPO17755 Inula helenium Species Asteraceae Eukaryota TM-MC*
NPO26256 Zanthoxylum chiriquinum Species Rutaceae Eukaryota UNPD*
NPO5482 Gymnanthemum amygdalinum Species Asteraceae Eukaryota UNPD*
NPO14442 Gouania microcarpa Species Gobiesocidae Eukaryota UNPD*
NPO29562 Mume flos NA NA NA TCMSP*
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota TM-MC*
NPO27879 Ailanthus triphysa Species Simaroubaceae Eukaryota UNPD*
NPO14747 Usnea florida Species Parmeliaceae Eukaryota UNPD*
NPO11962 Garcinia macrophylla Species Clusiaceae Eukaryota UNPD*
NPO29720 Dianthi herba NA NA NA TCMSP*
NPO15679 Amyris marshii Species Rutaceae Eukaryota UNPD*
NPO13273 Maytenus loeseneri Species Celastraceae Eukaryota UNPD*
NPO29663 Junci medulla NA NA NA TCMSP*
NPO13740 Aconitum kamtschaticum Species Ranunculaceae Eukaryota UNPD*
NPO11450 Pseudoceratina purpurea Species Pseudoceratinidae Eukaryota UNPD*
NPO13077 Amygdalus communis vas NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT858 Cell Line LNCaP Homo sapiens IC50 = 151000 nM 19725582
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 27.1 % 19223628
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 1 % 19223628
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Inhibition = 10 % 19223628
NPT1280 Organism Thrips tabaci Thrips tabaci Ratio = 2.6 17602496
NPT1281 Organism Thrips obscuratus Thrips obscuratus Ratio = 3.8 17602496
NPT1281 Organism Thrips obscuratus Thrips obscuratus Ratio = 1.8 17602496
NPT2 Others Unspecified Potency 56011.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5494.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 691.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69917 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27834.5 nM PubChem BioAssay data set
NPT603 Individual Protein Olfactory receptor 5K1 Homo sapiens Inhibition >= 75 % Patent: WO2013171535 A3

  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 NPC295777 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 NPC69898
0.8545 High Similarity NPC321568
0.8545 High Similarity NPC281986
0.8545 High Similarity NPC208749
0.8545 High Similarity NPC22019
0.8491 Intermediate Similarity NPC14002
0.8491 Intermediate Similarity NPC37644
0.8333 Intermediate Similarity NPC5626
0.8269 Intermediate Similarity NPC228776
0.8148 Intermediate Similarity NPC23117
0.807 Intermediate Similarity NPC60772
0.8 Intermediate Similarity NPC4638
0.7833 Intermediate Similarity NPC288253
0.7759 Intermediate Similarity NPC311852
0.7667 Intermediate Similarity NPC326645
0.7667 Intermediate Similarity NPC317177
0.7667 Intermediate Similarity NPC317025
0.7667 Intermediate Similarity NPC329416
0.7593 Intermediate Similarity NPC116906
0.7593 Intermediate Similarity NPC118788
0.7586 Intermediate Similarity NPC115385
0.75 Intermediate Similarity NPC127582
0.75 Intermediate Similarity NPC310992
0.75 Intermediate Similarity NPC296311
0.746 Intermediate Similarity NPC92327
0.746 Intermediate Similarity NPC176171
0.7458 Intermediate Similarity NPC56905
0.7458 Intermediate Similarity NPC27610
0.7455 Intermediate Similarity NPC64866
0.7451 Intermediate Similarity NPC216921
0.7419 Intermediate Similarity NPC212210
0.7377 Intermediate Similarity NPC213152
0.7344 Intermediate Similarity NPC254886
0.7344 Intermediate Similarity NPC176107
0.7302 Intermediate Similarity NPC251118
0.7273 Intermediate Similarity NPC163984
0.7273 Intermediate Similarity NPC32351
0.7273 Intermediate Similarity NPC58970
0.7273 Intermediate Similarity NPC176819
0.7258 Intermediate Similarity NPC167256
0.7258 Intermediate Similarity NPC165695
0.7258 Intermediate Similarity NPC32285
0.7231 Intermediate Similarity NPC260474
0.7231 Intermediate Similarity NPC87141
0.7231 Intermediate Similarity NPC188292
0.7193 Intermediate Similarity NPC268564
0.7167 Intermediate Similarity NPC308108
0.7167 Intermediate Similarity NPC170799
0.7164 Intermediate Similarity NPC181204
0.7143 Intermediate Similarity NPC475124
0.7143 Intermediate Similarity NPC6697
0.7143 Intermediate Similarity NPC150162
0.7143 Intermediate Similarity NPC285371
0.7121 Intermediate Similarity NPC256846
0.7119 Intermediate Similarity NPC249645
0.7119 Intermediate Similarity NPC55412
0.7097 Intermediate Similarity NPC294304
0.7097 Intermediate Similarity NPC228574
0.7091 Intermediate Similarity NPC17810
0.7077 Intermediate Similarity NPC475523
0.7069 Intermediate Similarity NPC250539
0.7049 Intermediate Similarity NPC203233
0.7049 Intermediate Similarity NPC96551
0.7049 Intermediate Similarity NPC285594
0.7049 Intermediate Similarity NPC472304
0.7049 Intermediate Similarity NPC276764
0.7 Intermediate Similarity NPC217923
0.7 Intermediate Similarity NPC192427
0.6984 Remote Similarity NPC202118
0.6984 Remote Similarity NPC197238
0.697 Remote Similarity NPC155198
0.6957 Remote Similarity NPC474796
0.6957 Remote Similarity NPC329866
0.6957 Remote Similarity NPC474797
0.6935 Remote Similarity NPC25853
0.6923 Remote Similarity NPC177470
0.6912 Remote Similarity NPC54123
0.6912 Remote Similarity NPC95863
0.6912 Remote Similarity NPC5701
0.6897 Remote Similarity NPC45283
0.6885 Remote Similarity NPC266295
0.6885 Remote Similarity NPC30215
0.6885 Remote Similarity NPC94991
0.6875 Remote Similarity NPC226066
0.6875 Remote Similarity NPC469662
0.6857 Remote Similarity NPC473171
0.6852 Remote Similarity NPC191337
0.6852 Remote Similarity NPC166788
0.6842 Remote Similarity NPC30433
0.6833 Remote Similarity NPC473733
0.6825 Remote Similarity NPC469728
0.6825 Remote Similarity NPC97322
0.6812 Remote Similarity NPC251705
0.6812 Remote Similarity NPC470045
0.6812 Remote Similarity NPC276336
0.6812 Remote Similarity NPC470044
0.6812 Remote Similarity NPC153660
0.6774 Remote Similarity NPC259261
0.6774 Remote Similarity NPC143834
0.6769 Remote Similarity NPC470329
0.6765 Remote Similarity NPC265782
0.6765 Remote Similarity NPC2634
0.6765 Remote Similarity NPC251929
0.6761 Remote Similarity NPC250621
0.6761 Remote Similarity NPC469793
0.6761 Remote Similarity NPC469796
0.6731 Remote Similarity NPC144023
0.6731 Remote Similarity NPC7754
0.6731 Remote Similarity NPC270170
0.6727 Remote Similarity NPC100380
0.6727 Remote Similarity NPC4079
0.6727 Remote Similarity NPC236355
0.6727 Remote Similarity NPC262558
0.6727 Remote Similarity NPC14917
0.6727 Remote Similarity NPC8610
0.6724 Remote Similarity NPC22182
0.6716 Remote Similarity NPC117804
0.6714 Remote Similarity NPC309852
0.6667 Remote Similarity NPC176621
0.6667 Remote Similarity NPC470078
0.6667 Remote Similarity NPC474562
0.6667 Remote Similarity NPC234707
0.6667 Remote Similarity NPC225467
0.6667 Remote Similarity NPC5734
0.6667 Remote Similarity NPC275472
0.6667 Remote Similarity NPC477686
0.6667 Remote Similarity NPC267514
0.6667 Remote Similarity NPC305501
0.6667 Remote Similarity NPC200258
0.6667 Remote Similarity NPC145755
0.6667 Remote Similarity NPC255781
0.6667 Remote Similarity NPC115023
0.6667 Remote Similarity NPC25771
0.6667 Remote Similarity NPC15325
0.6667 Remote Similarity NPC181587
0.662 Remote Similarity NPC476346
0.662 Remote Similarity NPC293803
0.6618 Remote Similarity NPC139397
0.6618 Remote Similarity NPC136473
0.6618 Remote Similarity NPC474060
0.6615 Remote Similarity NPC52449
0.6615 Remote Similarity NPC169275
0.661 Remote Similarity NPC474141
0.6607 Remote Similarity NPC91962
0.6575 Remote Similarity NPC189485
0.6571 Remote Similarity NPC474228
0.6571 Remote Similarity NPC303613
0.6567 Remote Similarity NPC290350
0.6567 Remote Similarity NPC4370
0.6562 Remote Similarity NPC60565
0.6562 Remote Similarity NPC475795
0.6562 Remote Similarity NPC260573
0.6552 Remote Similarity NPC27438
0.6552 Remote Similarity NPC236623
0.6545 Remote Similarity NPC86683
0.6538 Remote Similarity NPC111474
0.6538 Remote Similarity NPC183670
0.6528 Remote Similarity NPC1254
0.6528 Remote Similarity NPC112680
0.6528 Remote Similarity NPC69408
0.6528 Remote Similarity NPC110725
0.6528 Remote Similarity NPC474463
0.6528 Remote Similarity NPC292589
0.6522 Remote Similarity NPC260040
0.6522 Remote Similarity NPC35734
0.6522 Remote Similarity NPC307176
0.6522 Remote Similarity NPC282593
0.6522 Remote Similarity NPC159577
0.6515 Remote Similarity NPC268039
0.6515 Remote Similarity NPC183422
0.6491 Remote Similarity NPC145311
0.6486 Remote Similarity NPC27817
0.6486 Remote Similarity NPC170793
0.6481 Remote Similarity NPC292463
0.6481 Remote Similarity NPC301972
0.6479 Remote Similarity NPC255021
0.6471 Remote Similarity NPC239039
0.6462 Remote Similarity NPC472306
0.6452 Remote Similarity NPC49575
0.6452 Remote Similarity NPC267626
0.6452 Remote Similarity NPC193695
0.6452 Remote Similarity NPC230823
0.6452 Remote Similarity NPC55004
0.6441 Remote Similarity NPC471751
0.6429 Remote Similarity NPC474539
0.6429 Remote Similarity NPC21944
0.6429 Remote Similarity NPC190035
0.6418 Remote Similarity NPC323005
0.6418 Remote Similarity NPC259156
0.6418 Remote Similarity NPC242945
0.64 Remote Similarity NPC74086
0.64 Remote Similarity NPC469798
0.64 Remote Similarity NPC469797
0.6393 Remote Similarity NPC470893
0.6393 Remote Similarity NPC188789
0.6393 Remote Similarity NPC297280
0.6389 Remote Similarity NPC225665
0.6389 Remote Similarity NPC169056
0.6389 Remote Similarity NPC166018
0.6377 Remote Similarity NPC182815

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC295777 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
0.7667 Intermediate Similarity NPD4191 Approved
0.7667 Intermediate Similarity NPD4193 Approved
0.7667 Intermediate Similarity NPD4192 Approved
0.7667 Intermediate Similarity NPD4194 Approved
0.7206 Intermediate Similarity NPD4058 Approved
0.7167 Intermediate Similarity NPD287 Approved
0.7119 Intermediate Similarity NPD4219 Approved
0.7091 Intermediate Similarity NPD8262 Approved
0.6957 Remote Similarity NPD4687 Approved
0.6912 Remote Similarity NPD5276 Approved
0.6875 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6765 Remote Similarity NPD4691 Approved
0.6714 Remote Similarity NPD5733 Approved
0.6618 Remote Similarity NPD4137 Phase 3
0.6522 Remote Similarity NPD4747 Approved
0.64 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6267 Remote Similarity NPD4195 Approved
0.6232 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7331 Phase 2
0.6087 Remote Similarity NPD3709 Clinical (unspecified phase)
0.6 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6 Remote Similarity NPD1696 Phase 3
0.5974 Remote Similarity NPD4695 Discontinued
0.5962 Remote Similarity NPD319 Phase 1
0.5946 Remote Similarity NPD8039 Approved
0.5897 Remote Similarity NPD8028 Phase 2
0.5833 Remote Similarity NPD7143 Approved
0.5833 Remote Similarity NPD7144 Approved
0.5797 Remote Similarity NPD7341 Phase 2
0.5783 Remote Similarity NPD4518 Approved
0.5753 Remote Similarity NPD7152 Approved
0.5753 Remote Similarity NPD7150 Approved
0.5753 Remote Similarity NPD7151 Approved
0.5741 Remote Similarity NPD5783 Phase 3
0.5735 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5733 Remote Similarity NPD8264 Approved
0.5732 Remote Similarity NPD5280 Approved
0.5732 Remote Similarity NPD5690 Phase 2
0.5732 Remote Similarity NPD5279 Phase 3
0.5732 Remote Similarity NPD4694 Approved
0.5714 Remote Similarity NPD539 Approved
0.5714 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5694 Remote Similarity NPD6922 Approved
0.5694 Remote Similarity NPD6923 Approved
0.5667 Remote Similarity NPD4220 Pre-registration
0.5663 Remote Similarity NPD3573 Approved
0.5647 Remote Similarity NPD5207 Approved
0.5625 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5209 Approved
0.5625 Remote Similarity NPD4223 Phase 3
0.5625 Remote Similarity NPD4221 Approved
0.561 Remote Similarity NPD1694 Approved

Structure

External Identifiers

PubChem CID   638014
ChEMBL   CHEMBL559945
ZINC  

Physicochemical Properties

Molecular Weight:  192.15
ALogP:  1.5768
MLogP:  2.78
XLogP:  3.65
# Rotatable Bonds:  6
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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