Natural Product: NPC86948

Natural Product ID:  NPC86948
Common Name:   6-Pentylpyran-2-One
IUPAC Name:   6-pentylpyran-2-one
Synonyms:  
Molecular Formula:   C10H14O2
Standard InCHIKey:  MAUFTTLGOUBZNA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
Canonical SMILES:  CCCCCc1cccc(=O)o1
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
NPO32641 trichoderma aureoviride Species Hypocreaceae Eukaryota PMID[9917301]
NPO30281 Myrothecium Genus Stachybotryaceae Eukaryota PMID[15802853]
NPO5589 Trichoderma koningii Species Hypocreaceae Eukaryota DOI[10.1016/0038-0717(88)90050-8]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT141 Organism Agrobacterium tumefaciens Agrobacterium tumefaciens Activity = -35.5 % 10.1021/np50107a012
NPT119 Organism Triticum aestivum Triticum aestivum GI = 100 % 9917301
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 44157.04 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 57942.87 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 19331.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27535.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8707.6 nM PubChem BioAssay data set

  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 NPC86948 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
0.8621 High Similarity NPC429928
0.8182 Intermediate Similarity NPC191643
0.8136 Intermediate Similarity NPC159650
0.8136 Intermediate Similarity NPC22897
0.8136 Intermediate Similarity NPC133600
0.807 Intermediate Similarity NPC173157
0.7963 Intermediate Similarity NPC234084
0.7937 Intermediate Similarity NPC315115
0.7931 Intermediate Similarity NPC150717
0.7778 Intermediate Similarity NPC471556
0.7778 Intermediate Similarity NPC471566
0.7778 Intermediate Similarity NPC471565
0.7705 Intermediate Similarity NPC26223
0.7692 Intermediate Similarity NPC313444
0.7627 Intermediate Similarity NPC221763
0.7619 Intermediate Similarity NPC477457
0.7619 Intermediate Similarity NPC477456
0.7586 Intermediate Similarity NPC218486
0.7581 Intermediate Similarity NPC15193
0.7538 Intermediate Similarity NPC132286
0.75 Intermediate Similarity NPC275316
0.75 Intermediate Similarity NPC220766
0.7463 Intermediate Similarity NPC316029
0.7463 Intermediate Similarity NPC315285
0.7463 Intermediate Similarity NPC315597
0.7455 Intermediate Similarity NPC128520
0.7424 Intermediate Similarity NPC238223
0.7419 Intermediate Similarity NPC309408
0.7385 Intermediate Similarity NPC191233
0.7344 Intermediate Similarity NPC148233
0.7344 Intermediate Similarity NPC308457
0.7344 Intermediate Similarity NPC25747
0.7313 Intermediate Similarity NPC470693
0.7231 Intermediate Similarity NPC182794
0.7231 Intermediate Similarity NPC96414
0.7188 Intermediate Similarity NPC2328
0.7167 Intermediate Similarity NPC25038
0.7167 Intermediate Similarity NPC478117
0.7164 Intermediate Similarity NPC477117
0.7164 Intermediate Similarity NPC475760
0.7143 Intermediate Similarity NPC90490
0.7121 Intermediate Similarity NPC201356
0.7121 Intermediate Similarity NPC124586
0.7121 Intermediate Similarity NPC469446
0.7121 Intermediate Similarity NPC146811
0.7101 Intermediate Similarity NPC133098
0.7097 Intermediate Similarity NPC189700
0.7059 Intermediate Similarity NPC232812
0.7049 Intermediate Similarity NPC472808
0.7049 Intermediate Similarity NPC324224
0.7049 Intermediate Similarity NPC245002
0.7031 Intermediate Similarity NPC26810
0.7018 Intermediate Similarity NPC82446
0.7 Intermediate Similarity NPC478120
0.6957 Remote Similarity NPC37929
0.6957 Remote Similarity NPC476037
0.6957 Remote Similarity NPC64234
0.6957 Remote Similarity NPC476012
0.6949 Remote Similarity NPC106531
0.6923 Remote Similarity NPC179087
0.6923 Remote Similarity NPC44343
0.6923 Remote Similarity NPC210303
0.6923 Remote Similarity NPC132243
0.6923 Remote Similarity NPC473737
0.6912 Remote Similarity NPC63873
0.6912 Remote Similarity NPC474823
0.6912 Remote Similarity NPC287705
0.6897 Remote Similarity NPC236338
0.6885 Remote Similarity NPC474913
0.6875 Remote Similarity NPC299730
0.6875 Remote Similarity NPC130953
0.6875 Remote Similarity NPC79756
0.6866 Remote Similarity NPC37382
0.6857 Remote Similarity NPC475762
0.6852 Remote Similarity NPC57923
0.6849 Remote Similarity NPC315394
0.6849 Remote Similarity NPC473825
0.6849 Remote Similarity NPC316324
0.6825 Remote Similarity NPC474084
0.6818 Remote Similarity NPC173409
0.6818 Remote Similarity NPC53136
0.6812 Remote Similarity NPC473277
0.6812 Remote Similarity NPC151481
0.6812 Remote Similarity NPC475004
0.6786 Remote Similarity NPC270706
0.6769 Remote Similarity NPC68044
0.6769 Remote Similarity NPC217537
0.6765 Remote Similarity NPC21998
0.6761 Remote Similarity NPC185186
0.6761 Remote Similarity NPC329914
0.6761 Remote Similarity NPC329890
0.6761 Remote Similarity NPC327383
0.6724 Remote Similarity NPC126184
0.6724 Remote Similarity NPC15912
0.6721 Remote Similarity NPC151761
0.6721 Remote Similarity NPC322461
0.6721 Remote Similarity NPC269615
0.6721 Remote Similarity NPC159535
0.6719 Remote Similarity NPC222852
0.6719 Remote Similarity NPC97570
0.6719 Remote Similarity NPC474267
0.6719 Remote Similarity NPC302564
0.6716 Remote Similarity NPC19769
0.6716 Remote Similarity NPC470688
0.6716 Remote Similarity NPC476589
0.6714 Remote Similarity NPC59558
0.6667 Remote Similarity NPC474774
0.6667 Remote Similarity NPC218477
0.6667 Remote Similarity NPC128280
0.6667 Remote Similarity NPC217940
0.6667 Remote Similarity NPC470686
0.6667 Remote Similarity NPC155849
0.6622 Remote Similarity NPC54996
0.6622 Remote Similarity NPC68156
0.662 Remote Similarity NPC316185
0.662 Remote Similarity NPC293114
0.662 Remote Similarity NPC181587
0.6618 Remote Similarity NPC248125
0.6618 Remote Similarity NPC276299
0.6618 Remote Similarity NPC470033
0.6615 Remote Similarity NPC98519
0.661 Remote Similarity NPC27264
0.661 Remote Similarity NPC15789
0.6575 Remote Similarity NPC329826
0.6575 Remote Similarity NPC260396
0.6575 Remote Similarity NPC327041
0.6575 Remote Similarity NPC285840
0.6575 Remote Similarity NPC469414
0.6571 Remote Similarity NPC265574
0.6567 Remote Similarity NPC475618
0.6528 Remote Similarity NPC287878
0.6528 Remote Similarity NPC284006
0.6522 Remote Similarity NPC225272
0.6522 Remote Similarity NPC203335
0.6522 Remote Similarity NPC122627
0.6515 Remote Similarity NPC151648
0.6508 Remote Similarity NPC51846
0.6508 Remote Similarity NPC325977
0.65 Remote Similarity NPC148056
0.6491 Remote Similarity NPC47946
0.6491 Remote Similarity NPC26600
0.6486 Remote Similarity NPC188860
0.6471 Remote Similarity NPC131174
0.6471 Remote Similarity NPC133904
0.6462 Remote Similarity NPC478095
0.6462 Remote Similarity NPC286189
0.6462 Remote Similarity NPC329550
0.6447 Remote Similarity NPC271632
0.6441 Remote Similarity NPC207815
0.6441 Remote Similarity NPC135698
0.6438 Remote Similarity NPC107654
0.6438 Remote Similarity NPC315843
0.6429 Remote Similarity NPC79220
0.6429 Remote Similarity NPC280374
0.6406 Remote Similarity NPC223804
0.6406 Remote Similarity NPC129150
0.6406 Remote Similarity NPC474825
0.6406 Remote Similarity NPC44542
0.6406 Remote Similarity NPC294938
0.64 Remote Similarity NPC471225
0.64 Remote Similarity NPC233071
0.64 Remote Similarity NPC475711
0.64 Remote Similarity NPC474026
0.6393 Remote Similarity NPC151919
0.6379 Remote Similarity NPC197467
0.6377 Remote Similarity NPC116013
0.6377 Remote Similarity NPC284447
0.6364 Remote Similarity NPC251042
0.6364 Remote Similarity NPC229252
0.6364 Remote Similarity NPC174447
0.6364 Remote Similarity NPC122521
0.6364 Remote Similarity NPC221250
0.6364 Remote Similarity NPC143857
0.6364 Remote Similarity NPC19241
0.6351 Remote Similarity NPC478194
0.6351 Remote Similarity NPC478191
0.6351 Remote Similarity NPC478193
0.6351 Remote Similarity NPC478195
0.6351 Remote Similarity NPC478196
0.6351 Remote Similarity NPC478192
0.6338 Remote Similarity NPC475982
0.6333 Remote Similarity NPC221467
0.6324 Remote Similarity NPC470808
0.6324 Remote Similarity NPC114464
0.6316 Remote Similarity NPC182292
0.6316 Remote Similarity NPC248775
0.6308 Remote Similarity NPC478096
0.6308 Remote Similarity NPC223679
0.6308 Remote Similarity NPC469373
0.6308 Remote Similarity NPC254095
0.6301 Remote Similarity NPC474705
0.6296 Remote Similarity NPC291712
0.6286 Remote Similarity NPC470442
0.6286 Remote Similarity NPC472266
0.6269 Remote Similarity NPC40082
0.6267 Remote Similarity NPC261732
0.625 Remote Similarity NPC469660
0.625 Remote Similarity NPC202011
0.6234 Remote Similarity NPC470149
0.6234 Remote Similarity NPC1180

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86948 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
0.6471 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6441 Remote Similarity NPD4220 Pre-registration
0.623 Remote Similarity NPD6927 Phase 3
0.6207 Remote Similarity NPD3174 Discontinued
0.6184 Remote Similarity NPD4756 Discovery
0.6119 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6 Remote Similarity NPD5343 Approved
0.6 Remote Similarity NPD5209 Approved
0.5926 Remote Similarity NPD9115 Approved
0.5921 Remote Similarity NPD8039 Approved
0.5902 Remote Similarity NPD3173 Approved
0.5833 Remote Similarity NPD1282 Approved
0.5797 Remote Similarity NPD4193 Approved
0.5797 Remote Similarity NPD4194 Approved
0.5797 Remote Similarity NPD4192 Approved
0.5797 Remote Similarity NPD4191 Approved
0.5763 Remote Similarity NPD6097 Approved
0.5763 Remote Similarity NPD6096 Approved
0.5714 Remote Similarity NPD29 Approved
0.5714 Remote Similarity NPD28 Approved
0.5694 Remote Similarity NPD6108 Clinical (unspecified phase)
0.569 Remote Similarity NPD9297 Discontinued
0.569 Remote Similarity NPD9091 Suspended
0.5667 Remote Similarity NPD4222 Approved
0.5667 Remote Similarity NPD39 Approved
0.5616 Remote Similarity NPD4247 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   33960
ChEMBL   CHEMBL503899
ZINC  

Physicochemical Properties

Molecular Weight:  166.10
ALogP:  -0.2661
MLogP:  2.34
XLogP:  2.614
# Rotatable Bonds:  5
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  12

Download Data

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