Natural Product: NPC223804

Natural Product ID:  NPC223804
Common Name:   (2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Non-3-Ene
IUPAC Name:   (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Synonyms:  
Molecular Formula:   C13H12O2
Standard InCHIKey:  WTRXKCNFPMTAJV-BWODNOAJSA-N
Standard InCHI:  InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+/t13-/m1/s1
Canonical SMILES:  CC#CC#C/C=C/1C=C[C@]2(O1)CCCO2
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
NPO6879 Laetia corymbulosa Species Salicaceae Eukaryota UNPD*
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota UNPD*
NPO3028 Plagius flosculosus Species Asteraceae Eukaryota PMID[16499337]
NPO13840 Streptomyces incarnatus Species Streptomycetaceae Bacteria UNPD*
NPO29083 Matricaria chamomilla Species Asteraceae Eukaryota TCM_Taiwan*
NPO24071 Girgensohnia diptera Species Chenopodiaceae Eukaryota UNPD*
NPO28772 Polygonum mite Species Polygonaceae Eukaryota UNPD*
NPO20180 Rabdosia loxothyrsa Species Lamiaceae Eukaryota UNPD*
NPO3867 Smallanthus glabratus Species Asteraceae Eukaryota UNPD*
NPO20602 Trichomanes reniforme Species Hymenophyllaceae Eukaryota UNPD*
NPO19748 Aspergillus phoenicis Species Aspergillaceae Eukaryota UNPD*
NPO10235 Castanopsis eyrei Species Fagaceae Eukaryota UNPD*
NPO21477 Euryops rupestris Species Asteraceae Eukaryota UNPD*
NPO12656 Holarrhena febrifuga Species Apocynaceae Eukaryota UNPD*
NPO17203 Impatiens siculifer Species Balsaminaceae Eukaryota UNPD*
NPO24575 Calea pinnatifida Species Asteraceae Eukaryota UNPD*
NPO26097 Pycnoclavella kottae Species Pycnoclavellidae Eukaryota UNPD*
NPO26590 Wagneriopteris formosa NA NA NA UNPD*
NPO1048 Ajuga reptans Species Lamiaceae Eukaryota UNPD*
NPO8432 Haminoea orbignyana Species Haminoeidae Eukaryota UNPD*
NPO11665 Kloeckera brevis NA NA NA UNPD*
NPO25177 Balsamorhiza deltoidea Species Asteraceae Eukaryota UNPD*
NPO12907 Hypericum carinatum Species Hypericaceae Eukaryota UNPD*
NPO22051 Litsea verticillata Species Lauraceae Eukaryota UNPD*
NPO17743 Solanum aculeatum Species Solanaceae Eukaryota UNPD*
NPO20253 Eucalyptus decorticans Species Myrtaceae Eukaryota UNPD*
NPO14477 Comamonas testosteroni Species Comamonadaceae Bacteria UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT15 Cell Line Jurkat Homo sapiens IC50 = 11200 nM 16499337
NPT15 Cell Line Jurkat Homo sapiens IC50 = 14100 nM 16499337
NPT116 Cell Line HL-60 Homo sapiens IC50 = 16200 nM 16499337

  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 NPC223804 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
0.9636 High Similarity NPC474588
0.9636 High Similarity NPC474711
0.8727 High Similarity NPC9611
0.8727 High Similarity NPC151923
0.7619 Intermediate Similarity NPC474723
0.7619 Intermediate Similarity NPC474729
0.75 Intermediate Similarity NPC90463
0.7097 Intermediate Similarity NPC474869
0.697 Remote Similarity NPC471460
0.6774 Remote Similarity NPC474913
0.6615 Remote Similarity NPC133600
0.6557 Remote Similarity NPC106531
0.6471 Remote Similarity NPC475618
0.6406 Remote Similarity NPC86948
0.6406 Remote Similarity NPC245002
0.6377 Remote Similarity NPC220766
0.6364 Remote Similarity NPC222852
0.6351 Remote Similarity NPC472173
0.6349 Remote Similarity NPC151761
0.6349 Remote Similarity NPC159535
0.6349 Remote Similarity NPC269615
0.6286 Remote Similarity NPC191233
0.6269 Remote Similarity NPC299730
0.6173 Remote Similarity NPC30915
0.6167 Remote Similarity NPC90490
0.6143 Remote Similarity NPC182794
0.614 Remote Similarity NPC57923
0.6119 Remote Similarity NPC474267
0.6111 Remote Similarity NPC287705
0.6087 Remote Similarity NPC473737
0.6066 Remote Similarity NPC82446
0.6061 Remote Similarity NPC44542
0.6061 Remote Similarity NPC472445
0.6029 Remote Similarity NPC476585
0.6029 Remote Similarity NPC130953
0.6027 Remote Similarity NPC470693
0.6 Remote Similarity NPC477457
0.6 Remote Similarity NPC477456
0.5972 Remote Similarity NPC225272
0.5968 Remote Similarity NPC291437
0.5968 Remote Similarity NPC328784
0.5942 Remote Similarity NPC15193
0.5926 Remote Similarity NPC474028
0.5926 Remote Similarity NPC474439
0.5921 Remote Similarity NPC472174
0.5921 Remote Similarity NPC470686
0.5915 Remote Similarity NPC131174
0.589 Remote Similarity NPC474823
0.5873 Remote Similarity NPC71053
0.5873 Remote Similarity NPC59408
0.5862 Remote Similarity NPC206906
0.5857 Remote Similarity NPC44343
0.5857 Remote Similarity NPC132243
0.5857 Remote Similarity NPC476584
0.5857 Remote Similarity NPC475073
0.5857 Remote Similarity NPC179087
0.5857 Remote Similarity NPC210303
0.5854 Remote Similarity NPC475714
0.5846 Remote Similarity NPC110732
0.5844 Remote Similarity NPC478194
0.5844 Remote Similarity NPC478196
0.5844 Remote Similarity NPC478195
0.5844 Remote Similarity NPC478193
0.5844 Remote Similarity NPC478191
0.5844 Remote Similarity NPC478192
0.5833 Remote Similarity NPC37382
0.5833 Remote Similarity NPC26600
0.5833 Remote Similarity NPC276299
0.5833 Remote Similarity NPC47946
0.5821 Remote Similarity NPC265551
0.5821 Remote Similarity NPC471279
0.5821 Remote Similarity NPC212730
0.5821 Remote Similarity NPC471277
0.5821 Remote Similarity NPC474825
0.5814 Remote Similarity NPC242877
0.5814 Remote Similarity NPC64913
0.5811 Remote Similarity NPC475004
0.5811 Remote Similarity NPC232812
0.5806 Remote Similarity NPC135698
0.5797 Remote Similarity NPC98519
0.5797 Remote Similarity NPC309408
0.5758 Remote Similarity NPC478117
0.5738 Remote Similarity NPC197467
0.5735 Remote Similarity NPC469373
0.5735 Remote Similarity NPC478096
0.5735 Remote Similarity NPC189700
0.5735 Remote Similarity NPC474084
0.5733 Remote Similarity NPC37929
0.5733 Remote Similarity NPC64234
0.5714 Remote Similarity NPC26810
0.5714 Remote Similarity NPC151648
0.5696 Remote Similarity NPC68156
0.5696 Remote Similarity NPC473825
0.5694 Remote Similarity NPC476589
0.5694 Remote Similarity NPC133904
0.5694 Remote Similarity NPC470123
0.5694 Remote Similarity NPC471566
0.5694 Remote Similarity NPC471565
0.5694 Remote Similarity NPC7940
0.5694 Remote Similarity NPC476586
0.5676 Remote Similarity NPC63873
0.5676 Remote Similarity NPC477117
0.5676 Remote Similarity NPC280374
0.5672 Remote Similarity NPC150717
0.5672 Remote Similarity NPC221763
0.5667 Remote Similarity NPC12907
0.5652 Remote Similarity NPC478095
0.5652 Remote Similarity NPC143810
0.5652 Remote Similarity NPC286189
0.5652 Remote Similarity NPC159650
0.5652 Remote Similarity NPC83838
0.5652 Remote Similarity NPC22897
0.5616 Remote Similarity NPC470033
0.5616 Remote Similarity NPC146811
0.5616 Remote Similarity NPC469446
0.5616 Remote Similarity NPC248125

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC223804 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
0.5625 Remote Similarity NPD6927 Phase 3

Structure

External Identifiers

PubChem CID   44575220
ChEMBL   CHEMBL445872
ZINC  

Physicochemical Properties

Molecular Weight:  200.08
ALogP:  1.459
MLogP:  2.67
XLogP:  2.884
# Rotatable Bonds:  0
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  15

Download Data

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