Natural Product: NPC114464

Natural Product ID:  NPC114464
Common Name:   4,7-Dioxadispiro[4.0.4^{6}.2^{5}]Dodeca-1,9-Diene-3,8-Dione
IUPAC Name:   4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione
Synonyms:  
Molecular Formula:   C10H8O4
Standard InCHIKey:  JLUQTCXCAFSSLD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
Canonical SMILES:  O=C1C=CC2(O1)CCC12C=CC(=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
NPO12690 Caltha palustris Species Ranunculaceae Eukaryota TCM_Taiwan*
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota TCM_Taiwan*
NPO23628 Imperata cylindrica Species Poaceae Eukaryota TCM_Taiwan*
NPO6583 Clematis chinensis Species Ranunculaceae Eukaryota TCM_Taiwan*
NPO6583 Clematis chinensis Species Ranunculaceae Eukaryota TM-MC*
NPO10868 Clematis hexapetala Species Ranunculaceae Eukaryota TM-MC*
NPO16314.1 Clematis terniflora var. mandshurica Varieties Ranunculaceae Eukaryota TM-MC*
NPO9693 Clematis manshurica Species Ranunculaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 74816.95 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
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 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 94623.72 nM PubChem BioAssay data set
NPT573 Cell Line M19-MEL Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 51641.64 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT574 Cell Line XF498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 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
NPT575 Cell Line KM-20L2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 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
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT731 Cell Line LXFL 529 Homo sapiens GI50 81283.05 nM PubChem BioAssay data set
NPT576 Cell Line DMS-114 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 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
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT577 Cell Line RXF 631 Homo sapiens GI50 70957.78 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT578 Cell Line SNB-78 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT579 Cell Line DLD-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 86496.79 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
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT732 Cell Line HOP-18 Homo sapiens GI50 100000 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 NPC114464 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
0.7143 Intermediate Similarity NPC276299
0.7 Intermediate Similarity NPC470688
0.6912 Remote Similarity NPC26223
0.6857 Remote Similarity NPC25747
0.6857 Remote Similarity NPC148233
0.6849 Remote Similarity NPC470693
0.6761 Remote Similarity NPC19769
0.6761 Remote Similarity NPC220766
0.6667 Remote Similarity NPC248125
0.6667 Remote Similarity NPC191233
0.6667 Remote Similarity NPC124586
0.6622 Remote Similarity NPC265574
0.662 Remote Similarity NPC308457
0.6582 Remote Similarity NPC475699
0.6579 Remote Similarity NPC287878
0.6567 Remote Similarity NPC230296
0.6567 Remote Similarity NPC245002
0.6528 Remote Similarity NPC470123
0.6528 Remote Similarity NPC96414
0.6522 Remote Similarity NPC133600
0.65 Remote Similarity NPC473981
0.65 Remote Similarity NPC473980
0.6494 Remote Similarity NPC474280
0.6494 Remote Similarity NPC474758
0.6486 Remote Similarity NPC475760
0.6456 Remote Similarity NPC10572
0.6438 Remote Similarity NPC116013
0.6438 Remote Similarity NPC201356
0.6418 Remote Similarity NPC478117
0.64 Remote Similarity NPC88877
0.64 Remote Similarity NPC476591
0.6377 Remote Similarity NPC474084
0.6364 Remote Similarity NPC474705
0.6351 Remote Similarity NPC194871
0.6351 Remote Similarity NPC21998
0.6351 Remote Similarity NPC203335
0.6338 Remote Similarity NPC26810
0.6338 Remote Similarity NPC151648
0.6329 Remote Similarity NPC123360
0.6324 Remote Similarity NPC86948
0.6301 Remote Similarity NPC182794
0.6292 Remote Similarity NPC156553
0.6292 Remote Similarity NPC1108
0.6286 Remote Similarity NPC22897
0.6286 Remote Similarity NPC286189
0.6286 Remote Similarity NPC159650
0.6282 Remote Similarity NPC107654
0.6282 Remote Similarity NPC117746
0.6282 Remote Similarity NPC470686
0.6282 Remote Similarity NPC259599
0.6282 Remote Similarity NPC15499
0.6282 Remote Similarity NPC294434
0.6269 Remote Similarity NPC159535
0.6269 Remote Similarity NPC151761
0.6267 Remote Similarity NPC63873
0.6267 Remote Similarity NPC470256
0.6267 Remote Similarity NPC276290
0.6265 Remote Similarity NPC475690
0.625 Remote Similarity NPC210303
0.625 Remote Similarity NPC474658
0.625 Remote Similarity NPC68156
0.625 Remote Similarity NPC44343
0.625 Remote Similarity NPC474774
0.625 Remote Similarity NPC475073
0.625 Remote Similarity NPC179087
0.625 Remote Similarity NPC15912
0.625 Remote Similarity NPC474278
0.625 Remote Similarity NPC473737
0.6234 Remote Similarity NPC475762
0.6234 Remote Similarity NPC84038
0.6216 Remote Similarity NPC37382
0.6203 Remote Similarity NPC329852
0.6197 Remote Similarity NPC429928
0.619 Remote Similarity NPC44261
0.6184 Remote Similarity NPC151481
0.6184 Remote Similarity NPC232812
0.6184 Remote Similarity NPC475982
0.6173 Remote Similarity NPC279532
0.6164 Remote Similarity NPC470808
0.6154 Remote Similarity NPC27264
0.6154 Remote Similarity NPC16349
0.6154 Remote Similarity NPC222244
0.6145 Remote Similarity NPC325031
0.6145 Remote Similarity NPC78677
0.6145 Remote Similarity NPC59994
0.6143 Remote Similarity NPC189700
0.6133 Remote Similarity NPC472266
0.6133 Remote Similarity NPC122627
0.6125 Remote Similarity NPC203277
0.6104 Remote Similarity NPC37929
0.6104 Remote Similarity NPC202011
0.6104 Remote Similarity NPC64234
0.6104 Remote Similarity NPC67183
0.6104 Remote Similarity NPC469660
0.6098 Remote Similarity NPC99651
0.6098 Remote Similarity NPC55304
0.6098 Remote Similarity NPC475210
0.6098 Remote Similarity NPC271632
0.6098 Remote Similarity NPC178277
0.6098 Remote Similarity NPC226226
0.6081 Remote Similarity NPC476589
0.6081 Remote Similarity NPC282760
0.6081 Remote Similarity NPC131174
0.6076 Remote Similarity NPC114727
0.6076 Remote Similarity NPC315843
0.6076 Remote Similarity NPC476590
0.6076 Remote Similarity NPC476355
0.6071 Remote Similarity NPC26624
0.6061 Remote Similarity NPC148056
0.6053 Remote Similarity NPC310210
0.6053 Remote Similarity NPC474823
0.6053 Remote Similarity NPC218477
0.6049 Remote Similarity NPC473825
0.6049 Remote Similarity NPC57744
0.6049 Remote Similarity NPC475711
0.6047 Remote Similarity NPC471185
0.6047 Remote Similarity NPC130030
0.6047 Remote Similarity NPC215364
0.6029 Remote Similarity NPC478120
0.6027 Remote Similarity NPC132243
0.6027 Remote Similarity NPC217940
0.6027 Remote Similarity NPC474723
0.6027 Remote Similarity NPC474729
0.6027 Remote Similarity NPC68110
0.6026 Remote Similarity NPC316185
0.6 Remote Similarity NPC478192
0.6 Remote Similarity NPC478195
0.6 Remote Similarity NPC146811
0.6 Remote Similarity NPC475947
0.6 Remote Similarity NPC161038
0.6 Remote Similarity NPC478196
0.6 Remote Similarity NPC170286
0.6 Remote Similarity NPC161045
0.6 Remote Similarity NPC478191
0.6 Remote Similarity NPC315559
0.6 Remote Similarity NPC478194
0.6 Remote Similarity NPC478193
0.5978 Remote Similarity NPC127197
0.5977 Remote Similarity NPC69082
0.5977 Remote Similarity NPC279267
0.5977 Remote Similarity NPC204048
0.5976 Remote Similarity NPC184737
0.5976 Remote Similarity NPC469510
0.5976 Remote Similarity NPC128276
0.5974 Remote Similarity NPC475004
0.5972 Remote Similarity NPC79756
0.5972 Remote Similarity NPC98519
0.597 Remote Similarity NPC151919
0.5952 Remote Similarity NPC42470
0.5952 Remote Similarity NPC471325
0.5949 Remote Similarity NPC12815
0.5949 Remote Similarity NPC215745
0.5949 Remote Similarity NPC238948
0.5926 Remote Similarity NPC68819
0.5926 Remote Similarity NPC301525
0.5921 Remote Similarity NPC225272
0.5915 Remote Similarity NPC187770
0.5909 Remote Similarity NPC160138
0.5909 Remote Similarity NPC275316
0.5909 Remote Similarity NPC15789
0.5909 Remote Similarity NPC236338
0.5909 Remote Similarity NPC476600
0.5904 Remote Similarity NPC270126
0.5904 Remote Similarity NPC1180
0.589 Remote Similarity NPC15193
0.5889 Remote Similarity NPC474098
0.5889 Remote Similarity NPC475995
0.5889 Remote Similarity NPC473448
0.5882 Remote Similarity NPC474028
0.5882 Remote Similarity NPC474439
0.5882 Remote Similarity NPC474252
0.5882 Remote Similarity NPC35556
0.5882 Remote Similarity NPC173609
0.5882 Remote Similarity NPC313677
0.5875 Remote Similarity NPC140287
0.587 Remote Similarity NPC473330
0.587 Remote Similarity NPC473316
0.5867 Remote Similarity NPC273600
0.5867 Remote Similarity NPC133904
0.5862 Remote Similarity NPC107986
0.5862 Remote Similarity NPC11804
0.5862 Remote Similarity NPC473651
0.5862 Remote Similarity NPC231009
0.5862 Remote Similarity NPC110710
0.5862 Remote Similarity NPC82795
0.5862 Remote Similarity NPC286338
0.5862 Remote Similarity NPC474424
0.5862 Remote Similarity NPC66346
0.5862 Remote Similarity NPC132496
0.5862 Remote Similarity NPC223871
0.5862 Remote Similarity NPC322529
0.5862 Remote Similarity NPC473669
0.5862 Remote Similarity NPC103284
0.5862 Remote Similarity NPC473478
0.5862 Remote Similarity NPC1083
0.5862 Remote Similarity NPC283085
0.5854 Remote Similarity NPC97516
0.5854 Remote Similarity NPC275530
0.5854 Remote Similarity NPC141789
0.5854 Remote Similarity NPC171204

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC114464 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
0.6081 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5915 Remote Similarity NPD9119 Approved
0.5915 Remote Similarity NPD69 Approved
0.5775 Remote Similarity NPD9118 Approved
0.5698 Remote Similarity NPD5209 Approved

Structure

External Identifiers

PubChem CID   10496
ChEMBL   CHEMBL1972777
ZINC  

Physicochemical Properties

Molecular Weight:  192.04
ALogP:  0.4814
MLogP:  2.12
XLogP:  0.492
# Rotatable Bonds:  0
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  14

Download Data

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