Natural Product: NPC280680

Natural Product ID:  NPC280680
Common Name:   Petalopurpurenol
IUPAC Name:   3,5,7-trihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]chromen-4-one
Synonyms:   Petalopurpurenol
Molecular Formula:   C25H24O7
Standard InCHIKey:  LBBKHSYDJWHLOM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-16-15(6-7-17(27)23(16)32-25)24-22(30)21(29)20-18(28)11-14(26)12-19(20)31-24/h5-8,10-12,26-28,30H,4,9H2,1-3H3
Canonical SMILES:  CC(=CCCC1(C)C=Cc2c(O1)c(O)ccc2c1oc2cc(O)cc(c2c(=O)c1O)O)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
NPO11103 Petalostemon purpureus Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 = 9.9 ug/ml 8882432
NPT2049 Cell Line HT Homo sapiens ED50 = 7.3 ug/ml 8882432
NPT1034 Cell Line Lu1 Homo sapiens ED50 = 14.8 ug/ml 8882432
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 17.1 ug/ml 8882432
NPT1851 Cell Line Col2 Homo sapiens ED50 > 20 ug/ml 8882432
NPT91 Cell Line KB Homo sapiens ED50 = 18.9 ug/ml 8882432
NPT2 Others Unspecified ED50 = 1 ug/ml 8882432
NPT2 Others Unspecified ED50 = 6.7 ug/ml 8882432
NPT762 Cell Line A-431 Homo sapiens ED50 = 11.9 ug/ml 8882432
NPT858 Cell Line LNCaP Homo sapiens ED50 = 14.8 ug/ml 8882432
NPT133 Cell Line ZR-75-1 Homo sapiens ED50 = 4.1 ug/ml 8882432
NPT2 Others Unspecified ED50 = 13.3 ug/ml 8882432

  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 NPC280680 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
0.9548 High Similarity NPC78332
0.9539 High Similarity NPC56786
0.9539 High Similarity NPC80534
0.9477 High Similarity NPC471985
0.9477 High Similarity NPC153512
0.9474 High Similarity NPC236223
0.9474 High Similarity NPC179126
0.9474 High Similarity NPC78326
0.9474 High Similarity NPC270620
0.947 High Similarity NPC200740
0.947 High Similarity NPC54394
0.947 High Similarity NPC252933
0.947 High Similarity NPC125062
0.943 High Similarity NPC476306
0.9419 High Similarity NPC474960
0.9419 High Similarity NPC471973
0.9419 High Similarity NPC139036
0.9416 High Similarity NPC237418
0.9416 High Similarity NPC273843
0.9408 High Similarity NPC279989
0.9408 High Similarity NPC55205
0.9408 High Similarity NPC82325
0.9404 High Similarity NPC50728
0.9404 High Similarity NPC166753
0.9363 High Similarity NPC23298
0.9363 High Similarity NPC186686
0.9363 High Similarity NPC189473
0.9355 High Similarity NPC474290
0.9351 High Similarity NPC472907
0.9351 High Similarity NPC49824
0.9351 High Similarity NPC13779
0.9351 High Similarity NPC475799
0.9351 High Similarity NPC265511
0.9346 High Similarity NPC162351
0.9346 High Similarity NPC472905
0.9346 High Similarity NPC58382
0.9346 High Similarity NPC170492
0.9342 High Similarity NPC236769
0.9342 High Similarity NPC28274
0.9342 High Similarity NPC50403
0.9342 High Similarity NPC133953
0.9338 High Similarity NPC48479
0.9338 High Similarity NPC137062
0.9338 High Similarity NPC270465
0.9338 High Similarity NPC159103
0.9338 High Similarity NPC183950
0.9338 High Similarity NPC177298
0.9338 High Similarity NPC87125
0.9338 High Similarity NPC52005
0.9338 High Similarity NPC287101
0.9338 High Similarity NPC223579
0.9304 High Similarity NPC303174
0.9304 High Similarity NPC239752
0.9304 High Similarity NPC472450
0.9304 High Similarity NPC275780
0.9295 High Similarity NPC200746
0.929 High Similarity NPC136674
0.929 High Similarity NPC75215
0.929 High Similarity NPC67876
0.929 High Similarity NPC110070
0.929 High Similarity NPC189179
0.929 High Similarity NPC472963
0.929 High Similarity NPC227192
0.929 High Similarity NPC224137
0.929 High Similarity NPC93376
0.929 High Similarity NPC203891
0.929 High Similarity NPC101830
0.9286 High Similarity NPC44079
0.9286 High Similarity NPC201451
0.9286 High Similarity NPC26227
0.9281 High Similarity NPC60972
0.9281 High Similarity NPC157784
0.9281 High Similarity NPC37684
0.9281 High Similarity NPC123886
0.9281 High Similarity NPC39732
0.9281 High Similarity NPC63187
0.9276 High Similarity NPC219330
0.9276 High Similarity NPC149127
0.9276 High Similarity NPC286342
0.9276 High Similarity NPC188871
0.9272 High Similarity NPC195202
0.9272 High Similarity NPC120464
0.9272 High Similarity NPC261548
0.9267 High Similarity NPC20791
0.9267 High Similarity NPC179271
0.925 High Similarity NPC476637
0.925 High Similarity NPC165456
0.9245 High Similarity NPC37870
0.9245 High Similarity NPC39091
0.9245 High Similarity NPC43319
0.9245 High Similarity NPC472449
0.9245 High Similarity NPC477517
0.9241 High Similarity NPC472625
0.9236 High Similarity NPC173137
0.9236 High Similarity NPC259456
0.9231 High Similarity NPC18772
0.9231 High Similarity NPC105242
0.9231 High Similarity NPC9609
0.9231 High Similarity NPC115798
0.9231 High Similarity NPC25495
0.9231 High Similarity NPC261004
0.9231 High Similarity NPC143828
0.9231 High Similarity NPC176300
0.9231 High Similarity NPC18607
0.9231 High Similarity NPC184755
0.9231 High Similarity NPC55738
0.9231 High Similarity NPC4481
0.9231 High Similarity NPC19687
0.9231 High Similarity NPC22472
0.9231 High Similarity NPC74178
0.9231 High Similarity NPC253634
0.9231 High Similarity NPC476242
0.9231 High Similarity NPC191459
0.9231 High Similarity NPC288669
0.9231 High Similarity NPC204854
0.9231 High Similarity NPC130894
0.9231 High Similarity NPC7846
0.9231 High Similarity NPC300943
0.9231 High Similarity NPC152166
0.9226 High Similarity NPC3980
0.9226 High Similarity NPC274730
0.9226 High Similarity NPC24640
0.9226 High Similarity NPC55619
0.9226 High Similarity NPC292107
0.9226 High Similarity NPC474520
0.9226 High Similarity NPC276444
0.9226 High Similarity NPC245546
0.9226 High Similarity NPC200388
0.9226 High Similarity NPC98661
0.9226 High Similarity NPC43243
0.9226 High Similarity NPC247017
0.9226 High Similarity NPC266960
0.9226 High Similarity NPC100916
0.9221 High Similarity NPC183878
0.9221 High Similarity NPC160951
0.9221 High Similarity NPC22519
0.9221 High Similarity NPC255350
0.9221 High Similarity NPC176775
0.9221 High Similarity NPC69394
0.9221 High Similarity NPC274327
0.9221 High Similarity NPC47781
0.9221 High Similarity NPC145379
0.9221 High Similarity NPC231018
0.9221 High Similarity NPC86485
0.9216 High Similarity NPC225731
0.9216 High Similarity NPC260895
0.9216 High Similarity NPC205046
0.9216 High Similarity NPC59162
0.9216 High Similarity NPC304295
0.9216 High Similarity NPC76376
0.9205 High Similarity NPC33265
0.9205 High Similarity NPC74881
0.9205 High Similarity NPC62536
0.9205 High Similarity NPC12200
0.9205 High Similarity NPC108406
0.9205 High Similarity NPC51443
0.9193 High Similarity NPC101107
0.9187 High Similarity NPC218226
0.9182 High Similarity NPC293319
0.9182 High Similarity NPC224280
0.9182 High Similarity NPC62261
0.9182 High Similarity NPC156432
0.9177 High Similarity NPC25152
0.9177 High Similarity NPC474162
0.9177 High Similarity NPC329760
0.9177 High Similarity NPC474150
0.9177 High Similarity NPC229632
0.9177 High Similarity NPC472964
0.9172 High Similarity NPC118256
0.9172 High Similarity NPC36217
0.9172 High Similarity NPC204290
0.9172 High Similarity NPC472902
0.9172 High Similarity NPC476280
0.9172 High Similarity NPC192686
0.9172 High Similarity NPC470183
0.9172 High Similarity NPC119209
0.9167 High Similarity NPC78302
0.9167 High Similarity NPC471479
0.9167 High Similarity NPC241904
0.9167 High Similarity NPC29841
0.9167 High Similarity NPC474681
0.9167 High Similarity NPC287979
0.9167 High Similarity NPC218313
0.9167 High Similarity NPC7973
0.9167 High Similarity NPC174908
0.9167 High Similarity NPC471515
0.9167 High Similarity NPC176665
0.9167 High Similarity NPC472438
0.9167 High Similarity NPC218871
0.9167 High Similarity NPC163524
0.9167 High Similarity NPC112954
0.9167 High Similarity NPC235215
0.9167 High Similarity NPC476630
0.9167 High Similarity NPC300727
0.9167 High Similarity NPC305663
0.9161 High Similarity NPC163780
0.9161 High Similarity NPC20830
0.9161 High Similarity NPC472280
0.9161 High Similarity NPC133392
0.9161 High Similarity NPC234255

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC280680 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
0.9267 High Similarity NPD1512 Approved
0.9221 High Similarity NPD2801 Approved
0.9133 High Similarity NPD1511 Approved
0.9032 High Similarity NPD1934 Approved
0.8981 High Similarity NPD3882 Suspended
0.8944 High Similarity NPD6168 Clinical (unspecified phase)
0.8944 High Similarity NPD6166 Phase 2
0.8944 High Similarity NPD6167 Clinical (unspecified phase)
0.8917 High Similarity NPD3817 Phase 2
0.8854 High Similarity NPD2393 Clinical (unspecified phase)
0.8701 High Similarity NPD4378 Clinical (unspecified phase)
0.8675 High Similarity NPD6797 Phase 2
0.8667 High Similarity NPD7054 Approved
0.8623 High Similarity NPD7251 Discontinued
0.8614 High Similarity NPD7472 Approved
0.8571 High Similarity NPD4338 Clinical (unspecified phase)
0.8571 High Similarity NPD7808 Phase 3
0.8503 High Similarity NPD7074 Phase 3
0.8494 Intermediate Similarity NPD3818 Discontinued
0.8385 Intermediate Similarity NPD1465 Phase 2
0.8364 Intermediate Similarity NPD6232 Discontinued
0.8344 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8323 Intermediate Similarity NPD7473 Discontinued
0.8313 Intermediate Similarity NPD4380 Phase 2
0.8282 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.828 Intermediate Similarity NPD6799 Approved
0.8242 Intermediate Similarity NPD5494 Approved
0.8232 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8232 Intermediate Similarity NPD7075 Discontinued
0.8221 Intermediate Similarity NPD5402 Approved
0.8205 Intermediate Similarity NPD3750 Approved
0.8194 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.816 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.816 Intermediate Similarity NPD7819 Suspended
0.8129 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD5403 Approved
0.8118 Intermediate Similarity NPD5844 Phase 1
0.8118 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8117 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.8117 Intermediate Similarity NPD1510 Phase 2
0.8098 Intermediate Similarity NPD6801 Discontinued
0.8086 Intermediate Similarity NPD6599 Discontinued
0.8084 Intermediate Similarity NPD6959 Discontinued
0.8077 Intermediate Similarity NPD1549 Phase 2
0.8065 Intermediate Similarity NPD2796 Approved
0.8023 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD3749 Approved
0.8 Intermediate Similarity NPD5401 Approved
0.8 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD3926 Phase 2
0.7974 Intermediate Similarity NPD1240 Approved
0.7974 Intermediate Similarity NPD943 Approved
0.7885 Intermediate Similarity NPD3748 Approved
0.7871 Intermediate Similarity NPD1607 Approved
0.787 Intermediate Similarity NPD1247 Approved
0.7857 Intermediate Similarity NPD919 Approved
0.7849 Intermediate Similarity NPD3751 Discontinued
0.7829 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7824 Intermediate Similarity NPD3787 Discontinued
0.7818 Intermediate Similarity NPD7411 Suspended
0.7778 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7763 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7722 Intermediate Similarity NPD6100 Approved
0.7722 Intermediate Similarity NPD6099 Approved
0.7692 Intermediate Similarity NPD447 Suspended
0.7688 Intermediate Similarity NPD2800 Approved
0.7669 Intermediate Similarity NPD2533 Approved
0.7669 Intermediate Similarity NPD2534 Approved
0.7669 Intermediate Similarity NPD2532 Approved
0.7661 Intermediate Similarity NPD7199 Phase 2
0.7633 Intermediate Similarity NPD7768 Phase 2
0.763 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD1613 Approved
0.7628 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD7390 Discontinued
0.7598 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD3226 Approved
0.7582 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD230 Phase 1
0.7576 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD6559 Discontinued
0.7569 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD3027 Phase 3
0.7547 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD6234 Discontinued
0.75 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1551 Phase 2
0.75 Intermediate Similarity NPD2935 Discontinued
0.7487 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD6190 Approved
0.7453 Intermediate Similarity NPD2344 Approved
0.7453 Intermediate Similarity NPD2346 Discontinued
0.7423 Intermediate Similarity NPD4628 Phase 3
0.7394 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD7685 Pre-registration
0.7362 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7362 Intermediate Similarity NPD1243 Approved
0.7358 Intermediate Similarity NPD1933 Approved
0.7353 Intermediate Similarity NPD37 Approved
0.7345 Intermediate Similarity NPD7228 Approved
0.7333 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD2799 Discontinued
0.7326 Intermediate Similarity NPD4965 Approved
0.7326 Intermediate Similarity NPD4966 Approved
0.7326 Intermediate Similarity NPD4967 Phase 2
0.7325 Intermediate Similarity NPD4625 Phase 3
0.7321 Intermediate Similarity NPD1653 Approved
0.7317 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD9494 Approved
0.7302 Intermediate Similarity NPD6779 Approved
0.7302 Intermediate Similarity NPD6782 Approved
0.7302 Intermediate Similarity NPD6777 Approved
0.7302 Intermediate Similarity NPD6776 Approved
0.7302 Intermediate Similarity NPD6780 Approved
0.7302 Intermediate Similarity NPD6778 Approved
0.7302 Intermediate Similarity NPD6781 Approved
0.729 Intermediate Similarity NPD1203 Approved
0.7278 Intermediate Similarity NPD3268 Approved
0.7278 Intermediate Similarity NPD2313 Discontinued
0.7273 Intermediate Similarity NPD2309 Approved
0.7268 Intermediate Similarity NPD8150 Discontinued
0.7268 Intermediate Similarity NPD8434 Phase 2
0.7267 Intermediate Similarity NPD4288 Approved
0.7262 Intermediate Similarity NPD920 Approved
0.7261 Intermediate Similarity NPD4908 Phase 1
0.7246 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD2798 Approved
0.7234 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD2403 Approved
0.7229 Intermediate Similarity NPD3300 Phase 2
0.7226 Intermediate Similarity NPD3225 Approved
0.7205 Intermediate Similarity NPD6651 Approved
0.7198 Intermediate Similarity NPD8312 Approved
0.7198 Intermediate Similarity NPD8313 Approved
0.7188 Intermediate Similarity NPD4060 Phase 1
0.7188 Intermediate Similarity NPD7435 Discontinued
0.7179 Intermediate Similarity NPD2797 Approved
0.717 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD422 Phase 1
0.7143 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1201 Approved
0.7135 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD1471 Phase 3
0.7128 Intermediate Similarity NPD4360 Phase 2
0.7128 Intermediate Similarity NPD4363 Phase 3
0.7127 Intermediate Similarity NPD5953 Discontinued
0.7126 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD5710 Approved
0.7119 Intermediate Similarity NPD5711 Approved
0.7117 Intermediate Similarity NPD7033 Discontinued
0.7117 Intermediate Similarity NPD4308 Phase 3
0.7111 Intermediate Similarity NPD7286 Phase 2
0.7107 Intermediate Similarity NPD7095 Approved
0.7105 Intermediate Similarity NPD1548 Phase 1
0.7098 Intermediate Similarity NPD7698 Approved
0.7098 Intermediate Similarity NPD7697 Approved
0.7098 Intermediate Similarity NPD7696 Phase 3
0.7097 Intermediate Similarity NPD9269 Phase 2
0.7097 Intermediate Similarity NPD1608 Approved
0.7097 Intermediate Similarity NPD9717 Approved
0.7097 Intermediate Similarity NPD4287 Approved
0.7083 Intermediate Similarity NPD2493 Approved
0.7083 Intermediate Similarity NPD2494 Approved
0.7079 Intermediate Similarity NPD5242 Approved
0.7073 Intermediate Similarity NPD5408 Approved
0.7073 Intermediate Similarity NPD5406 Approved
0.7073 Intermediate Similarity NPD5405 Approved
0.7073 Intermediate Similarity NPD5404 Approved
0.707 Intermediate Similarity NPD1470 Approved
0.7066 Intermediate Similarity NPD2354 Approved
0.7063 Intermediate Similarity NPD3764 Approved
0.7063 Intermediate Similarity NPD6798 Discontinued
0.7062 Intermediate Similarity NPD7871 Phase 2
0.7062 Intermediate Similarity NPD7870 Phase 2
0.7051 Intermediate Similarity NPD4749 Approved
0.7044 Intermediate Similarity NPD6832 Phase 2
0.7041 Intermediate Similarity NPD7701 Phase 2
0.7041 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD6355 Discontinued
0.7037 Intermediate Similarity NPD6534 Approved
0.7037 Intermediate Similarity NPD6535 Approved
0.7037 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD1610 Phase 2
0.7022 Intermediate Similarity NPD7229 Phase 3
0.7019 Intermediate Similarity NPD6233 Phase 2
0.7005 Intermediate Similarity NPD8151 Discontinued
0.6995 Remote Similarity NPD3452 Approved
0.6995 Remote Similarity NPD3450 Approved
0.699 Remote Similarity NPD7584 Approved
0.6981 Remote Similarity NPD3018 Phase 2
0.6977 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6974 Remote Similarity NPD4582 Approved
0.6974 Remote Similarity NPD4583 Approved
0.697 Remote Similarity NPD7874 Approved
0.697 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6962 Remote Similarity NPD3266 Approved
0.6962 Remote Similarity NPD3267 Approved

Structure

External Identifiers

PubChem CID   10478165
ChEMBL   CHEMBL459115
ZINC  

Physicochemical Properties

Molecular Weight:  436.15
ALogP:  0.1948
MLogP:  3.44
XLogP:  4.068
# Rotatable Bonds:  11
Polar Surface Area:  116.45
# H-Bond Aceptor:  2
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  32

Download Data

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