Natural Product: NPC472582

Natural Product ID:  NPC472582
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H18O6
Standard InCHIKey:  PYJFTGHETRNBQP-QOTSWMAJSA-N
Standard InCHI:  InChI=1S/C20H18O6/c1-20(2,24)17-9-12-15(25-17)6-4-11-18(23)16(26-19(11)12)8-10-3-5-13(21)14(22)7-10/h3-8,17,21-22,24H,9H2,1-2H3/b16-8-/t17-/m1/s1
Canonical SMILES:  O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc1c2C[C@@H](O1)C(O)(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
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota Fruits PMID[25710081]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 208700 nM 9677279
NPT111 Cell Line K562 Homo sapiens IC50 > 10000 nM 17438054
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 10.6019/CHEMBL1201861

  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 NPC472582 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
0.9557 High Similarity NPC300053
0.9551 High Similarity NPC328102
0.9481 High Similarity NPC189130
0.9427 High Similarity NPC472624
0.9375 High Similarity NPC119589
0.9371 High Similarity NPC124038
0.9363 High Similarity NPC22192
0.9359 High Similarity NPC471500
0.9313 High Similarity NPC108433
0.9308 High Similarity NPC472635
0.9304 High Similarity NPC287328
0.9304 High Similarity NPC282009
0.9299 High Similarity NPC471479
0.9299 High Similarity NPC291508
0.9299 High Similarity NPC471515
0.9299 High Similarity NPC27337
0.9299 High Similarity NPC67876
0.9295 High Similarity NPC133392
0.929 High Similarity NPC304954
0.9286 High Similarity NPC472421
0.9259 High Similarity NPC165456
0.925 High Similarity NPC472625
0.9245 High Similarity NPC471499
0.9245 High Similarity NPC187354
0.9241 High Similarity NPC195832
0.9236 High Similarity NPC291878
0.9236 High Similarity NPC278778
0.9236 High Similarity NPC35038
0.9236 High Similarity NPC195796
0.9231 High Similarity NPC213896
0.9231 High Similarity NPC141212
0.9231 High Similarity NPC192083
0.9231 High Similarity NPC74924
0.9226 High Similarity NPC474772
0.9226 High Similarity NPC474744
0.9226 High Similarity NPC472423
0.9198 High Similarity NPC150131
0.9193 High Similarity NPC62261
0.9193 High Similarity NPC472277
0.9187 High Similarity NPC81679
0.9187 High Similarity NPC474034
0.9187 High Similarity NPC272722
0.9187 High Similarity NPC474033
0.9182 High Similarity NPC470183
0.9182 High Similarity NPC304839
0.9182 High Similarity NPC192686
0.9182 High Similarity NPC476283
0.9182 High Similarity NPC119209
0.9182 High Similarity NPC118256
0.9182 High Similarity NPC470326
0.9182 High Similarity NPC220582
0.9177 High Similarity NPC52530
0.9177 High Similarity NPC474055
0.9177 High Similarity NPC471209
0.9177 High Similarity NPC472598
0.9172 High Similarity NPC477503
0.9172 High Similarity NPC321779
0.9172 High Similarity NPC234255
0.9172 High Similarity NPC470327
0.9172 High Similarity NPC45849
0.9172 High Similarity NPC200761
0.9167 High Similarity NPC476238
0.9167 High Similarity NPC327269
0.9167 High Similarity NPC473996
0.9167 High Similarity NPC106976
0.9167 High Similarity NPC31627
0.9167 High Similarity NPC37684
0.9167 High Similarity NPC63187
0.9167 High Similarity NPC157784
0.9156 High Similarity NPC19545
0.9141 High Similarity NPC152477
0.9141 High Similarity NPC288813
0.9136 High Similarity NPC471213
0.9136 High Similarity NPC235610
0.913 High Similarity NPC205265
0.913 High Similarity NPC472281
0.913 High Similarity NPC18100
0.9125 High Similarity NPC474038
0.9125 High Similarity NPC134783
0.9125 High Similarity NPC289771
0.9125 High Similarity NPC112418
0.9125 High Similarity NPC472634
0.9125 High Similarity NPC472632
0.9125 High Similarity NPC471210
0.9119 High Similarity NPC74178
0.9119 High Similarity NPC184755
0.9119 High Similarity NPC55738
0.9114 High Similarity NPC13858
0.9114 High Similarity NPC472455
0.9114 High Similarity NPC474638
0.9114 High Similarity NPC326037
0.9114 High Similarity NPC209614
0.9114 High Similarity NPC265511
0.9114 High Similarity NPC320825
0.9114 High Similarity NPC282307
0.9114 High Similarity NPC170026
0.9114 High Similarity NPC470328
0.9114 High Similarity NPC472626
0.9108 High Similarity NPC27532
0.9108 High Similarity NPC270620
0.9108 High Similarity NPC78326
0.9108 High Similarity NPC256346
0.9108 High Similarity NPC325028
0.9108 High Similarity NPC236223
0.9108 High Similarity NPC179126
0.9108 High Similarity NPC246328
0.9108 High Similarity NPC18727
0.9108 High Similarity NPC298692
0.9103 High Similarity NPC472636
0.9103 High Similarity NPC304295
0.9103 High Similarity NPC472580
0.9103 High Similarity NPC205046
0.9103 High Similarity NPC260895
0.9103 High Similarity NPC471675
0.9103 High Similarity NPC154345
0.9103 High Similarity NPC59162
0.9091 High Similarity NPC14875
0.9091 High Similarity NPC86847
0.9091 High Similarity NPC140840
0.9085 High Similarity NPC279209
0.9085 High Similarity NPC102277
0.908 High Similarity NPC158761
0.9074 High Similarity NPC470457
0.9074 High Similarity NPC36320
0.9068 High Similarity NPC211107
0.9068 High Similarity NPC476247
0.9068 High Similarity NPC471745
0.9062 High Similarity NPC246478
0.9062 High Similarity NPC472962
0.9062 High Similarity NPC471744
0.9062 High Similarity NPC36217
0.9062 High Similarity NPC476980
0.9062 High Similarity NPC472631
0.9062 High Similarity NPC472961
0.9062 High Similarity NPC174953
0.9062 High Similarity NPC472630
0.9062 High Similarity NPC475784
0.9057 High Similarity NPC473272
0.9057 High Similarity NPC284820
0.9057 High Similarity NPC52889
0.9057 High Similarity NPC223787
0.9057 High Similarity NPC237418
0.9051 High Similarity NPC230149
0.9051 High Similarity NPC226025
0.9051 High Similarity NPC152951
0.9051 High Similarity NPC256925
0.9051 High Similarity NPC168247
0.9051 High Similarity NPC57674
0.9051 High Similarity NPC117992
0.9051 High Similarity NPC472280
0.9045 High Similarity NPC243171
0.9045 High Similarity NPC82325
0.9045 High Similarity NPC285623
0.9045 High Similarity NPC302950
0.9045 High Similarity NPC61506
0.9045 High Similarity NPC323626
0.9045 High Similarity NPC236637
0.9045 High Similarity NPC9743
0.9045 High Similarity NPC477957
0.9045 High Similarity NPC171651
0.9045 High Similarity NPC36835
0.9045 High Similarity NPC240476
0.9045 High Similarity NPC246162
0.9045 High Similarity NPC55205
0.9045 High Similarity NPC237994
0.9045 High Similarity NPC219582
0.9045 High Similarity NPC260491
0.9045 High Similarity NPC35567
0.9045 High Similarity NPC471982
0.9045 High Similarity NPC279989
0.9045 High Similarity NPC324233
0.9038 High Similarity NPC286342
0.9038 High Similarity NPC88804
0.9038 High Similarity NPC3825
0.9038 High Similarity NPC260582
0.9038 High Similarity NPC188871
0.9038 High Similarity NPC149127
0.903 High Similarity NPC121333
0.9024 High Similarity NPC242395
0.9018 High Similarity NPC477517
0.9018 High Similarity NPC170245
0.9018 High Similarity NPC53640
0.9012 High Similarity NPC41301
0.9012 High Similarity NPC472278
0.9012 High Similarity NPC186686
0.9012 High Similarity NPC473313
0.9012 High Similarity NPC470459
0.9012 High Similarity NPC329669
0.9006 High Similarity NPC26326
0.9006 High Similarity NPC308992
0.9006 High Similarity NPC231758
0.9006 High Similarity NPC173137
0.9006 High Similarity NPC349525
0.9006 High Similarity NPC471211
0.9006 High Similarity NPC142252
0.9006 High Similarity NPC471212
0.9 High Similarity NPC95936
0.9 High Similarity NPC473990
0.9 High Similarity NPC210459
0.9 High Similarity NPC117418

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472582 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
0.9359 High Similarity NPD3882 Suspended
0.9231 High Similarity NPD2393 Clinical (unspecified phase)
0.9045 High Similarity NPD1934 Approved
0.8841 High Similarity NPD6167 Clinical (unspecified phase)
0.8841 High Similarity NPD6166 Phase 2
0.8841 High Similarity NPD6168 Clinical (unspecified phase)
0.882 High Similarity NPD7075 Discontinued
0.8782 High Similarity NPD1512 Approved
0.875 High Similarity NPD2801 Approved
0.875 High Similarity NPD7096 Clinical (unspecified phase)
0.8735 High Similarity NPD3818 Discontinued
0.8718 High Similarity NPD4378 Clinical (unspecified phase)
0.8696 High Similarity NPD3817 Phase 2
0.8654 High Similarity NPD1511 Approved
0.8598 High Similarity NPD5494 Approved
0.858 High Similarity NPD6797 Phase 2
0.8571 High Similarity NPD6801 Discontinued
0.8562 High Similarity NPD4380 Phase 2
0.8535 High Similarity NPD6799 Approved
0.8529 High Similarity NPD7251 Discontinued
0.8434 Intermediate Similarity NPD1247 Approved
0.8424 Intermediate Similarity NPD919 Approved
0.8415 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8412 Intermediate Similarity NPD7074 Phase 3
0.8372 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8372 Intermediate Similarity NPD7808 Phase 3
0.8353 Intermediate Similarity NPD7054 Approved
0.8353 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD1549 Phase 2
0.8333 Intermediate Similarity NPD6599 Discontinued
0.8304 Intermediate Similarity NPD7472 Approved
0.8269 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8269 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8253 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.825 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8208 Intermediate Similarity NPD6559 Discontinued
0.8205 Intermediate Similarity NPD2796 Approved
0.8182 Intermediate Similarity NPD7819 Suspended
0.815 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8141 Intermediate Similarity NPD1510 Phase 2
0.8133 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8133 Intermediate Similarity NPD5402 Approved
0.8118 Intermediate Similarity NPD3926 Phase 2
0.8117 Intermediate Similarity NPD1240 Approved
0.8061 Intermediate Similarity NPD7411 Suspended
0.8059 Intermediate Similarity NPD6232 Discontinued
0.8037 Intermediate Similarity NPD5403 Approved
0.8035 Intermediate Similarity NPD5844 Phase 1
0.8023 Intermediate Similarity NPD7473 Discontinued
0.8013 Intermediate Similarity NPD1607 Approved
0.8 Intermediate Similarity NPD6959 Discontinued
0.8 Intermediate Similarity NPD943 Approved
0.7937 Intermediate Similarity NPD2800 Approved
0.7914 Intermediate Similarity NPD2533 Approved
0.7914 Intermediate Similarity NPD5401 Approved
0.7914 Intermediate Similarity NPD2534 Approved
0.7914 Intermediate Similarity NPD2532 Approved
0.7862 Intermediate Similarity NPD2935 Discontinued
0.7821 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7818 Intermediate Similarity NPD920 Approved
0.7803 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD6234 Discontinued
0.7771 Intermediate Similarity NPD1613 Approved
0.7771 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD7768 Phase 2
0.7759 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD1465 Phase 2
0.773 Intermediate Similarity NPD6190 Approved
0.7722 Intermediate Similarity NPD230 Phase 1
0.7719 Intermediate Similarity NPD3749 Approved
0.7716 Intermediate Similarity NPD1243 Approved
0.7716 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7711 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7705 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD3027 Phase 3
0.7688 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD3751 Discontinued
0.7669 Intermediate Similarity NPD4628 Phase 3
0.7654 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD1551 Phase 2
0.7628 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD2344 Approved
0.7586 Intermediate Similarity NPD7199 Phase 2
0.7582 Intermediate Similarity NPD8434 Phase 2
0.7564 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD3750 Approved
0.7558 Intermediate Similarity NPD4965 Approved
0.7558 Intermediate Similarity NPD4966 Approved
0.7558 Intermediate Similarity NPD4967 Phase 2
0.7556 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7543 Intermediate Similarity NPD3787 Discontinued
0.7542 Intermediate Similarity NPD5953 Discontinued
0.754 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7528 Intermediate Similarity NPD7286 Phase 2
0.75 Intermediate Similarity NPD447 Suspended
0.75 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7472 Intermediate Similarity NPD7228 Approved
0.7469 Intermediate Similarity NPD2799 Discontinued
0.7458 Intermediate Similarity NPD2403 Approved
0.7453 Intermediate Similarity NPD6651 Approved
0.7421 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD3226 Approved
0.741 Intermediate Similarity NPD2309 Approved
0.7391 Intermediate Similarity NPD6355 Discontinued
0.7384 Intermediate Similarity NPD37 Approved
0.7362 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD5710 Approved
0.7345 Intermediate Similarity NPD5711 Approved
0.7342 Intermediate Similarity NPD9494 Approved
0.733 Intermediate Similarity NPD6776 Approved
0.733 Intermediate Similarity NPD6780 Approved
0.733 Intermediate Similarity NPD6781 Approved
0.733 Intermediate Similarity NPD6782 Approved
0.733 Intermediate Similarity NPD6779 Approved
0.733 Intermediate Similarity NPD6777 Approved
0.733 Intermediate Similarity NPD6778 Approved
0.7329 Intermediate Similarity NPD4060 Phase 1
0.7317 Intermediate Similarity NPD6099 Approved
0.7317 Intermediate Similarity NPD6100 Approved
0.7312 Intermediate Similarity NPD6798 Discontinued
0.7312 Intermediate Similarity NPD2313 Discontinued
0.7308 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7306 Intermediate Similarity NPD7435 Discontinued
0.7297 Intermediate Similarity NPD8150 Discontinued
0.7278 Intermediate Similarity NPD2163 Approved
0.7273 Intermediate Similarity NPD2346 Discontinued
0.7273 Intermediate Similarity NPD1471 Phase 3
0.7256 Intermediate Similarity NPD3748 Approved
0.7256 Intermediate Similarity NPD7033 Discontinued
0.7251 Intermediate Similarity NPD1653 Approved
0.7246 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD5049 Phase 3
0.7229 Intermediate Similarity NPD2424 Discontinued
0.7228 Intermediate Similarity NPD8312 Approved
0.7228 Intermediate Similarity NPD8313 Approved
0.7219 Intermediate Similarity NPD7390 Discontinued
0.7215 Intermediate Similarity NPD1203 Approved
0.7213 Intermediate Similarity NPD7685 Pre-registration
0.7205 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD3887 Approved
0.7202 Intermediate Similarity NPD2354 Approved
0.7198 Intermediate Similarity NPD1729 Discontinued
0.7194 Intermediate Similarity NPD7584 Approved
0.7188 Intermediate Similarity NPD6832 Phase 2
0.7179 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD1933 Approved
0.716 Intermediate Similarity NPD6233 Phase 2
0.7158 Intermediate Similarity NPD4360 Phase 2
0.7158 Intermediate Similarity NPD4363 Phase 3
0.7151 Intermediate Similarity NPD7229 Phase 3
0.7143 Intermediate Similarity NPD5760 Phase 2
0.7143 Intermediate Similarity NPD5761 Phase 2
0.7128 Intermediate Similarity NPD7696 Phase 3
0.7128 Intermediate Similarity NPD7697 Approved
0.7128 Intermediate Similarity NPD7698 Approved
0.712 Intermediate Similarity NPD4361 Phase 2
0.712 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD2494 Approved
0.7113 Intermediate Similarity NPD2493 Approved
0.7111 Intermediate Similarity NPD5242 Approved
0.7092 Intermediate Similarity NPD7870 Phase 2
0.7092 Intermediate Similarity NPD7871 Phase 2
0.7085 Intermediate Similarity NPD7874 Approved
0.7085 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD2654 Approved
0.7081 Intermediate Similarity NPD4908 Phase 1
0.7076 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD7907 Approved
0.7072 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7072 Intermediate Similarity NPD4575 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD7701 Phase 2
0.7068 Intermediate Similarity NPD6535 Approved
0.7068 Intermediate Similarity NPD6534 Approved
0.7066 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD4625 Phase 3
0.7035 Intermediate Similarity NPD8151 Discontinued
0.7029 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD7240 Approved
0.7026 Intermediate Similarity NPD3452 Approved
0.7026 Intermediate Similarity NPD3450 Approved
0.7025 Intermediate Similarity NPD9269 Phase 2
0.7025 Intermediate Similarity NPD9717 Approved
0.7011 Intermediate Similarity NPD7458 Discontinued
0.7011 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD5353 Approved
0.7005 Intermediate Similarity NPD4583 Approved
0.7005 Intermediate Similarity NPD4582 Approved
0.6995 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6983 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6977 Remote Similarity NPD4662 Approved
0.6977 Remote Similarity NPD4661 Approved
0.6976 Remote Similarity NPD4665 Approved
0.6976 Remote Similarity NPD4111 Phase 1

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3577245
ZINC  

Physicochemical Properties

Molecular Weight:  354.11
ALogP:  -1.3258
MLogP:  3
XLogP:  2.89
# Rotatable Bonds:  7
Polar Surface Area:  96.22
# H-Bond Aceptor:  2
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  26

Download Data

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