Natural Product: NPC472883

Natural Product ID:  NPC472883
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C13H12O4S
Standard InCHIKey:  MDGSBNGAUUYHCD-AATRIKPKSA-N
Standard InCHI:  InChI=1S/C13H12O4S/c1-16-9-3-4-11-12(14)7-10(5-6-18(2)15)17-13(11)8-9/h3-8H,1-2H3/b6-5+
Canonical SMILES:  COc1ccc2c(c1)oc(cc2=O)/C=C/S(=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
NPO23424 Dirca palustris Species Thymelaeaceae Eukaryota PMID[26225905]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC90 = 8.3 ug/ml PubChem BioAssay data set
NPT2 Others Unspecified Ratio IC50 = 5 16933872
NPT81 Cell Line A549 Homo sapiens IC50 = 10500 nM 19307375
NPT2 Others Unspecified IC50 = 9000 nM 19487444
NPT2 Others Unspecified IC50 = 1800 nM 19487447
NPT2 Others Unspecified Ratio IC50 = 5 8289060

  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 NPC472883 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
0.9286 High Similarity NPC472885
0.9231 High Similarity NPC49852
0.9231 High Similarity NPC475496
0.916 High Similarity NPC473907
0.9091 High Similarity NPC473894
0.9091 High Similarity NPC472884
0.903 High Similarity NPC284424
0.903 High Similarity NPC278556
0.8963 High Similarity NPC101294
0.8963 High Similarity NPC473655
0.8963 High Similarity NPC229646
0.8931 High Similarity NPC65041
0.8923 High Similarity NPC472888
0.8897 High Similarity NPC292998
0.8889 High Similarity NPC475589
0.8889 High Similarity NPC31872
0.8889 High Similarity NPC473584
0.8844 High Similarity NPC472887
0.8841 High Similarity NPC254741
0.8832 High Similarity NPC125269
0.8824 High Similarity NPC25937
0.8815 High Similarity NPC270369
0.8815 High Similarity NPC5515
0.8806 High Similarity NPC211120
0.8777 High Similarity NPC253616
0.8777 High Similarity NPC266597
0.8777 High Similarity NPC250266
0.8768 High Similarity NPC46869
0.8759 High Similarity NPC223457
0.8714 High Similarity NPC36414
0.8705 High Similarity NPC47815
0.8705 High Similarity NPC124784
0.8705 High Similarity NPC61546
0.8705 High Similarity NPC161196
0.8705 High Similarity NPC231772
0.8705 High Similarity NPC127447
0.8705 High Similarity NPC234133
0.8705 High Similarity NPC194281
0.8705 High Similarity NPC268081
0.8705 High Similarity NPC473887
0.8705 High Similarity NPC72452
0.8705 High Similarity NPC29353
0.8696 High Similarity NPC125920
0.8696 High Similarity NPC172262
0.8686 High Similarity NPC182428
0.8686 High Similarity NPC10971
0.8667 High Similarity NPC472886
0.8657 High Similarity NPC41721
0.8652 High Similarity NPC136095
0.8643 High Similarity NPC103001
0.8643 High Similarity NPC188879
0.8633 High Similarity NPC60667
0.8633 High Similarity NPC151113
0.8633 High Similarity NPC99854
0.8623 High Similarity NPC50898
0.8623 High Similarity NPC93756
0.8623 High Similarity NPC274121
0.8623 High Similarity NPC78540
0.8623 High Similarity NPC108113
0.8623 High Similarity NPC57601
0.8623 High Similarity NPC223354
0.8623 High Similarity NPC213216
0.8613 High Similarity NPC472882
0.8603 High Similarity NPC185497
0.8593 High Similarity NPC80694
0.8593 High Similarity NPC186098
0.8592 High Similarity NPC269652
0.8592 High Similarity NPC281207
0.8582 High Similarity NPC124269
0.8582 High Similarity NPC99333
0.8582 High Similarity NPC188947
0.8582 High Similarity NPC280284
0.8582 High Similarity NPC17848
0.8582 High Similarity NPC276905
0.8571 High Similarity NPC240593
0.8571 High Similarity NPC255073
0.8571 High Similarity NPC13408
0.8571 High Similarity NPC472516
0.8571 High Similarity NPC174999
0.8561 High Similarity NPC66705
0.8551 High Similarity NPC87231
0.8551 High Similarity NPC205468
0.8551 High Similarity NPC212631
0.8551 High Similarity NPC203817
0.8551 High Similarity NPC129132
0.8551 High Similarity NPC257756
0.8531 High Similarity NPC136840
0.8531 High Similarity NPC110969
0.8531 High Similarity NPC103362
0.8529 High Similarity NPC60558
0.8521 High Similarity NPC23257
0.8521 High Similarity NPC473076
0.8521 High Similarity NPC241838
0.8521 High Similarity NPC143799
0.8521 High Similarity NPC18260
0.8521 High Similarity NPC11566
0.8521 High Similarity NPC472515
0.8521 High Similarity NPC152042
0.8521 High Similarity NPC78913
0.8519 High Similarity NPC305518
0.8519 High Similarity NPC128428
0.8511 High Similarity NPC299379
0.8511 High Similarity NPC275055
0.8511 High Similarity NPC290291
0.8511 High Similarity NPC157855
0.8511 High Similarity NPC259685
0.8511 High Similarity NPC228661
0.8511 High Similarity NPC160972
0.8507 High Similarity NPC2771
0.85 High Similarity NPC239495
0.85 High Similarity NPC9985
0.8489 Intermediate Similarity NPC242294
0.8489 Intermediate Similarity NPC263670
0.8489 Intermediate Similarity NPC247743
0.8489 Intermediate Similarity NPC472365
0.8489 Intermediate Similarity NPC188646
0.8489 Intermediate Similarity NPC56031
0.8489 Intermediate Similarity NPC337373
0.8489 Intermediate Similarity NPC139813
0.8489 Intermediate Similarity NPC175098
0.8489 Intermediate Similarity NPC312318
0.8489 Intermediate Similarity NPC192304
0.8478 Intermediate Similarity NPC262359
0.8478 Intermediate Similarity NPC64359
0.8478 Intermediate Similarity NPC313618
0.8478 Intermediate Similarity NPC113006
0.8478 Intermediate Similarity NPC308037
0.8472 Intermediate Similarity NPC11561
0.8472 Intermediate Similarity NPC226636
0.8462 Intermediate Similarity NPC184536
0.8462 Intermediate Similarity NPC150522
0.8462 Intermediate Similarity NPC103342
0.8462 Intermediate Similarity NPC230285
0.8462 Intermediate Similarity NPC103904
0.8462 Intermediate Similarity NPC472409
0.8462 Intermediate Similarity NPC172986
0.8462 Intermediate Similarity NPC471587
0.8462 Intermediate Similarity NPC241100
0.8462 Intermediate Similarity NPC171094
0.8462 Intermediate Similarity NPC159275
0.8462 Intermediate Similarity NPC270883
0.8462 Intermediate Similarity NPC146679
0.8462 Intermediate Similarity NPC261227
0.8462 Intermediate Similarity NPC59951
0.8456 Intermediate Similarity NPC475017
0.8451 Intermediate Similarity NPC470668
0.8451 Intermediate Similarity NPC329225
0.8451 Intermediate Similarity NPC147686
0.8451 Intermediate Similarity NPC201395
0.8451 Intermediate Similarity NPC470669
0.8451 Intermediate Similarity NPC472460
0.8451 Intermediate Similarity NPC131130
0.844 Intermediate Similarity NPC216361
0.844 Intermediate Similarity NPC116775
0.844 Intermediate Similarity NPC281917
0.844 Intermediate Similarity NPC256042
0.844 Intermediate Similarity NPC187826
0.844 Intermediate Similarity NPC187432
0.8429 Intermediate Similarity NPC144027
0.8429 Intermediate Similarity NPC236974
0.8429 Intermediate Similarity NPC286336
0.8414 Intermediate Similarity NPC59522
0.8414 Intermediate Similarity NPC113089
0.8403 Intermediate Similarity NPC282300
0.8403 Intermediate Similarity NPC118840
0.8403 Intermediate Similarity NPC90582
0.8403 Intermediate Similarity NPC205006
0.8403 Intermediate Similarity NPC64908
0.8403 Intermediate Similarity NPC147688
0.8403 Intermediate Similarity NPC3188
0.8403 Intermediate Similarity NPC262094
0.8403 Intermediate Similarity NPC156590
0.8394 Intermediate Similarity NPC69235
0.8394 Intermediate Similarity NPC212379
0.8394 Intermediate Similarity NPC187907
0.8392 Intermediate Similarity NPC139554
0.8392 Intermediate Similarity NPC329203
0.8392 Intermediate Similarity NPC53181
0.8392 Intermediate Similarity NPC55018
0.8392 Intermediate Similarity NPC20709
0.8392 Intermediate Similarity NPC303633
0.8392 Intermediate Similarity NPC471697
0.8392 Intermediate Similarity NPC265871
0.8392 Intermediate Similarity NPC222342
0.8392 Intermediate Similarity NPC261234
0.8392 Intermediate Similarity NPC216978
0.8392 Intermediate Similarity NPC225153
0.8392 Intermediate Similarity NPC217186
0.8392 Intermediate Similarity NPC220062
0.8392 Intermediate Similarity NPC96565
0.8392 Intermediate Similarity NPC150648
0.8392 Intermediate Similarity NPC274784
0.8392 Intermediate Similarity NPC310135
0.8392 Intermediate Similarity NPC301217
0.838 Intermediate Similarity NPC295261
0.838 Intermediate Similarity NPC476480
0.838 Intermediate Similarity NPC13768
0.838 Intermediate Similarity NPC107586
0.838 Intermediate Similarity NPC287246
0.838 Intermediate Similarity NPC303644

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472883 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
0.8705 High Similarity NPD2796 Approved
0.8478 Intermediate Similarity NPD1240 Approved
0.8451 Intermediate Similarity NPD1549 Phase 2
0.838 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.838 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8369 Intermediate Similarity NPD1510 Phase 2
0.8357 Intermediate Similarity NPD1607 Approved
0.8321 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.8288 Intermediate Similarity NPD6799 Approved
0.8264 Intermediate Similarity NPD1243 Approved
0.8231 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD920 Approved
0.8108 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8095 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.8069 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8041 Intermediate Similarity NPD1511 Approved
0.8012 Intermediate Similarity NPD5953 Discontinued
0.7987 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7986 Intermediate Similarity NPD3748 Approved
0.7961 Intermediate Similarity NPD6599 Discontinued
0.7933 Intermediate Similarity NPD1512 Approved
0.7908 Intermediate Similarity NPD7411 Suspended
0.7857 Intermediate Similarity NPD6801 Discontinued
0.7817 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7817 Intermediate Similarity NPD1296 Phase 2
0.781 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7808 Intermediate Similarity NPD1551 Phase 2
0.7806 Intermediate Similarity NPD7819 Suspended
0.7806 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD2801 Approved
0.7803 Intermediate Similarity NPD1241 Discontinued
0.7801 Intermediate Similarity NPD6832 Phase 2
0.7778 Intermediate Similarity NPD7286 Phase 2
0.777 Intermediate Similarity NPD2654 Approved
0.7756 Intermediate Similarity NPD3817 Phase 2
0.7754 Intermediate Similarity NPD9717 Approved
0.7748 Intermediate Similarity NPD5401 Approved
0.7742 Intermediate Similarity NPD1934 Approved
0.7727 Intermediate Similarity NPD4380 Phase 2
0.7722 Intermediate Similarity NPD919 Approved
0.7718 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7718 Intermediate Similarity NPD3750 Approved
0.7707 Intermediate Similarity NPD3882 Suspended
0.7692 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.766 Intermediate Similarity NPD1019 Discontinued
0.7658 Intermediate Similarity NPD7075 Discontinued
0.7658 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD2800 Approved
0.7647 Intermediate Similarity NPD5403 Approved
0.7643 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD1247 Approved
0.7589 Intermediate Similarity NPD1203 Approved
0.7562 Intermediate Similarity NPD5494 Approved
0.7554 Intermediate Similarity NPD422 Phase 1
0.7533 Intermediate Similarity NPD1652 Phase 2
0.7533 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD6651 Approved
0.7438 Intermediate Similarity NPD3749 Approved
0.7423 Intermediate Similarity NPD3926 Phase 2
0.7415 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7415 Intermediate Similarity NPD1933 Approved
0.74 Intermediate Similarity NPD2344 Approved
0.7383 Intermediate Similarity NPD2799 Discontinued
0.7378 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD3972 Approved
0.7375 Intermediate Similarity NPD7768 Phase 2
0.7343 Intermediate Similarity NPD3267 Approved
0.7343 Intermediate Similarity NPD3266 Approved
0.7329 Intermediate Similarity NPD2313 Discontinued
0.7312 Intermediate Similarity NPD5402 Approved
0.7292 Intermediate Similarity NPD2798 Approved
0.7289 Intermediate Similarity NPD3818 Discontinued
0.7273 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6166 Phase 2
0.7273 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD1548 Phase 1
0.7266 Intermediate Similarity NPD9545 Approved
0.7256 Intermediate Similarity NPD7229 Phase 3
0.7246 Intermediate Similarity NPD7054 Approved
0.7246 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD9493 Approved
0.723 Intermediate Similarity NPD3142 Approved
0.723 Intermediate Similarity NPD3140 Approved
0.723 Intermediate Similarity NPD943 Approved
0.723 Intermediate Similarity NPD4307 Phase 2
0.7222 Intermediate Similarity NPD6971 Discontinued
0.7219 Intermediate Similarity NPD2935 Discontinued
0.7211 Intermediate Similarity NPD411 Approved
0.7208 Intermediate Similarity NPD2309 Approved
0.7202 Intermediate Similarity NPD7472 Approved
0.7197 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD6959 Discontinued
0.7181 Intermediate Similarity NPD447 Suspended
0.7179 Intermediate Similarity NPD2534 Approved
0.7179 Intermediate Similarity NPD2533 Approved
0.7179 Intermediate Similarity NPD2532 Approved
0.7171 Intermediate Similarity NPD1471 Phase 3
0.7163 Intermediate Similarity NPD17 Approved
0.716 Intermediate Similarity NPD6797 Phase 2
0.7143 Intermediate Similarity NPD4628 Phase 3
0.7118 Intermediate Similarity NPD7251 Discontinued
0.7101 Intermediate Similarity NPD7074 Phase 3
0.7095 Intermediate Similarity NPD3268 Approved
0.7076 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD7808 Phase 3
0.7067 Intermediate Similarity NPD230 Phase 1
0.7066 Intermediate Similarity NPD2403 Approved
0.7066 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD7440 Discontinued
0.7039 Intermediate Similarity NPD4308 Phase 3
0.7039 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD7033 Discontinued
0.7034 Intermediate Similarity NPD1876 Approved
0.7034 Intermediate Similarity NPD3225 Approved
0.7025 Intermediate Similarity NPD5049 Phase 3
0.7018 Intermediate Similarity NPD6104 Discontinued
0.7014 Intermediate Similarity NPD1608 Approved
0.7 Intermediate Similarity NPD3226 Approved
0.6994 Remote Similarity NPD4288 Approved
0.6993 Remote Similarity NPD6100 Approved
0.6993 Remote Similarity NPD6099 Approved
0.6986 Remote Similarity NPD2797 Approved
0.6977 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6954 Remote Similarity NPD4340 Discontinued
0.6948 Remote Similarity NPD2353 Approved
0.6948 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6948 Remote Similarity NPD2346 Discontinued
0.6946 Remote Similarity NPD6232 Discontinued
0.6944 Remote Similarity NPD1610 Phase 2
0.694 Remote Similarity NPD9697 Approved
0.6933 Remote Similarity NPD4062 Phase 3
0.6928 Remote Similarity NPD651 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7473 Discontinued
0.6919 Remote Similarity NPD6559 Discontinued
0.6917 Remote Similarity NPD9261 Approved
0.6914 Remote Similarity NPD5889 Approved
0.6914 Remote Similarity NPD5890 Approved
0.6901 Remote Similarity NPD1729 Discontinued
0.6883 Remote Similarity NPD3539 Phase 1
0.6883 Remote Similarity NPD2531 Phase 2
0.6879 Remote Similarity NPD3887 Approved
0.6871 Remote Similarity NPD6280 Approved
0.6871 Remote Similarity NPD6279 Approved
0.6852 Remote Similarity NPD6585 Discontinued
0.6846 Remote Similarity NPD4908 Phase 1
0.6842 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5844 Phase 1
0.6842 Remote Similarity NPD5124 Phase 1
0.6839 Remote Similarity NPD3540 Phase 1
0.6829 Remote Similarity NPD1465 Phase 2
0.6784 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6772 Remote Similarity NPD2354 Approved
0.6763 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6755 Remote Similarity NPD4907 Clinical (unspecified phase)
0.675 Remote Similarity NPD4661 Approved
0.675 Remote Similarity NPD4662 Approved
0.6746 Remote Similarity NPD6808 Phase 2
0.6731 Remote Similarity NPD6800 Clinical (unspecified phase)
0.6715 Remote Similarity NPD9267 Approved
0.6715 Remote Similarity NPD9264 Approved
0.6715 Remote Similarity NPD9263 Approved
0.6715 Remote Similarity NPD1358 Approved
0.6709 Remote Similarity NPD3892 Phase 2
0.6708 Remote Similarity NPD2186 Approved
0.669 Remote Similarity NPD1778 Approved
0.6687 Remote Similarity NPD5353 Approved
0.6687 Remote Similarity NPD2296 Approved
0.6685 Remote Similarity NPD4360 Phase 2
0.6685 Remote Similarity NPD4363 Phase 3
0.6667 Remote Similarity NPD1894 Discontinued
0.6667 Remote Similarity NPD74 Approved
0.6667 Remote Similarity NPD9266 Approved
0.6667 Remote Similarity NPD9494 Approved
0.6667 Remote Similarity NPD1481 Phase 2
0.6667 Remote Similarity NPD6844 Discontinued
0.6667 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6648 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6648 Remote Similarity NPD4361 Phase 2
0.6647 Remote Similarity NPD5711 Approved
0.6647 Remote Similarity NPD5710 Approved
0.6645 Remote Similarity NPD6798 Discontinued
0.6642 Remote Similarity NPD3134 Approved
0.6624 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6623 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6621 Remote Similarity NPD1651 Approved
0.6608 Remote Similarity NPD5242 Approved
0.6606 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6599 Remote Similarity NPD1535 Discovery
0.6597 Remote Similarity NPD5536 Phase 2
0.6596 Remote Similarity NPD5535 Approved
0.6594 Remote Similarity NPD9265 Clinical (unspecified phase)
0.659 Remote Similarity NPD3751 Discontinued
0.6584 Remote Similarity NPD7390 Discontinued
0.6564 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6562 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6558 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6558 Remote Similarity NPD1613 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593558
ZINC  

Physicochemical Properties

Molecular Weight:  264.05
ALogP:  -1.0275
MLogP:  2.34
XLogP:  0.991
# Rotatable Bonds:  5
Polar Surface Area:  71.81
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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