Natural Product: NPC98911

Natural Product ID:  NPC98911
Common Name:   Goniothalamin Epoxide
IUPAC Name:   (2R)-2-[(2S,3S)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one
Synonyms:   Goniothalamin Epoxide
Molecular Formula:   C13H12O3
Standard InCHIKey:  GMKNQTQLCWOLSD-WXHSDQCUSA-N
Standard InCHI:  InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2/t10-,12+,13+/m1/s1
Canonical SMILES:  O=C1C=CC[C@@H](O1)[C@@H]1O[C@H]1c1ccccc1
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
NPO15866 Goniothalamus amuyon Species Annonaceae Eukaryota TCMID*
NPO15866 Goniothalamus amuyon Species Annonaceae Eukaryota PMID[12713398]
NPO27877 Eliokarmos thyrsoides Species Hyacinthaceae Eukaryota UNPD*
NPO20329 Gymnacranthera paniculata Species Myristicaceae Eukaryota UNPD*
NPO21404 Anagallis monelli Species Primulaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4162 Cell Line NUGC Homo sapiens IC50 = 32.1 ug/ml 12713398
NPT2 Others Unspecified IC50 = 36.3 ug/ml 12713398

  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 NPC98911 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
1.0 High Similarity NPC472318
0.9583 High Similarity NPC85977
0.9278 High Similarity NPC234305
0.9 High Similarity NPC472316
0.9 High Similarity NPC474376
0.9 High Similarity NPC475203
0.9 High Similarity NPC472315
0.899 High Similarity NPC242913
0.899 High Similarity NPC171831
0.899 High Similarity NPC280616
0.8911 High Similarity NPC277788
0.8812 High Similarity NPC37115
0.8812 High Similarity NPC136962
0.871 High Similarity NPC304760
0.8646 High Similarity NPC23453
0.8632 High Similarity NPC119631
0.8617 High Similarity NPC173443
0.8585 High Similarity NPC308744
0.8491 Intermediate Similarity NPC265002
0.8396 Intermediate Similarity NPC234376
0.8387 Intermediate Similarity NPC58616
0.837 Intermediate Similarity NPC324835
0.837 Intermediate Similarity NPC127491
0.837 Intermediate Similarity NPC308619
0.8333 Intermediate Similarity NPC213156
0.8333 Intermediate Similarity NPC240108
0.8257 Intermediate Similarity NPC473507
0.8224 Intermediate Similarity NPC185840
0.8211 Intermediate Similarity NPC96625
0.8211 Intermediate Similarity NPC169050
0.8211 Intermediate Similarity NPC286608
0.8211 Intermediate Similarity NPC89377
0.819 Intermediate Similarity NPC472314
0.819 Intermediate Similarity NPC475465
0.8155 Intermediate Similarity NPC82426
0.8155 Intermediate Similarity NPC91820
0.8137 Intermediate Similarity NPC42211
0.8131 Intermediate Similarity NPC474157
0.8061 Intermediate Similarity NPC472319
0.8056 Intermediate Similarity NPC158282
0.8041 Intermediate Similarity NPC220893
0.8039 Intermediate Similarity NPC118343
0.802 Intermediate Similarity NPC249912
0.802 Intermediate Similarity NPC325499
0.802 Intermediate Similarity NPC276775
0.802 Intermediate Similarity NPC92754
0.8 Intermediate Similarity NPC269457
0.8 Intermediate Similarity NPC5472
0.8 Intermediate Similarity NPC472919
0.7982 Intermediate Similarity NPC474176
0.7957 Intermediate Similarity NPC89950
0.7944 Intermediate Similarity NPC83628
0.7944 Intermediate Similarity NPC474364
0.7944 Intermediate Similarity NPC469636
0.7944 Intermediate Similarity NPC265407
0.7941 Intermediate Similarity NPC225060
0.7941 Intermediate Similarity NPC35448
0.7941 Intermediate Similarity NPC78701
0.7905 Intermediate Similarity NPC114594
0.7864 Intermediate Similarity NPC146351
0.783 Intermediate Similarity NPC209632
0.7826 Intermediate Similarity NPC176228
0.7822 Intermediate Similarity NPC130398
0.7818 Intermediate Similarity NPC128368
0.7818 Intermediate Similarity NPC272524
0.781 Intermediate Similarity NPC301943
0.781 Intermediate Similarity NPC474365
0.781 Intermediate Similarity NPC60679
0.78 Intermediate Similarity NPC77273
0.7798 Intermediate Similarity NPC210089
0.7788 Intermediate Similarity NPC70624
0.7778 Intermediate Similarity NPC185501
0.7768 Intermediate Similarity NPC149691
0.7766 Intermediate Similarity NPC165212
0.7766 Intermediate Similarity NPC71795
0.7748 Intermediate Similarity NPC172525
0.7742 Intermediate Similarity NPC78517
0.7742 Intermediate Similarity NPC170484
0.7742 Intermediate Similarity NPC167577
0.7727 Intermediate Similarity NPC474314
0.7706 Intermediate Similarity NPC174099
0.7706 Intermediate Similarity NPC149545
0.7706 Intermediate Similarity NPC273837
0.7692 Intermediate Similarity NPC325497
0.7684 Intermediate Similarity NPC99240
0.7679 Intermediate Similarity NPC474685
0.767 Intermediate Similarity NPC270654
0.766 Intermediate Similarity NPC121800
0.7642 Intermediate Similarity NPC179686
0.7642 Intermediate Similarity NPC89886
0.7636 Intermediate Similarity NPC167504
0.7632 Intermediate Similarity NPC469574
0.7629 Intermediate Similarity NPC475710
0.7615 Intermediate Similarity NPC206341
0.7615 Intermediate Similarity NPC99846
0.7615 Intermediate Similarity NPC40178
0.7615 Intermediate Similarity NPC269023
0.7604 Intermediate Similarity NPC208183
0.7604 Intermediate Similarity NPC243289
0.7593 Intermediate Similarity NPC119271
0.7593 Intermediate Similarity NPC477251
0.7589 Intermediate Similarity NPC474363
0.7589 Intermediate Similarity NPC307651
0.7579 Intermediate Similarity NPC303245
0.757 Intermediate Similarity NPC109637
0.7568 Intermediate Similarity NPC79496
0.7547 Intermediate Similarity NPC188895
0.7544 Intermediate Similarity NPC190298
0.7527 Intermediate Similarity NPC287790
0.7527 Intermediate Similarity NPC3672
0.7524 Intermediate Similarity NPC203925
0.7523 Intermediate Similarity NPC20485
0.7523 Intermediate Similarity NPC47536
0.7523 Intermediate Similarity NPC56493
0.7522 Intermediate Similarity NPC210092
0.75 Intermediate Similarity NPC323103
0.75 Intermediate Similarity NPC161611
0.75 Intermediate Similarity NPC106313
0.75 Intermediate Similarity NPC139891
0.75 Intermediate Similarity NPC128730
0.75 Intermediate Similarity NPC103387
0.7479 Intermediate Similarity NPC471466
0.7477 Intermediate Similarity NPC160382
0.7477 Intermediate Similarity NPC183700
0.7477 Intermediate Similarity NPC304638
0.7477 Intermediate Similarity NPC476003
0.7456 Intermediate Similarity NPC476476
0.7456 Intermediate Similarity NPC100353
0.7455 Intermediate Similarity NPC10251
0.7455 Intermediate Similarity NPC17417
0.7449 Intermediate Similarity NPC53299
0.7434 Intermediate Similarity NPC87069
0.7431 Intermediate Similarity NPC176971
0.7431 Intermediate Similarity NPC326447
0.7431 Intermediate Similarity NPC37622
0.7431 Intermediate Similarity NPC30594
0.7429 Intermediate Similarity NPC154517
0.7423 Intermediate Similarity NPC270507
0.7419 Intermediate Similarity NPC175393
0.7417 Intermediate Similarity NPC125053
0.7411 Intermediate Similarity NPC139946
0.7411 Intermediate Similarity NPC270699
0.7411 Intermediate Similarity NPC82899
0.7407 Intermediate Similarity NPC31786
0.7407 Intermediate Similarity NPC269644
0.7387 Intermediate Similarity NPC93084
0.7387 Intermediate Similarity NPC214067
0.7387 Intermediate Similarity NPC251854
0.7387 Intermediate Similarity NPC196246
0.7383 Intermediate Similarity NPC45613
0.7383 Intermediate Similarity NPC154905
0.7383 Intermediate Similarity NPC60373
0.7373 Intermediate Similarity NPC50872
0.7373 Intermediate Similarity NPC229600
0.7368 Intermediate Similarity NPC306740
0.7364 Intermediate Similarity NPC151530
0.7364 Intermediate Similarity NPC157473
0.7364 Intermediate Similarity NPC260952
0.7358 Intermediate Similarity NPC80115
0.7355 Intermediate Similarity NPC476033
0.7355 Intermediate Similarity NPC85830
0.7345 Intermediate Similarity NPC266116
0.7339 Intermediate Similarity NPC127676
0.7339 Intermediate Similarity NPC227255
0.7339 Intermediate Similarity NPC473855
0.7339 Intermediate Similarity NPC152384
0.7339 Intermediate Similarity NPC37714
0.7321 Intermediate Similarity NPC323007
0.7321 Intermediate Similarity NPC1082
0.7321 Intermediate Similarity NPC305912
0.7321 Intermediate Similarity NPC473809
0.7321 Intermediate Similarity NPC260818
0.7321 Intermediate Similarity NPC243355
0.7317 Intermediate Similarity NPC199204
0.7304 Intermediate Similarity NPC216387
0.7304 Intermediate Similarity NPC471616
0.7297 Intermediate Similarity NPC182549
0.7297 Intermediate Similarity NPC114741
0.7297 Intermediate Similarity NPC281604
0.7297 Intermediate Similarity NPC184633
0.7295 Intermediate Similarity NPC329272
0.729 Intermediate Similarity NPC253746
0.7288 Intermediate Similarity NPC473243
0.7281 Intermediate Similarity NPC477411
0.7281 Intermediate Similarity NPC196075
0.7273 Intermediate Similarity NPC294134
0.7264 Intermediate Similarity NPC160548
0.7264 Intermediate Similarity NPC175852
0.7264 Intermediate Similarity NPC135951
0.7264 Intermediate Similarity NPC210529
0.7257 Intermediate Similarity NPC321852
0.7257 Intermediate Similarity NPC477250
0.725 Intermediate Similarity NPC325301
0.725 Intermediate Similarity NPC475692
0.725 Intermediate Similarity NPC474283
0.7248 Intermediate Similarity NPC148060
0.7248 Intermediate Similarity NPC2518
0.7241 Intermediate Similarity NPC128633
0.7232 Intermediate Similarity NPC75272
0.7232 Intermediate Similarity NPC471954

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98911 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
0.8211 Intermediate Similarity NPD1282 Approved
0.8039 Intermediate Similarity NPD1238 Approved
0.7798 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD969 Suspended
0.7685 Intermediate Similarity NPD1358 Approved
0.7545 Intermediate Similarity NPD2067 Discontinued
0.75 Intermediate Similarity NPD9697 Approved
0.7455 Intermediate Similarity NPD2182 Approved
0.7431 Intermediate Similarity NPD3134 Approved
0.7407 Intermediate Similarity NPD164 Approved
0.7391 Intermediate Similarity NPD694 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD4198 Discontinued
0.7264 Intermediate Similarity NPD5926 Approved
0.7264 Intermediate Similarity NPD9495 Approved
0.7212 Intermediate Similarity NPD1202 Approved
0.72 Intermediate Similarity NPD9257 Approved
0.72 Intermediate Similarity NPD9259 Approved
0.713 Intermediate Similarity NPD2558 Approved
0.713 Intermediate Similarity NPD2552 Approved
0.713 Intermediate Similarity NPD2555 Approved
0.713 Intermediate Similarity NPD2550 Approved
0.713 Intermediate Similarity NPD2549 Approved
0.713 Intermediate Similarity NPD2553 Approved
0.7105 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD1237 Approved
0.7091 Intermediate Similarity NPD5909 Discontinued
0.708 Intermediate Similarity NPD5239 Approved
0.708 Intermediate Similarity NPD5240 Approved
0.708 Intermediate Similarity NPD5236 Approved
0.708 Intermediate Similarity NPD5235 Approved
0.708 Intermediate Similarity NPD5237 Approved
0.7069 Intermediate Similarity NPD2629 Approved
0.7064 Intermediate Similarity NPD4189 Approved
0.7064 Intermediate Similarity NPD4188 Approved
0.7037 Intermediate Similarity NPD7798 Approved
0.7018 Intermediate Similarity NPD2201 Approved
0.7 Intermediate Similarity NPD6647 Phase 2
0.699 Remote Similarity NPD689 Discontinued
0.6983 Remote Similarity NPD1241 Discontinued
0.6947 Remote Similarity NPD9716 Approved
0.6937 Remote Similarity NPD3047 Approved
0.6937 Remote Similarity NPD3048 Approved
0.6937 Remote Similarity NPD3046 Approved
0.6923 Remote Similarity NPD9258 Approved
0.6923 Remote Similarity NPD9256 Approved
0.6917 Remote Similarity NPD5691 Approved
0.6916 Remote Similarity NPD1989 Approved
0.6903 Remote Similarity NPD290 Approved
0.6897 Remote Similarity NPD5535 Approved
0.6885 Remote Similarity NPD6287 Discontinued
0.6855 Remote Similarity NPD5667 Approved
0.685 Remote Similarity NPD5952 Clinical (unspecified phase)
0.685 Remote Similarity NPD5454 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2684 Approved
0.6837 Remote Similarity NPD9490 Approved
0.6833 Remote Similarity NPD9545 Approved
0.6814 Remote Similarity NPD3524 Approved
0.6814 Remote Similarity NPD2559 Approved
0.6814 Remote Similarity NPD2551 Approved
0.6814 Remote Similarity NPD3526 Approved
0.6807 Remote Similarity NPD9493 Approved
0.6804 Remote Similarity NPD9294 Approved
0.6762 Remote Similarity NPD3672 Approved
0.6762 Remote Similarity NPD3673 Approved
0.6748 Remote Similarity NPD422 Phase 1
0.6748 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6735 Remote Similarity NPD225 Approved
0.6735 Remote Similarity NPD227 Approved
0.6733 Remote Similarity NPD9491 Approved
0.6727 Remote Similarity NPD2066 Phase 3
0.6721 Remote Similarity NPD5126 Approved
0.6721 Remote Similarity NPD5125 Phase 3
0.672 Remote Similarity NPD2198 Approved
0.672 Remote Similarity NPD2199 Approved
0.6696 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6694 Remote Similarity NPD1894 Discontinued
0.6667 Remote Similarity NPD812 Approved
0.6667 Remote Similarity NPD9260 Approved
0.6667 Remote Similarity NPD5705 Approved
0.6667 Remote Similarity NPD5706 Approved
0.6667 Remote Similarity NPD3496 Discontinued
0.6667 Remote Similarity NPD5704 Approved
0.6667 Remote Similarity NPD3266 Approved
0.6667 Remote Similarity NPD811 Approved
0.6667 Remote Similarity NPD2797 Approved
0.6667 Remote Similarity NPD3267 Approved
0.6667 Remote Similarity NPD810 Approved
0.6641 Remote Similarity NPD6832 Phase 2
0.6639 Remote Similarity NPD5585 Approved
0.6638 Remote Similarity NPD9713 Approved
0.6635 Remote Similarity NPD1087 Approved
0.6614 Remote Similarity NPD6007 Clinical (unspecified phase)
0.661 Remote Similarity NPD7843 Approved
0.6589 Remote Similarity NPD7008 Discontinued
0.6585 Remote Similarity NPD5305 Approved
0.6585 Remote Similarity NPD5306 Approved
0.6585 Remote Similarity NPD4626 Approved
0.6579 Remote Similarity NPD5048 Discontinued
0.6579 Remote Similarity NPD794 Clinical (unspecified phase)
0.6574 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6571 Remote Similarity NPD531 Approved
0.6569 Remote Similarity NPD3971 Phase 1
0.6555 Remote Similarity NPD6010 Discontinued
0.6549 Remote Similarity NPD1929 Approved
0.6549 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6549 Remote Similarity NPD9261 Approved
0.6549 Remote Similarity NPD1930 Approved
0.6549 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6542 Remote Similarity NPD1239 Approved
0.6541 Remote Similarity NPD2567 Approved
0.6541 Remote Similarity NPD2569 Approved
0.6538 Remote Similarity NPD6798 Discontinued
0.6535 Remote Similarity NPD226 Approved
0.6535 Remote Similarity NPD9250 Approved
0.6532 Remote Similarity NPD4106 Approved
0.6532 Remote Similarity NPD4135 Approved
0.6532 Remote Similarity NPD4136 Approved
0.6529 Remote Similarity NPD5291 Approved
0.6529 Remote Similarity NPD5292 Approved
0.6525 Remote Similarity NPD4572 Approved
0.6525 Remote Similarity NPD4573 Approved
0.6525 Remote Similarity NPD4571 Approved
0.6522 Remote Similarity NPD968 Approved
0.6515 Remote Similarity NPD4340 Discontinued
0.6509 Remote Similarity NPD800 Approved
0.65 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6496 Remote Similarity NPD550 Approved
0.6496 Remote Similarity NPD551 Approved
0.6489 Remote Similarity NPD6233 Phase 2
0.6484 Remote Similarity NPD1019 Discontinued
0.648 Remote Similarity NPD4480 Approved
0.648 Remote Similarity NPD4806 Approved
0.648 Remote Similarity NPD4807 Approved
0.6475 Remote Similarity NPD5536 Phase 2
0.6475 Remote Similarity NPD2347 Approved
0.6471 Remote Similarity NPD2497 Approved
0.6471 Remote Similarity NPD2496 Approved
0.6466 Remote Similarity NPD9532 Phase 3
0.6457 Remote Similarity NPD3225 Approved
0.6452 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6452 Remote Similarity NPD17 Approved
0.6449 Remote Similarity NPD1090 Approved
0.6449 Remote Similarity NPD1086 Approved
0.6449 Remote Similarity NPD1089 Approved
0.6446 Remote Similarity NPD7157 Approved
0.6442 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6439 Remote Similarity NPD4307 Phase 2
0.6429 Remote Similarity NPD6637 Approved
0.6429 Remote Similarity NPD9717 Approved
0.6429 Remote Similarity NPD1877 Discontinued
0.6423 Remote Similarity NPD7741 Discontinued
0.6423 Remote Similarity NPD1652 Phase 2
0.6422 Remote Similarity NPD1563 Approved
0.6417 Remote Similarity NPD5283 Phase 1
0.6412 Remote Similarity NPD3268 Approved
0.6412 Remote Similarity NPD2313 Discontinued
0.6412 Remote Similarity NPD1296 Phase 2
0.6406 Remote Similarity NPD987 Approved
0.6406 Remote Similarity NPD1203 Approved
0.64 Remote Similarity NPD3847 Discontinued
0.6397 Remote Similarity NPD7266 Discontinued
0.6391 Remote Similarity NPD1933 Approved
0.6391 Remote Similarity NPD5124 Phase 1
0.6391 Remote Similarity NPD6355 Discontinued
0.6391 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6385 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6379 Remote Similarity NPD6685 Approved
0.6378 Remote Similarity NPD7876 Discontinued
0.6378 Remote Similarity NPD4359 Approved
0.6377 Remote Similarity NPD4628 Phase 3
0.6371 Remote Similarity NPD4105 Approved
0.6371 Remote Similarity NPD4102 Approved
0.6364 Remote Similarity NPD4062 Phase 3
0.6364 Remote Similarity NPD688 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1693 Approved
0.6364 Remote Similarity NPD5951 Approved
0.6356 Remote Similarity NPD4234 Approved
0.6356 Remote Similarity NPD5451 Approved
0.6356 Remote Similarity NPD4233 Approved
0.6349 Remote Similarity NPD1281 Approved
0.6349 Remote Similarity NPD518 Clinical (unspecified phase)
0.6349 Remote Similarity NPD1611 Approved
0.6349 Remote Similarity NPD1091 Approved
0.6343 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6336 Remote Similarity NPD2598 Clinical (unspecified phase)
0.6336 Remote Similarity NPD6039 Approved
0.6333 Remote Similarity NPD7094 Approved
0.6333 Remote Similarity NPD6858 Approved
0.6331 Remote Similarity NPD3887 Approved
0.633 Remote Similarity NPD1088 Approved
0.6325 Remote Similarity NPD9267 Approved
0.6325 Remote Similarity NPD9263 Approved
0.6325 Remote Similarity NPD9264 Approved
0.6324 Remote Similarity NPD2438 Suspended
0.6321 Remote Similarity NPD4793 Discontinued
0.632 Remote Similarity NPD6516 Phase 2
0.632 Remote Similarity NPD1778 Approved
0.632 Remote Similarity NPD5846 Approved
0.6316 Remote Similarity NPD3373 Approved

Structure

External Identifiers

PubChem CID   11042149
ChEMBL   CHEMBL468242
ZINC  

Physicochemical Properties

Molecular Weight:  216.08
ALogP:  0.2203
MLogP:  2.56
XLogP:  3.085
# Rotatable Bonds:  2
Polar Surface Area:  38.83
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  16

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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