Natural Product: NPC46947

Natural Product ID:  NPC46947
Common Name:   5,6,7-Trimethoxy-2,3-Dihydroinden-1-One
IUPAC Name:   5,6,7-trimethoxy-2,3-dihydroinden-1-one
Synonyms:  
Molecular Formula:   C12H14O4
Standard InCHIKey:  GQMRLYSXCICRFW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3
Canonical SMILES:  COc1cc2CCC(=O)c2c(c1OC)OC
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
NPO22234 Ficus carica Species Moraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 82.8 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 10000 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 8912.5 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 NPC46947 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
0.9185 High Similarity NPC143649
0.9143 High Similarity NPC27106
0.8986 High Similarity NPC44573
0.8913 High Similarity NPC474274
0.8913 High Similarity NPC157944
0.8889 High Similarity NPC476058
0.8857 High Similarity NPC50823
0.8849 High Similarity NPC233780
0.8849 High Similarity NPC470962
0.8841 High Similarity NPC160425
0.8819 High Similarity NPC474999
0.8811 High Similarity NPC224687
0.8794 High Similarity NPC58229
0.8767 High Similarity NPC96501
0.8741 High Similarity NPC150809
0.8732 High Similarity NPC185607
0.8732 High Similarity NPC29536
0.8707 High Similarity NPC473732
0.8681 High Similarity NPC296575
0.8681 High Similarity NPC474446
0.8681 High Similarity NPC136278
0.8676 High Similarity NPC299010
0.8671 High Similarity NPC9966
0.8671 High Similarity NPC70853
0.8671 High Similarity NPC476054
0.8671 High Similarity NPC119663
0.8667 High Similarity NPC304747
0.8658 High Similarity NPC79998
0.8652 High Similarity NPC4796
0.8649 High Similarity NPC475116
0.8639 High Similarity NPC151473
0.8639 High Similarity NPC216917
0.8639 High Similarity NPC103509
0.8633 High Similarity NPC180905
0.8633 High Similarity NPC182496
0.8633 High Similarity NPC208760
0.8621 High Similarity NPC120924
0.8621 High Similarity NPC110639
0.8621 High Similarity NPC106461
0.8621 High Similarity NPC216314
0.8621 High Similarity NPC195919
0.8621 High Similarity NPC302408
0.8621 High Similarity NPC40818
0.8621 High Similarity NPC283002
0.8621 High Similarity NPC14958
0.8621 High Similarity NPC231013
0.8621 High Similarity NPC215932
0.8611 High Similarity NPC293201
0.8611 High Similarity NPC142165
0.8611 High Similarity NPC113089
0.8611 High Similarity NPC182842
0.8601 High Similarity NPC299154
0.8592 High Similarity NPC207418
0.8592 High Similarity NPC109007
0.8582 High Similarity NPC65041
0.8571 High Similarity NPC134293
0.8571 High Similarity NPC471182
0.8562 High Similarity NPC205522
0.8562 High Similarity NPC472885
0.8562 High Similarity NPC61871
0.8562 High Similarity NPC85233
0.8562 High Similarity NPC30647
0.8562 High Similarity NPC93034
0.8562 High Similarity NPC119660
0.8562 High Similarity NPC117463
0.8562 High Similarity NPC55557
0.8562 High Similarity NPC470511
0.8552 High Similarity NPC165512
0.8552 High Similarity NPC471590
0.8552 High Similarity NPC472917
0.8542 High Similarity NPC287722
0.8542 High Similarity NPC254659
0.8533 High Similarity NPC38898
0.8533 High Similarity NPC199926
0.8531 High Similarity NPC90411
0.8523 High Similarity NPC312338
0.8523 High Similarity NPC474993
0.8523 High Similarity NPC149889
0.8521 High Similarity NPC471819
0.8511 High Similarity NPC135837
0.8507 High Similarity NPC30216
0.8503 High Similarity NPC63256
0.8503 High Similarity NPC287395
0.8503 High Similarity NPC10304
0.8503 High Similarity NPC183655
0.8503 High Similarity NPC216624
0.8493 Intermediate Similarity NPC12377
0.8493 Intermediate Similarity NPC226987
0.8493 Intermediate Similarity NPC310259
0.8493 Intermediate Similarity NPC138978
0.8493 Intermediate Similarity NPC143903
0.8489 Intermediate Similarity NPC288743
0.8483 Intermediate Similarity NPC23955
0.8477 Intermediate Similarity NPC150227
0.8477 Intermediate Similarity NPC14561
0.8477 Intermediate Similarity NPC301897
0.8477 Intermediate Similarity NPC77807
0.8477 Intermediate Similarity NPC5379
0.8472 Intermediate Similarity NPC49108
0.8472 Intermediate Similarity NPC301178
0.8472 Intermediate Similarity NPC312256
0.8472 Intermediate Similarity NPC284556
0.8472 Intermediate Similarity NPC103752
0.8472 Intermediate Similarity NPC297985
0.8472 Intermediate Similarity NPC18714
0.8467 Intermediate Similarity NPC281477
0.8467 Intermediate Similarity NPC473664
0.8456 Intermediate Similarity NPC128428
0.8456 Intermediate Similarity NPC475496
0.8456 Intermediate Similarity NPC220577
0.8456 Intermediate Similarity NPC305518
0.8456 Intermediate Similarity NPC49852
0.8446 Intermediate Similarity NPC264550
0.8446 Intermediate Similarity NPC40290
0.8446 Intermediate Similarity NPC102003
0.8446 Intermediate Similarity NPC92722
0.8446 Intermediate Similarity NPC142876
0.8446 Intermediate Similarity NPC69430
0.8446 Intermediate Similarity NPC195763
0.8446 Intermediate Similarity NPC264289
0.8446 Intermediate Similarity NPC181250
0.8446 Intermediate Similarity NPC200060
0.8446 Intermediate Similarity NPC238366
0.8446 Intermediate Similarity NPC69752
0.8446 Intermediate Similarity NPC139293
0.8446 Intermediate Similarity NPC333691
0.844 Intermediate Similarity NPC242712
0.8435 Intermediate Similarity NPC33265
0.8435 Intermediate Similarity NPC188074
0.8435 Intermediate Similarity NPC62536
0.8435 Intermediate Similarity NPC125449
0.8435 Intermediate Similarity NPC12200
0.8435 Intermediate Similarity NPC299923
0.8429 Intermediate Similarity NPC155098
0.8421 Intermediate Similarity NPC217677
0.8421 Intermediate Similarity NPC84935
0.8421 Intermediate Similarity NPC178976
0.8421 Intermediate Similarity NPC37543
0.8421 Intermediate Similarity NPC241904
0.8421 Intermediate Similarity NPC190020
0.8421 Intermediate Similarity NPC165977
0.8421 Intermediate Similarity NPC199463
0.8421 Intermediate Similarity NPC300727
0.8421 Intermediate Similarity NPC77679
0.8414 Intermediate Similarity NPC277369
0.8414 Intermediate Similarity NPC472006
0.8414 Intermediate Similarity NPC258307
0.8414 Intermediate Similarity NPC471417
0.8414 Intermediate Similarity NPC167663
0.8414 Intermediate Similarity NPC215451
0.8411 Intermediate Similarity NPC472048
0.8411 Intermediate Similarity NPC234485
0.8411 Intermediate Similarity NPC16082
0.8411 Intermediate Similarity NPC82592
0.8403 Intermediate Similarity NPC110419
0.84 Intermediate Similarity NPC148497
0.84 Intermediate Similarity NPC292460
0.84 Intermediate Similarity NPC153008
0.8394 Intermediate Similarity NPC473907
0.8392 Intermediate Similarity NPC223336
0.8392 Intermediate Similarity NPC57380
0.8389 Intermediate Similarity NPC472279
0.8389 Intermediate Similarity NPC156953
0.8389 Intermediate Similarity NPC179183
0.8389 Intermediate Similarity NPC306821
0.8389 Intermediate Similarity NPC472884
0.8389 Intermediate Similarity NPC259058
0.8389 Intermediate Similarity NPC29231
0.8389 Intermediate Similarity NPC201547
0.8389 Intermediate Similarity NPC85131
0.8389 Intermediate Similarity NPC234152
0.8389 Intermediate Similarity NPC239363
0.8378 Intermediate Similarity NPC203747
0.8378 Intermediate Similarity NPC261548
0.8378 Intermediate Similarity NPC195202
0.8378 Intermediate Similarity NPC15329
0.8378 Intermediate Similarity NPC194653
0.8378 Intermediate Similarity NPC120464
0.8378 Intermediate Similarity NPC254702
0.8378 Intermediate Similarity NPC139364
0.8378 Intermediate Similarity NPC80710
0.8378 Intermediate Similarity NPC131451
0.8378 Intermediate Similarity NPC476342
0.8369 Intermediate Similarity NPC38101
0.8367 Intermediate Similarity NPC32058
0.8367 Intermediate Similarity NPC85734
0.8366 Intermediate Similarity NPC477410
0.8366 Intermediate Similarity NPC476242
0.8356 Intermediate Similarity NPC475201
0.8356 Intermediate Similarity NPC470932
0.8356 Intermediate Similarity NPC19896
0.8356 Intermediate Similarity NPC184702
0.8356 Intermediate Similarity NPC207732
0.8355 Intermediate Similarity NPC474983
0.8355 Intermediate Similarity NPC274730
0.8355 Intermediate Similarity NPC54928
0.8346 Intermediate Similarity NPC225245
0.8345 Intermediate Similarity NPC471640
0.8345 Intermediate Similarity NPC219892
0.8345 Intermediate Similarity NPC124467

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC46947 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
0.8392 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8235 Intermediate Similarity NPD3882 Suspended
0.8224 Intermediate Similarity NPD2801 Approved
0.8194 Intermediate Similarity NPD5494 Approved
0.8158 Intermediate Similarity NPD1934 Approved
0.8108 Intermediate Similarity NPD1511 Approved
0.8089 Intermediate Similarity NPD6232 Discontinued
0.8052 Intermediate Similarity NPD3817 Phase 2
0.805 Intermediate Similarity NPD7473 Discontinued
0.8038 Intermediate Similarity NPD3926 Phase 2
0.8028 Intermediate Similarity NPD1240 Approved
0.8025 Intermediate Similarity NPD1247 Approved
0.8013 Intermediate Similarity NPD919 Approved
0.8 Intermediate Similarity NPD1512 Approved
0.7947 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD2534 Approved
0.7933 Intermediate Similarity NPD2532 Approved
0.7933 Intermediate Similarity NPD2533 Approved
0.7931 Intermediate Similarity NPD1510 Phase 2
0.7931 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD1607 Approved
0.7877 Intermediate Similarity NPD2796 Approved
0.7871 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD2654 Approved
0.7778 Intermediate Similarity NPD943 Approved
0.7756 Intermediate Similarity NPD7819 Suspended
0.7748 Intermediate Similarity NPD6799 Approved
0.7724 Intermediate Similarity NPD230 Phase 1
0.7724 Intermediate Similarity NPD447 Suspended
0.7718 Intermediate Similarity NPD1243 Approved
0.7703 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD3818 Discontinued
0.7654 Intermediate Similarity NPD6166 Phase 2
0.7654 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD1549 Phase 2
0.7643 Intermediate Similarity NPD1465 Phase 2
0.76 Intermediate Similarity NPD2800 Approved
0.7597 Intermediate Similarity NPD920 Approved
0.7582 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD3748 Approved
0.7568 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD6599 Discontinued
0.7552 Intermediate Similarity NPD9494 Approved
0.7515 Intermediate Similarity NPD7054 Approved
0.747 Intermediate Similarity NPD7074 Phase 3
0.747 Intermediate Similarity NPD7472 Approved
0.7469 Intermediate Similarity NPD7199 Phase 2
0.7468 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD1876 Approved
0.7452 Intermediate Similarity NPD4380 Phase 2
0.7451 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD5844 Phase 1
0.7391 Intermediate Similarity NPD3749 Approved
0.7378 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD5353 Approved
0.7365 Intermediate Similarity NPD1933 Approved
0.7362 Intermediate Similarity NPD6959 Discontinued
0.7358 Intermediate Similarity NPD37 Approved
0.7337 Intermediate Similarity NPD7808 Phase 3
0.7337 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD2403 Approved
0.7321 Intermediate Similarity NPD6797 Phase 2
0.732 Intermediate Similarity NPD3750 Approved
0.7315 Intermediate Similarity NPD6651 Approved
0.7286 Intermediate Similarity NPD9268 Approved
0.7284 Intermediate Similarity NPD7075 Discontinued
0.7278 Intermediate Similarity NPD7251 Discontinued
0.7273 Intermediate Similarity NPD5242 Approved
0.7267 Intermediate Similarity NPD5978 Approved
0.7267 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD5977 Approved
0.7266 Intermediate Similarity NPD5536 Phase 2
0.7254 Intermediate Similarity NPD3705 Approved
0.725 Intermediate Similarity NPD6801 Discontinued
0.7244 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD1471 Phase 3
0.7222 Intermediate Similarity NPD4966 Approved
0.7222 Intermediate Similarity NPD4967 Phase 2
0.7222 Intermediate Similarity NPD4965 Approved
0.7212 Intermediate Similarity NPD5711 Approved
0.7212 Intermediate Similarity NPD5710 Approved
0.7203 Intermediate Similarity NPD9269 Phase 2
0.7192 Intermediate Similarity NPD3018 Phase 2
0.7188 Intermediate Similarity NPD7411 Suspended
0.7179 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD1551 Phase 2
0.7171 Intermediate Similarity NPD2935 Discontinued
0.7162 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD5402 Approved
0.7134 Intermediate Similarity NPD5401 Approved
0.7134 Intermediate Similarity NPD6234 Discontinued
0.7124 Intermediate Similarity NPD2344 Approved
0.7083 Intermediate Similarity NPD3972 Approved
0.7083 Intermediate Similarity NPD9717 Approved
0.7083 Intermediate Similarity NPD2981 Phase 2
0.7081 Intermediate Similarity NPD5090 Approved
0.7081 Intermediate Similarity NPD6386 Approved
0.7081 Intermediate Similarity NPD6385 Approved
0.7081 Intermediate Similarity NPD5089 Approved
0.707 Intermediate Similarity NPD7390 Discontinued
0.7063 Intermediate Similarity NPD3226 Approved
0.7059 Intermediate Similarity NPD6100 Approved
0.7059 Intermediate Similarity NPD6099 Approved
0.7044 Intermediate Similarity NPD5403 Approved
0.7042 Intermediate Similarity NPD1651 Approved
0.7034 Intermediate Similarity NPD2983 Phase 2
0.7034 Intermediate Similarity NPD2982 Phase 2
0.7027 Intermediate Similarity NPD6832 Phase 2
0.702 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7017 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD2346 Discontinued
0.7007 Intermediate Similarity NPD1019 Discontinued
0.7007 Intermediate Similarity NPD2798 Approved
0.6994 Remote Similarity NPD4585 Approved
0.6993 Remote Similarity NPD2799 Discontinued
0.6993 Remote Similarity NPD17 Approved
0.698 Remote Similarity NPD3027 Phase 3
0.6978 Remote Similarity NPD1241 Discontinued
0.6978 Remote Similarity NPD5283 Phase 1
0.6962 Remote Similarity NPD4357 Discontinued
0.6959 Remote Similarity NPD1530 Clinical (unspecified phase)
0.695 Remote Similarity NPD9493 Approved
0.695 Remote Similarity NPD405 Clinical (unspecified phase)
0.6943 Remote Similarity NPD2309 Approved
0.6941 Remote Similarity NPD3751 Discontinued
0.6939 Remote Similarity NPD1470 Approved
0.6933 Remote Similarity NPD1296 Phase 2
0.6933 Remote Similarity NPD411 Approved
0.6923 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6913 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6909 Remote Similarity NPD7768 Phase 2
0.6905 Remote Similarity NPD3787 Discontinued
0.6901 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6897 Remote Similarity NPD1281 Approved
0.6897 Remote Similarity NPD1201 Approved
0.6893 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6879 Remote Similarity NPD6559 Discontinued
0.6879 Remote Similarity NPD4628 Phase 3
0.6875 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6853 Remote Similarity NPD9545 Approved
0.6849 Remote Similarity NPD1608 Approved
0.6848 Remote Similarity NPD5006 Approved
0.6848 Remote Similarity NPD5005 Approved
0.6842 Remote Similarity NPD1613 Approved
0.6842 Remote Similarity NPD7228 Approved
0.6842 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6835 Remote Similarity NPD228 Approved
0.6824 Remote Similarity NPD1203 Approved
0.6815 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3146 Approved
0.681 Remote Similarity NPD7028 Phase 2
0.6806 Remote Similarity NPD5691 Approved
0.6782 Remote Similarity NPD7685 Pre-registration
0.6781 Remote Similarity NPD422 Phase 1
0.6772 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6759 Remote Similarity NPD4626 Approved
0.6757 Remote Similarity NPD1283 Approved
0.6743 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6731 Remote Similarity NPD3539 Phase 1
0.6728 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6726 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6724 Remote Similarity NPD5953 Discontinued
0.6723 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6722 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6721 Remote Similarity NPD4420 Approved
0.6711 Remote Similarity NPD3764 Approved
0.6711 Remote Similarity NPD3266 Approved
0.6711 Remote Similarity NPD2313 Discontinued
0.6711 Remote Similarity NPD3267 Approved
0.671 Remote Similarity NPD6111 Discontinued
0.6708 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6706 Remote Similarity NPD7229 Phase 3
0.6689 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6688 Remote Similarity NPD3540 Phase 1
0.6686 Remote Similarity NPD3658 Clinical (unspecified phase)
0.6686 Remote Similarity NPD7240 Approved
0.6667 Remote Similarity NPD8032 Phase 2
0.6667 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4110 Phase 3
0.6647 Remote Similarity NPD8127 Discontinued
0.6647 Remote Similarity NPD2163 Approved
0.6647 Remote Similarity NPD4288 Approved
0.6646 Remote Similarity NPD5297 Approved
0.6645 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6627 Remote Similarity NPD6280 Approved
0.6627 Remote Similarity NPD6279 Approved
0.6624 Remote Similarity NPD2438 Suspended
0.6618 Remote Similarity NPD9261 Approved
0.6609 Remote Similarity NPD7286 Phase 2
0.6607 Remote Similarity NPD5019 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   610210
ChEMBL   CHEMBL1892020
ZINC  

Physicochemical Properties

Molecular Weight:  222.09
ALogP:  -0.322
MLogP:  2.34
XLogP:  0.633
# Rotatable Bonds:  6
Polar Surface Area:  44.76
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  16

Download Data

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