Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC316062

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 25118.9 nM PMID[549152]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 1.3 nM PMID[549152]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 100.0 nM PMID[549152]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 44.7 nM PMID[549152]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 31130.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 31130.1 nM PubChem BioAssay data set
NPT3134 Organism Ovis aries Ovis aries IC50 = 1388000.0 nM PMID[549151]
NPT3134 Organism Ovis aries Ovis aries EC50 > 3300.0 nM PMID[549151]
NPT813 Individual Protein GABA transporter 1 Mus musculus Activity = 65.0 % PMID[549153]
NPT813 Individual Protein GABA transporter 1 Mus musculus Activity = 109.0 % PMID[549154]
NPT813 Individual Protein GABA transporter 1 Mus musculus Activity = 90.0 % PMID[549155]
NPT2 Others Unspecified Potency n.a. 6969.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61652.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13782.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55358 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15464.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 309 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 69078.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13685.4 nM PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available 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 NPC316062 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
0.9358 High Similarity NPC54626
0.8938 High Similarity NPC252004
0.8678 High Similarity NPC473626
0.8673 High Similarity NPC57879
0.8571 High Similarity NPC295317
0.8547 High Similarity NPC45104
0.8537 High Similarity NPC298884
0.8522 High Similarity NPC53953
0.8504 High Similarity NPC144662
0.85 High Similarity NPC314329
0.8475 Intermediate Similarity NPC206007
0.8475 Intermediate Similarity NPC32298
0.8403 Intermediate Similarity NPC54243
0.8403 Intermediate Similarity NPC35744
0.8403 Intermediate Similarity NPC201284
0.8403 Intermediate Similarity NPC137710
0.839 Intermediate Similarity NPC240664
0.8374 Intermediate Similarity NPC224657
0.8333 Intermediate Similarity NPC298268
0.8293 Intermediate Similarity NPC4012
0.8264 Intermediate Similarity NPC115859
0.8261 Intermediate Similarity NPC183648
0.8235 Intermediate Similarity NPC469954
0.8205 Intermediate Similarity NPC279916
0.819 Intermediate Similarity NPC23332
0.8189 Intermediate Similarity NPC7569
0.8189 Intermediate Similarity NPC278787
0.8182 Intermediate Similarity NPC246214
0.8167 Intermediate Similarity NPC171023
0.8167 Intermediate Similarity NPC166591
0.816 Intermediate Similarity NPC474264
0.816 Intermediate Similarity NPC177925
0.8151 Intermediate Similarity NPC470860
0.8145 Intermediate Similarity NPC56332
0.8142 Intermediate Similarity NPC163734
0.8125 Intermediate Similarity NPC141549
0.8125 Intermediate Similarity NPC301717
0.8115 Intermediate Similarity NPC225245
0.8108 Intermediate Similarity NPC13755
0.8106 Intermediate Similarity NPC233707
0.8095 Intermediate Similarity NPC117237
0.8095 Intermediate Similarity NPC161322
0.8095 Intermediate Similarity NPC203719
0.8083 Intermediate Similarity NPC217423
0.808 Intermediate Similarity NPC2771
0.808 Intermediate Similarity NPC120066
0.8077 Intermediate Similarity NPC274876
0.8067 Intermediate Similarity NPC205523
0.8065 Intermediate Similarity NPC11799
0.8065 Intermediate Similarity NPC182646
0.8065 Intermediate Similarity NPC93730
0.8065 Intermediate Similarity NPC141252
0.8036 Intermediate Similarity NPC84325
0.8033 Intermediate Similarity NPC230951
0.8031 Intermediate Similarity NPC50583
0.803 Intermediate Similarity NPC130976
0.8016 Intermediate Similarity NPC141059
0.8 Intermediate Similarity NPC107846
0.8 Intermediate Similarity NPC30216
0.8 Intermediate Similarity NPC193805
0.7984 Intermediate Similarity NPC69403
0.7984 Intermediate Similarity NPC291189
0.7983 Intermediate Similarity NPC81808
0.7982 Intermediate Similarity NPC128730
0.7969 Intermediate Similarity NPC238309
0.7969 Intermediate Similarity NPC261759
0.7953 Intermediate Similarity NPC470841
0.7951 Intermediate Similarity NPC234956
0.7951 Intermediate Similarity NPC264976
0.7949 Intermediate Similarity NPC179309
0.7939 Intermediate Similarity NPC209858
0.7939 Intermediate Similarity NPC324117
0.7939 Intermediate Similarity NPC265793
0.7937 Intermediate Similarity NPC470858
0.7937 Intermediate Similarity NPC4164
0.7937 Intermediate Similarity NPC83301
0.7934 Intermediate Similarity NPC312525
0.7934 Intermediate Similarity NPC217180
0.7923 Intermediate Similarity NPC472882
0.7923 Intermediate Similarity NPC474340
0.792 Intermediate Similarity NPC474691
0.7917 Intermediate Similarity NPC188907
0.7917 Intermediate Similarity NPC220540
0.7913 Intermediate Similarity NPC176971
0.7907 Intermediate Similarity NPC245395
0.7903 Intermediate Similarity NPC476165
0.7899 Intermediate Similarity NPC90903
0.7895 Intermediate Similarity NPC38209
0.7891 Intermediate Similarity NPC304747
0.7891 Intermediate Similarity NPC125887
0.7891 Intermediate Similarity NPC59502
0.7874 Intermediate Similarity NPC475236
0.7869 Intermediate Similarity NPC293424
0.7869 Intermediate Similarity NPC152159
0.7857 Intermediate Similarity NPC221798
0.7857 Intermediate Similarity NPC118343
0.7852 Intermediate Similarity NPC473499
0.7851 Intermediate Similarity NPC79202
0.7851 Intermediate Similarity NPC19290
0.7851 Intermediate Similarity NPC59035
0.7846 Intermediate Similarity NPC279596
0.7845 Intermediate Similarity NPC151530
0.7845 Intermediate Similarity NPC157473
0.784 Intermediate Similarity NPC217756
0.7833 Intermediate Similarity NPC87563
0.7829 Intermediate Similarity NPC57552
0.7826 Intermediate Similarity NPC288760
0.7826 Intermediate Similarity NPC287495
0.7826 Intermediate Similarity NPC9370
0.782 Intermediate Similarity NPC64157
0.782 Intermediate Similarity NPC278832
0.782 Intermediate Similarity NPC77955
0.7812 Intermediate Similarity NPC45537
0.7812 Intermediate Similarity NPC22783
0.7812 Intermediate Similarity NPC41721
0.7807 Intermediate Similarity NPC179686
0.7807 Intermediate Similarity NPC298224
0.7795 Intermediate Similarity NPC87113
0.7795 Intermediate Similarity NPC165556
0.7788 Intermediate Similarity NPC42211
0.7787 Intermediate Similarity NPC185738
0.7778 Intermediate Similarity NPC472888
0.7778 Intermediate Similarity NPC188377
0.7778 Intermediate Similarity NPC118853
0.7778 Intermediate Similarity NPC65735
0.7769 Intermediate Similarity NPC228184
0.7769 Intermediate Similarity NPC51345
0.7769 Intermediate Similarity NPC475092
0.7769 Intermediate Similarity NPC66905
0.7768 Intermediate Similarity NPC175298
0.7759 Intermediate Similarity NPC1065
0.7759 Intermediate Similarity NPC42471
0.7752 Intermediate Similarity NPC2596
0.7752 Intermediate Similarity NPC196034
0.7742 Intermediate Similarity NPC233282
0.7737 Intermediate Similarity NPC28326
0.7734 Intermediate Similarity NPC154275
0.7734 Intermediate Similarity NPC237868
0.7734 Intermediate Similarity NPC474737
0.7731 Intermediate Similarity NPC233238
0.7724 Intermediate Similarity NPC277460
0.7724 Intermediate Similarity NPC243704
0.7724 Intermediate Similarity NPC21831
0.7724 Intermediate Similarity NPC187547
0.7721 Intermediate Similarity NPC326065
0.7717 Intermediate Similarity NPC145134
0.7717 Intermediate Similarity NPC471074
0.7717 Intermediate Similarity NPC473885
0.7717 Intermediate Similarity NPC255073
0.7712 Intermediate Similarity NPC149545
0.7712 Intermediate Similarity NPC259554
0.771 Intermediate Similarity NPC477412
0.7698 Intermediate Similarity NPC311219
0.7698 Intermediate Similarity NPC46634
0.7692 Intermediate Similarity NPC170546
0.7692 Intermediate Similarity NPC34715
0.7692 Intermediate Similarity NPC939
0.7692 Intermediate Similarity NPC66246
0.7687 Intermediate Similarity NPC307401
0.7686 Intermediate Similarity NPC114144
0.7681 Intermediate Similarity NPC117674
0.7681 Intermediate Similarity NPC473090
0.7681 Intermediate Similarity NPC158871
0.768 Intermediate Similarity NPC471877
0.7674 Intermediate Similarity NPC16651
0.7674 Intermediate Similarity NPC286683
0.7674 Intermediate Similarity NPC428300
0.7674 Intermediate Similarity NPC71525
0.7674 Intermediate Similarity NPC264428
0.7674 Intermediate Similarity NPC32163
0.7672 Intermediate Similarity NPC139891
0.7669 Intermediate Similarity NPC311339
0.7669 Intermediate Similarity NPC1249
0.7669 Intermediate Similarity NPC292998
0.7667 Intermediate Similarity NPC22678
0.7664 Intermediate Similarity NPC149780
0.7664 Intermediate Similarity NPC145673
0.7661 Intermediate Similarity NPC98748
0.7661 Intermediate Similarity NPC61779
0.7656 Intermediate Similarity NPC88403
0.7652 Intermediate Similarity NPC118253
0.7652 Intermediate Similarity NPC175159
0.7652 Intermediate Similarity NPC183103
0.7652 Intermediate Similarity NPC284424
0.7647 Intermediate Similarity NPC112757
0.7647 Intermediate Similarity NPC18457
0.7638 Intermediate Similarity NPC178382
0.7638 Intermediate Similarity NPC320287
0.7634 Intermediate Similarity NPC183348
0.7634 Intermediate Similarity NPC473271
0.7634 Intermediate Similarity NPC282230
0.7634 Intermediate Similarity NPC469929
0.7632 Intermediate Similarity NPC156768
0.763 Intermediate Similarity NPC254741
0.7626 Intermediate Similarity NPC27798
0.7626 Intermediate Similarity NPC290038
0.7626 Intermediate Similarity NPC93241
0.7623 Intermediate Similarity NPC28054
0.7623 Intermediate Similarity NPC322358
0.7623 Intermediate Similarity NPC150895

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC316062 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
0.8522 High Similarity NPD1241 Discontinued
0.85 High Similarity NPD1547 Clinical (unspecified phase)
0.814 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.8095 Intermediate Similarity NPD9494 Approved
0.8033 Intermediate Similarity NPD17 Approved
0.8031 Intermediate Similarity NPD6832 Phase 2
0.7951 Intermediate Similarity NPD5585 Approved
0.7937 Intermediate Similarity NPD1203 Approved
0.7895 Intermediate Similarity NPD1551 Phase 2
0.7857 Intermediate Similarity NPD1876 Approved
0.7857 Intermediate Similarity NPD1238 Approved
0.784 Intermediate Similarity NPD3972 Approved
0.784 Intermediate Similarity NPD1608 Approved
0.7836 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7787 Intermediate Similarity NPD5536 Phase 2
0.7769 Intermediate Similarity NPD2313 Discontinued
0.7734 Intermediate Similarity NPD1019 Discontinued
0.7724 Intermediate Similarity NPD1894 Discontinued
0.7698 Intermediate Similarity NPD9717 Approved
0.7672 Intermediate Similarity NPD9697 Approved
0.7661 Intermediate Similarity NPD1651 Approved
0.7652 Intermediate Similarity NPD4307 Phase 2
0.7638 Intermediate Similarity NPD4359 Approved
0.763 Intermediate Similarity NPD2796 Approved
0.7619 Intermediate Similarity NPD1281 Approved
0.7607 Intermediate Similarity NPD3134 Approved
0.7607 Intermediate Similarity NPD968 Approved
0.7597 Intermediate Similarity NPD2798 Approved
0.7594 Intermediate Similarity NPD447 Suspended
0.7594 Intermediate Similarity NPD1933 Approved
0.7574 Intermediate Similarity NPD2346 Discontinued
0.7556 Intermediate Similarity NPD2799 Discontinued
0.7542 Intermediate Similarity NPD1358 Approved
0.7519 Intermediate Similarity NPD3142 Approved
0.7519 Intermediate Similarity NPD3140 Approved
0.75 Intermediate Similarity NPD411 Approved
0.746 Intermediate Similarity NPD1778 Approved
0.7445 Intermediate Similarity NPD1471 Phase 3
0.7445 Intermediate Similarity NPD2344 Approved
0.7442 Intermediate Similarity NPD1283 Approved
0.744 Intermediate Similarity NPD9545 Approved
0.7426 Intermediate Similarity NPD4308 Phase 3
0.7426 Intermediate Similarity NPD3748 Approved
0.7422 Intermediate Similarity NPD1481 Phase 2
0.741 Intermediate Similarity NPD4628 Phase 3
0.7394 Intermediate Similarity NPD6273 Approved
0.7391 Intermediate Similarity NPD1549 Phase 2
0.7385 Intermediate Similarity NPD2797 Approved
0.7385 Intermediate Similarity NPD3266 Approved
0.7385 Intermediate Similarity NPD3267 Approved
0.7372 Intermediate Similarity NPD2935 Discontinued
0.7364 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD1535 Discovery
0.7338 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD1182 Approved
0.7299 Intermediate Similarity NPD1510 Phase 2
0.728 Intermediate Similarity NPD9493 Approved
0.7266 Intermediate Similarity NPD3496 Discontinued
0.7259 Intermediate Similarity NPD2979 Phase 3
0.7259 Intermediate Similarity NPD1240 Approved
0.7246 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD2651 Approved
0.7241 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD2649 Approved
0.7236 Intermediate Similarity NPD5535 Approved
0.7234 Intermediate Similarity NPD2309 Approved
0.7234 Intermediate Similarity NPD3887 Approved
0.723 Intermediate Similarity NPD5616 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD920 Approved
0.7211 Intermediate Similarity NPD6844 Discontinued
0.7206 Intermediate Similarity NPD4618 Approved
0.7206 Intermediate Similarity NPD4622 Approved
0.7194 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD2353 Approved
0.7188 Intermediate Similarity NPD2423 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD4870 Approved
0.7183 Intermediate Similarity NPD7440 Discontinued
0.7176 Intermediate Similarity NPD3225 Approved
0.7163 Intermediate Similarity NPD3750 Approved
0.7154 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1607 Approved
0.7143 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD1511 Approved
0.7133 Intermediate Similarity NPD6799 Approved
0.7123 Intermediate Similarity NPD3226 Approved
0.7114 Intermediate Similarity NPD5402 Approved
0.7111 Intermediate Similarity NPD3268 Approved
0.7111 Intermediate Similarity NPD3764 Approved
0.7111 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD6798 Discontinued
0.7109 Intermediate Similarity NPD5691 Approved
0.7107 Intermediate Similarity NPD290 Approved
0.7105 Intermediate Similarity NPD1202 Approved
0.7101 Intermediate Similarity NPD5689 Approved
0.7101 Intermediate Similarity NPD5688 Approved
0.7083 Intermediate Similarity NPD5401 Approved
0.7083 Intermediate Similarity NPD4662 Approved
0.7083 Intermediate Similarity NPD4661 Approved
0.708 Intermediate Similarity NPD6355 Discontinued
0.7077 Intermediate Similarity NPD1611 Approved
0.7075 Intermediate Similarity NPD1337 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD3882 Suspended
0.7059 Intermediate Similarity NPD8032 Phase 2
0.7059 Intermediate Similarity NPD9261 Approved
0.7059 Intermediate Similarity NPD4062 Phase 3
0.7059 Intermediate Similarity NPD6233 Phase 2
0.7049 Intermediate Similarity NPD2182 Approved
0.7049 Intermediate Similarity NPD2684 Approved
0.7047 Intermediate Similarity NPD7819 Suspended
0.704 Intermediate Similarity NPD5283 Phase 1
0.7034 Intermediate Similarity NPD1512 Approved
0.7027 Intermediate Similarity NPD6386 Approved
0.7027 Intermediate Similarity NPD6385 Approved
0.7023 Intermediate Similarity NPD1840 Phase 2
0.7015 Intermediate Similarity NPD454 Approved
0.7 Intermediate Similarity NPD1237 Approved
0.7 Intermediate Similarity NPD2531 Phase 2
0.7 Intermediate Similarity NPD4477 Approved
0.7 Intermediate Similarity NPD4476 Approved
0.7 Intermediate Similarity NPD164 Approved
0.7 Intermediate Similarity NPD2438 Suspended
0.6993 Remote Similarity NPD2354 Approved
0.6993 Remote Similarity NPD1247 Approved
0.6992 Remote Similarity NPD1470 Approved
0.6992 Remote Similarity NPD1049 Clinical (unspecified phase)
0.6986 Remote Similarity NPD5403 Approved
0.6986 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6986 Remote Similarity NPD3869 Phase 3
0.6986 Remote Similarity NPD3873 Phase 3
0.698 Remote Similarity NPD1934 Approved
0.698 Remote Similarity NPD6279 Approved
0.698 Remote Similarity NPD6280 Approved
0.6974 Remote Similarity NPD919 Approved
0.6972 Remote Similarity NPD1243 Approved
0.6966 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6963 Remote Similarity NPD2614 Approved
0.6957 Remote Similarity NPD1184 Approved
0.6957 Remote Similarity NPD230 Phase 1
0.6954 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6947 Remote Similarity NPD1201 Approved
0.6933 Remote Similarity NPD2801 Approved
0.6933 Remote Similarity NPD2393 Clinical (unspecified phase)
0.693 Remote Similarity NPD9365 Approved
0.6929 Remote Similarity NPD2557 Approved
0.6929 Remote Similarity NPD6671 Approved
0.6928 Remote Similarity NPD5494 Approved
0.6923 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2107 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7003 Approved
0.6923 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6912 Remote Similarity NPD7095 Approved
0.6901 Remote Similarity NPD2897 Discontinued
0.6901 Remote Similarity NPD970 Clinical (unspecified phase)
0.6899 Remote Similarity NPD1548 Phase 1
0.6894 Remote Similarity NPD2231 Phase 2
0.6894 Remote Similarity NPD2235 Phase 2
0.6887 Remote Similarity NPD3817 Phase 2
0.6879 Remote Similarity NPD6032 Approved
0.6875 Remote Similarity NPD3596 Phase 2
0.6875 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6871 Remote Similarity NPD6980 Clinical (unspecified phase)
0.687 Remote Similarity NPD3847 Discontinued
0.6861 Remote Similarity NPD1296 Phase 2
0.6855 Remote Similarity NPD5451 Approved
0.6849 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6382 Discontinued
0.6846 Remote Similarity NPD3444 Approved
0.6846 Remote Similarity NPD3445 Approved
0.6846 Remote Similarity NPD3443 Approved
0.6846 Remote Similarity NPD6599 Discontinued
0.6842 Remote Similarity NPD5327 Phase 3
0.6829 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6829 Remote Similarity NPD9264 Approved
0.6829 Remote Similarity NPD9267 Approved
0.6829 Remote Similarity NPD9263 Approved
0.6825 Remote Similarity NPD821 Approved
0.6825 Remote Similarity NPD7843 Approved
0.6821 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6818 Remote Similarity NPD1610 Phase 2
0.6815 Remote Similarity NPD5647 Approved
0.6815 Remote Similarity NPD6584 Phase 3
0.6806 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6806 Remote Similarity NPD4110 Phase 3
0.68 Remote Similarity NPD7411 Suspended
0.6797 Remote Similarity NPD709 Approved
0.6797 Remote Similarity NPD7157 Approved
0.6794 Remote Similarity NPD6516 Phase 2
0.6794 Remote Similarity NPD5846 Approved
0.6794 Remote Similarity NPD4626 Approved
0.6786 Remote Similarity NPD9259 Approved
0.6786 Remote Similarity NPD9257 Approved
0.6783 Remote Similarity NPD4534 Discontinued
0.6783 Remote Similarity NPD5958 Discontinued
0.6781 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6774 Remote Similarity NPD9266 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data