Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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

  Natural Product: NPC147578

*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
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 12000.0 nM PMID[572749]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 10.0 nM PMID[572750]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 1258.9 nM PMID[572750]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 50118.7 nM PMID[572750]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[572750]
NPT2 Others Unspecified Potency n.a. 70057 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22154 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[572750]

☑ 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 NPC147578 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
0.8621 High Similarity NPC149436
0.8621 High Similarity NPC277704
0.8475 Intermediate Similarity NPC198841
0.8475 Intermediate Similarity NPC269586
0.8333 Intermediate Similarity NPC300345
0.8333 Intermediate Similarity NPC120441
0.8333 Intermediate Similarity NPC65873
0.8333 Intermediate Similarity NPC212114
0.8197 Intermediate Similarity NPC36357
0.8197 Intermediate Similarity NPC8235
0.8197 Intermediate Similarity NPC114327
0.8065 Intermediate Similarity NPC169110
0.8065 Intermediate Similarity NPC147062
0.8 Intermediate Similarity NPC56072
0.7937 Intermediate Similarity NPC135924
0.7937 Intermediate Similarity NPC54368
0.7937 Intermediate Similarity NPC310758
0.7937 Intermediate Similarity NPC238023
0.7937 Intermediate Similarity NPC150196
0.7937 Intermediate Similarity NPC246588
0.7937 Intermediate Similarity NPC45255
0.7937 Intermediate Similarity NPC248705
0.7937 Intermediate Similarity NPC210849
0.7937 Intermediate Similarity NPC200624
0.7903 Intermediate Similarity NPC64270
0.7812 Intermediate Similarity NPC66517
0.7812 Intermediate Similarity NPC71009
0.7812 Intermediate Similarity NPC29680
0.7812 Intermediate Similarity NPC22786
0.7812 Intermediate Similarity NPC200745
0.7692 Intermediate Similarity NPC113670
0.7692 Intermediate Similarity NPC21211
0.7692 Intermediate Similarity NPC50266
0.7692 Intermediate Similarity NPC88566
0.7679 Intermediate Similarity NPC11150
0.7576 Intermediate Similarity NPC32312
0.7576 Intermediate Similarity NPC155172
0.7576 Intermediate Similarity NPC291066
0.7576 Intermediate Similarity NPC198023
0.7463 Intermediate Similarity NPC36440
0.7463 Intermediate Similarity NPC178527
0.7424 Intermediate Similarity NPC45756
0.7353 Intermediate Similarity NPC267443
0.7353 Intermediate Similarity NPC52330
0.7353 Intermediate Similarity NPC6107
0.7273 Intermediate Similarity NPC324624
0.7246 Intermediate Similarity NPC311343
0.7246 Intermediate Similarity NPC239931
0.7246 Intermediate Similarity NPC181786
0.7246 Intermediate Similarity NPC82770
0.7246 Intermediate Similarity NPC78954
0.7206 Intermediate Similarity NPC113837
0.7206 Intermediate Similarity NPC289915
0.7143 Intermediate Similarity NPC139416
0.7143 Intermediate Similarity NPC246822
0.7143 Intermediate Similarity NPC169222
0.7143 Intermediate Similarity NPC98880
0.7143 Intermediate Similarity NPC473206
0.7143 Intermediate Similarity NPC200936
0.7143 Intermediate Similarity NPC213570
0.7143 Intermediate Similarity NPC235059
0.7143 Intermediate Similarity NPC16190
0.7143 Intermediate Similarity NPC5324
0.7059 Intermediate Similarity NPC264470
0.7042 Intermediate Similarity NPC263385
0.7042 Intermediate Similarity NPC219246
0.7042 Intermediate Similarity NPC72670
0.7042 Intermediate Similarity NPC95289
0.7042 Intermediate Similarity NPC251490
0.7042 Intermediate Similarity NPC229235
0.6944 Remote Similarity NPC280135
0.6944 Remote Similarity NPC193578
0.6944 Remote Similarity NPC208302
0.6944 Remote Similarity NPC326200
0.6944 Remote Similarity NPC1008
0.6944 Remote Similarity NPC158028
0.6944 Remote Similarity NPC121708
0.6944 Remote Similarity NPC87099
0.6944 Remote Similarity NPC226999
0.6944 Remote Similarity NPC135433
0.6944 Remote Similarity NPC39799
0.6944 Remote Similarity NPC155429
0.6944 Remote Similarity NPC74458
0.6944 Remote Similarity NPC125144
0.6849 Remote Similarity NPC271437
0.6849 Remote Similarity NPC212463
0.6849 Remote Similarity NPC285679
0.6849 Remote Similarity NPC54269
0.6849 Remote Similarity NPC244738
0.6849 Remote Similarity NPC1901
0.6761 Remote Similarity NPC22760
0.6757 Remote Similarity NPC113000
0.6757 Remote Similarity NPC112609
0.6757 Remote Similarity NPC96835
0.6757 Remote Similarity NPC122327
0.6757 Remote Similarity NPC299134
0.6757 Remote Similarity NPC108218
0.6757 Remote Similarity NPC208075
0.6757 Remote Similarity NPC258492
0.6667 Remote Similarity NPC307195
0.6667 Remote Similarity NPC206800
0.6667 Remote Similarity NPC189371
0.6667 Remote Similarity NPC32203
0.6667 Remote Similarity NPC297358
0.6667 Remote Similarity NPC276699
0.6667 Remote Similarity NPC98976
0.6627 Remote Similarity NPC473345
0.6579 Remote Similarity NPC302129
0.6579 Remote Similarity NPC139658
0.6579 Remote Similarity NPC110264
0.6579 Remote Similarity NPC271642
0.6579 Remote Similarity NPC78500
0.6579 Remote Similarity NPC175393
0.6494 Remote Similarity NPC329318
0.6494 Remote Similarity NPC249018
0.6494 Remote Similarity NPC287790
0.6494 Remote Similarity NPC66655
0.6494 Remote Similarity NPC298023
0.6494 Remote Similarity NPC290638
0.6494 Remote Similarity NPC245966
0.6494 Remote Similarity NPC3672
0.6494 Remote Similarity NPC9796
0.6494 Remote Similarity NPC179726
0.6494 Remote Similarity NPC3190
0.6494 Remote Similarity NPC98269
0.6494 Remote Similarity NPC325662
0.6418 Remote Similarity NPC469807
0.641 Remote Similarity NPC36342
0.641 Remote Similarity NPC76455
0.641 Remote Similarity NPC103488
0.641 Remote Similarity NPC285470
0.641 Remote Similarity NPC50192
0.641 Remote Similarity NPC176228
0.641 Remote Similarity NPC2785
0.641 Remote Similarity NPC66270
0.641 Remote Similarity NPC137847
0.641 Remote Similarity NPC255345
0.641 Remote Similarity NPC224544
0.641 Remote Similarity NPC12857
0.641 Remote Similarity NPC245896
0.6329 Remote Similarity NPC139901
0.6329 Remote Similarity NPC272260
0.6329 Remote Similarity NPC151405
0.6329 Remote Similarity NPC469894
0.6329 Remote Similarity NPC167577
0.6329 Remote Similarity NPC170484
0.6329 Remote Similarity NPC78517
0.6329 Remote Similarity NPC159661
0.6329 Remote Similarity NPC300205
0.6324 Remote Similarity NPC119076
0.6324 Remote Similarity NPC18259
0.625 Remote Similarity NPC17408
0.625 Remote Similarity NPC285716
0.625 Remote Similarity NPC190567
0.625 Remote Similarity NPC309279
0.625 Remote Similarity NPC95868
0.625 Remote Similarity NPC477703
0.625 Remote Similarity NPC475289
0.625 Remote Similarity NPC192623
0.625 Remote Similarity NPC121800
0.625 Remote Similarity NPC184030
0.625 Remote Similarity NPC164449
0.625 Remote Similarity NPC164086
0.625 Remote Similarity NPC475573
0.625 Remote Similarity NPC127343
0.625 Remote Similarity NPC157055
0.625 Remote Similarity NPC71664
0.625 Remote Similarity NPC328178
0.625 Remote Similarity NPC315216
0.625 Remote Similarity NPC50063
0.6173 Remote Similarity NPC133050
0.6173 Remote Similarity NPC165212
0.6173 Remote Similarity NPC273033
0.6173 Remote Similarity NPC303245
0.6173 Remote Similarity NPC12936
0.6173 Remote Similarity NPC231986
0.6173 Remote Similarity NPC89950
0.6173 Remote Similarity NPC100039
0.6173 Remote Similarity NPC242628
0.6173 Remote Similarity NPC145053
0.6173 Remote Similarity NPC71795
0.6173 Remote Similarity NPC73978
0.6173 Remote Similarity NPC117180
0.6143 Remote Similarity NPC134584
0.6098 Remote Similarity NPC73637
0.6098 Remote Similarity NPC106313
0.6098 Remote Similarity NPC230068
0.6098 Remote Similarity NPC14326
0.6098 Remote Similarity NPC103326
0.6098 Remote Similarity NPC99240
0.6098 Remote Similarity NPC283012
0.6098 Remote Similarity NPC99394
0.6098 Remote Similarity NPC87299
0.6098 Remote Similarity NPC475199
0.6098 Remote Similarity NPC329319
0.6098 Remote Similarity NPC121478
0.6098 Remote Similarity NPC103387
0.6098 Remote Similarity NPC323103
0.6024 Remote Similarity NPC474088
0.6024 Remote Similarity NPC324835

  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 NPC147578 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
0.7692 Intermediate Similarity NPD675 Discontinued
0.7576 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.6944 Remote Similarity NPD292 Approved
0.6944 Remote Similarity NPD294 Approved
0.6849 Remote Similarity NPD9728 Phase 1
0.6757 Remote Similarity NPD9590 Approved
0.6757 Remote Similarity NPD505 Clinical (unspecified phase)
0.6757 Remote Similarity NPD9593 Approved
0.6757 Remote Similarity NPD9591 Approved
0.6757 Remote Similarity NPD9588 Approved
0.6757 Remote Similarity NPD9589 Approved
0.6757 Remote Similarity NPD9592 Approved
0.6757 Remote Similarity NPD80 Approved
0.6757 Remote Similarity NPD9594 Approved
0.6667 Remote Similarity NPD1673 Approved
0.6667 Remote Similarity NPD9716 Approved
0.6627 Remote Similarity NPD588 Approved
0.6627 Remote Similarity NPD587 Approved
0.6613 Remote Similarity NPD9072 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4144 Approved
0.6494 Remote Similarity NPD9294 Approved
0.6494 Remote Similarity NPD603 Approved
0.6494 Remote Similarity NPD4147 Approved
0.641 Remote Similarity NPD295 Approved
0.641 Remote Similarity NPD225 Approved
0.641 Remote Similarity NPD9397 Approved
0.641 Remote Similarity NPD9563 Approved
0.641 Remote Similarity NPD9564 Approved
0.641 Remote Similarity NPD227 Approved
0.641 Remote Similarity NPD79 Approved
0.641 Remote Similarity NPD9393 Approved
0.641 Remote Similarity NPD296 Approved
0.641 Remote Similarity NPD293 Approved
0.6329 Remote Similarity NPD508 Approved
0.6329 Remote Similarity NPD589 Approved
0.6329 Remote Similarity NPD1053 Approved
0.6329 Remote Similarity NPD590 Approved
0.6329 Remote Similarity NPD9490 Approved
0.6329 Remote Similarity NPD1475 Approved
0.6329 Remote Similarity NPD507 Approved
0.6329 Remote Similarity NPD1051 Approved
0.6329 Remote Similarity NPD1052 Approved
0.625 Remote Similarity NPD260 Discontinued
0.625 Remote Similarity NPD3981 Approved
0.625 Remote Similarity NPD3904 Approved
0.625 Remote Similarity NPD1617 Discontinued
0.625 Remote Similarity NPD1507 Clinical (unspecified phase)
0.625 Remote Similarity NPD5371 Approved
0.625 Remote Similarity NPD3979 Approved
0.625 Remote Similarity NPD3903 Approved
0.625 Remote Similarity NPD5372 Approved
0.625 Remote Similarity NPD914 Suspended
0.6173 Remote Similarity NPD4027 Approved
0.6173 Remote Similarity NPD9250 Approved
0.6173 Remote Similarity NPD3035 Approved
0.6173 Remote Similarity NPD226 Approved
0.6173 Remote Similarity NPD942 Approved
0.6173 Remote Similarity NPD472 Approved
0.6173 Remote Similarity NPD4026 Approved
0.6098 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4169 Approved
0.6098 Remote Similarity NPD4170 Approved
0.6024 Remote Similarity NPD4635 Approved
0.6024 Remote Similarity NPD1185 Approved
0.6024 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6024 Remote Similarity NPD2001 Discontinued
0.6024 Remote Similarity NPD9491 Approved
0.6024 Remote Similarity NPD831 Approved
0.6024 Remote Similarity NPD830 Approved
0.6024 Remote Similarity NPD5288 Clinical (unspecified phase)
0.6024 Remote Similarity NPD263 Approved
0.6024 Remote Similarity NPD423 Phase 3
0.6024 Remote Similarity NPD262 Approved
0.6024 Remote Similarity NPD3971 Phase 1
0.5952 Remote Similarity NPD5178 Approved
0.5952 Remote Similarity NPD2539 Approved
0.5952 Remote Similarity NPD4544 Approved
0.5952 Remote Similarity NPD785 Approved
0.5952 Remote Similarity NPD2538 Approved
0.5952 Remote Similarity NPD3429 Approved
0.5952 Remote Similarity NPD3427 Approved
0.5952 Remote Similarity NPD9395 Approved
0.5882 Remote Similarity NPD9505 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2205 Approved
0.5882 Remote Similarity NPD5734 Clinical (unspecified phase)
0.5882 Remote Similarity NPD111 Approved
0.5882 Remote Similarity NPD5916 Discontinued
0.5882 Remote Similarity NPD2208 Approved
0.5814 Remote Similarity NPD4406 Approved
0.5814 Remote Similarity NPD4636 Approved
0.5814 Remote Similarity NPD304 Approved
0.5814 Remote Similarity NPD9259 Approved
0.5814 Remote Similarity NPD5252 Clinical (unspecified phase)
0.5814 Remote Similarity NPD4409 Approved
0.5814 Remote Similarity NPD305 Approved
0.5814 Remote Similarity NPD9257 Approved
0.5747 Remote Similarity NPD2002 Discontinued
0.5747 Remote Similarity NPD650 Approved
0.5747 Remote Similarity NPD187 Approved
0.5747 Remote Similarity NPD1087 Approved
0.5747 Remote Similarity NPD9538 Approved
0.5747 Remote Similarity NPD781 Approved
0.5747 Remote Similarity NPD4146 Approved
0.5747 Remote Similarity NPD4145 Approved
0.5747 Remote Similarity NPD3428 Approved
0.5747 Remote Similarity NPD1282 Approved
0.5747 Remote Similarity NPD782 Approved
0.5747 Remote Similarity NPD4793 Discontinued
0.5747 Remote Similarity NPD3426 Approved
0.5747 Remote Similarity NPD783 Approved
0.5747 Remote Similarity NPD506 Clinical (unspecified phase)
0.5747 Remote Similarity NPD780 Approved
0.5682 Remote Similarity NPD9186 Approved
0.5682 Remote Similarity NPD5675 Discontinued
0.5682 Remote Similarity NPD531 Approved
0.5682 Remote Similarity NPD9184 Approved
0.5682 Remote Similarity NPD3345 Approved
0.5682 Remote Similarity NPD1101 Approved
0.5647 Remote Similarity NPD4000 Phase 3
0.5632 Remote Similarity NPD3099 Discontinued
0.5618 Remote Similarity NPD9349 Approved
0.5618 Remote Similarity NPD5346 Phase 2
0.5618 Remote Similarity NPD1629 Approved
0.5618 Remote Similarity NPD297 Approved
0.5618 Remote Similarity NPD9348 Approved
0.5618 Remote Similarity NPD9 Approved
0.5618 Remote Similarity NPD800 Approved
0.5618 Remote Similarity NPD689 Discontinued
0.5618 Remote Similarity NPD5347 Phase 2
0.5618 Remote Similarity NPD9249 Phase 1
0.5618 Remote Similarity NPD5656 Clinical (unspecified phase)
0.5618 Remote Similarity NPD1628 Approved
0.5618 Remote Similarity NPD9351 Phase 3
0.5618 Remote Similarity NPD771 Phase 3
0.5618 Remote Similarity NPD9350 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