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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC315059

*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
NPT71 Cell Line HEK293 Homo sapiens EC50 > 59710.0 nM PMID[488693]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 89125.1 nM PMID[488693]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 12589.3 nM PMID[488693]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 11220.2 nM PMID[488693]
NPT71 Cell Line HEK293 Homo sapiens Potency n.a. 7079.5 nM PMID[488693]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 4275.63 nM PMID[488694]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 2606.15 nM PMID[488694]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 2910.72 nM PMID[488694]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 3443.5 nM PMID[488694]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 3672.82 nM PMID[488694]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 2426.61 nM PMID[488694]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 3890.45 nM PMID[488694]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 1499.68 nM PMID[488694]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 2382.32 nM PMID[488694]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 3564.51 nM PMID[488694]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 1815.52 nM PMID[488694]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 32658.78 nM PMID[488694]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 7294.58 nM PMID[488694]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 2426.61 nM PMID[488694]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 1883.65 nM PMID[488694]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 2460.37 nM PMID[488694]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 9057.33 nM PMID[488694]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 8590.14 nM PMID[488694]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 2460.37 nM PMID[488694]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 22750.97 nM PMID[488694]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 7638.36 nM PMID[488694]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 13091.82 nM PMID[488694]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 4073.8 nM PMID[488694]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 1682.67 nM PMID[488694]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 4017.91 nM PMID[488694]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 2944.42 nM PMID[488694]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 1828.1 nM PMID[488694]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 2971.67 nM PMID[488694]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 13551.89 nM PMID[488694]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 1573.98 nM PMID[488694]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 4325.14 nM PMID[488694]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 2137.96 nM PMID[488694]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 4064.43 nM PMID[488694]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 3572.73 nM PMID[488694]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 34673.69 nM PMID[488694]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 12161.86 nM PMID[488694]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 7979.95 nM PMID[488694]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 3388.44 nM PMID[488694]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 2624.22 nM PMID[488694]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 3732.5 nM PMID[488694]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 3435.58 nM PMID[488694]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 3572.73 nM PMID[488694]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 3280.95 nM PMID[488694]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 13458.6 nM PMID[488694]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 17906.06 nM PMID[488694]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 3357.38 nM PMID[488694]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 6067.36 nM PMID[488694]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 2710.19 nM PMID[488694]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 3265.88 nM PMID[488694]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 11939.88 nM PMID[488694]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 2924.15 nM PMID[488694]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 3630.78 nM PMID[488694]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 1807.17 nM PMID[488694]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 2576.32 nM PMID[488694]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 1798.87 nM PMID[488694]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 2917.43 nM PMID[488694]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 2312.06 nM PMID[488694]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 2344.23 nM PMID[488694]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 2523.48 nM PMID[488694]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 3706.81 nM PMID[488694]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 2909.3 nM PMID[488693]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 3662.6 nM PMID[488693]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 16833.6 nM PMID[488693]
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 28183.8 nM PMID[488693]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 5011.9 nM PMID[488693]
NPT1043 Individual Protein Glycoprotein hormones alpha chain Homo sapiens Potency n.a. 11220.2 nM PMID[488693]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5804.8 nM PMID[488693]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5173.5 nM PMID[488693]
NPT2 Others Unspecified Potency n.a. 5623.4 nM PMID[488693]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[488693]
NPT2 Others Unspecified Potency n.a. 20596.2 nM PMID[488693]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 18356.4 nM PMID[488693]
NPT2 Others Unspecified Potency n.a. 14125.4 nM PMID[488693]
NPT19 Organism Escherichia coli Escherichia coli Inhibition = -7.05 % PMID[488695]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae Inhibition = 15.67 % PMID[488695]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition = -12.57 % PMID[488695]
NPT20 Organism Candida albicans Candida albicans Inhibition = 3.39 % PMID[488695]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans Inhibition = 2.22 % PMID[488695]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii Inhibition = 9.98 % PMID[488695]
NPT2922 Organism Staphylococcus aureus subsp. aureus Staphylococcus aureus subsp. aureus Inhibition = -0.72 % PMID[488695]

☑ 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 NPC315059 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
0.7255 Intermediate Similarity NPC241911
0.7238 Intermediate Similarity NPC13171
0.7238 Intermediate Similarity NPC195510
0.7048 Intermediate Similarity NPC255677
0.7048 Intermediate Similarity NPC22149
0.7048 Intermediate Similarity NPC306344
0.6981 Remote Similarity NPC28304
0.6981 Remote Similarity NPC298255
0.6961 Remote Similarity NPC61201
0.6944 Remote Similarity NPC86095
0.6916 Remote Similarity NPC250545
0.6852 Remote Similarity NPC197541
0.6852 Remote Similarity NPC118761
0.6852 Remote Similarity NPC267869
0.6852 Remote Similarity NPC284929
0.6852 Remote Similarity NPC234304
0.6837 Remote Similarity NPC220167
0.6837 Remote Similarity NPC136699
0.6818 Remote Similarity NPC254538
0.6818 Remote Similarity NPC474285
0.6759 Remote Similarity NPC261117
0.6759 Remote Similarity NPC310804
0.6759 Remote Similarity NPC222062
0.6667 Remote Similarity NPC101051
0.6667 Remote Similarity NPC170204
0.6602 Remote Similarity NPC307699
0.6602 Remote Similarity NPC117596
0.6602 Remote Similarity NPC6414
0.6602 Remote Similarity NPC303451
0.6566 Remote Similarity NPC211455
0.6566 Remote Similarity NPC188717
0.6538 Remote Similarity NPC472125
0.6538 Remote Similarity NPC472126
0.6538 Remote Similarity NPC472124
0.6514 Remote Similarity NPC20673
0.6481 Remote Similarity NPC151093
0.6476 Remote Similarity NPC280390
0.6471 Remote Similarity NPC142583
0.6455 Remote Similarity NPC471599
0.6422 Remote Similarity NPC244878
0.6408 Remote Similarity NPC137368
0.6404 Remote Similarity NPC133625
0.6364 Remote Similarity NPC4637
0.6364 Remote Similarity NPC98859
0.6364 Remote Similarity NPC219038
0.6355 Remote Similarity NPC469543
0.6346 Remote Similarity NPC478110
0.6337 Remote Similarity NPC32676
0.6296 Remote Similarity NPC161293
0.6275 Remote Similarity NPC477746
0.6275 Remote Similarity NPC477747
0.6273 Remote Similarity NPC324667
0.6239 Remote Similarity NPC472290
0.6226 Remote Similarity NPC472197
0.6226 Remote Similarity NPC472199
0.6226 Remote Similarity NPC473150
0.6226 Remote Similarity NPC294643
0.6226 Remote Similarity NPC274274
0.6226 Remote Similarity NPC9447
0.6214 Remote Similarity NPC278283
0.619 Remote Similarity NPC93190
0.619 Remote Similarity NPC50464
0.6176 Remote Similarity NPC475035
0.6168 Remote Similarity NPC320552
0.6132 Remote Similarity NPC65665
0.6132 Remote Similarity NPC231710
0.6132 Remote Similarity NPC470573
0.6132 Remote Similarity NPC216826
0.6132 Remote Similarity NPC120021
0.6132 Remote Similarity NPC327253
0.6132 Remote Similarity NPC270908
0.6117 Remote Similarity NPC471156
0.6111 Remote Similarity NPC475927
0.6111 Remote Similarity NPC472198
0.6111 Remote Similarity NPC475832
0.6095 Remote Similarity NPC473151
0.6095 Remote Similarity NPC150063
0.6095 Remote Similarity NPC119740
0.6091 Remote Similarity NPC474194
0.6075 Remote Similarity NPC477749
0.6068 Remote Similarity NPC472508
0.6055 Remote Similarity NPC241407
0.6055 Remote Similarity NPC291709
0.6053 Remote Similarity NPC307846
0.6053 Remote Similarity NPC474917
0.6053 Remote Similarity NPC305157
0.6038 Remote Similarity NPC477748
0.6036 Remote Similarity NPC473307
0.6034 Remote Similarity NPC472507
0.6034 Remote Similarity NPC475960
0.6019 Remote Similarity NPC266718
0.6017 Remote Similarity NPC126897
0.6017 Remote Similarity NPC297945
0.6 Remote Similarity NPC54731
0.6 Remote Similarity NPC74139
0.6 Remote Similarity NPC475037
0.6 Remote Similarity NPC45409
0.6 Remote Similarity NPC127235
0.6 Remote Similarity NPC321728
0.6 Remote Similarity NPC256230
0.6 Remote Similarity NPC306041
0.5983 Remote Similarity NPC313668
0.5983 Remote Similarity NPC315836
0.5982 Remote Similarity NPC473146
0.5981 Remote Similarity NPC202886
0.5981 Remote Similarity NPC477866
0.5981 Remote Similarity NPC477865
0.5981 Remote Similarity NPC214844
0.5968 Remote Similarity NPC469515
0.5963 Remote Similarity NPC25701
0.5963 Remote Similarity NPC2003
0.5962 Remote Similarity NPC470658
0.5952 Remote Similarity NPC469494
0.5946 Remote Similarity NPC476612
0.5946 Remote Similarity NPC20066
0.5946 Remote Similarity NPC153559
0.5946 Remote Similarity NPC476613
0.5935 Remote Similarity NPC314268
0.5935 Remote Similarity NPC67917
0.5935 Remote Similarity NPC313802
0.5935 Remote Similarity NPC477515
0.5929 Remote Similarity NPC287539
0.5929 Remote Similarity NPC476611
0.5929 Remote Similarity NPC154127
0.5929 Remote Similarity NPC3488
0.5905 Remote Similarity NPC149018
0.5905 Remote Similarity NPC478112
0.5905 Remote Similarity NPC171484
0.5902 Remote Similarity NPC23046
0.59 Remote Similarity NPC133377
0.5897 Remote Similarity NPC327106
0.5893 Remote Similarity NPC313440
0.5893 Remote Similarity NPC81483
0.5893 Remote Similarity NPC169468
0.5893 Remote Similarity NPC90819
0.5893 Remote Similarity NPC300584
0.5893 Remote Similarity NPC61630
0.5893 Remote Similarity NPC307517
0.5893 Remote Similarity NPC281608
0.5893 Remote Similarity NPC475284
0.5893 Remote Similarity NPC124181
0.5882 Remote Similarity NPC280367
0.5878 Remote Similarity NPC314361
0.5872 Remote Similarity NPC472195
0.5872 Remote Similarity NPC320089
0.5872 Remote Similarity NPC238090
0.5872 Remote Similarity NPC472196
0.5868 Remote Similarity NPC472274
0.5865 Remote Similarity NPC98276
0.5865 Remote Similarity NPC259296
0.5865 Remote Similarity NPC161670
0.5862 Remote Similarity NPC472749
0.5862 Remote Similarity NPC472751
0.5859 Remote Similarity NPC229655
0.5859 Remote Similarity NPC326661
0.5856 Remote Similarity NPC180722
0.5856 Remote Similarity NPC195645
0.5856 Remote Similarity NPC469528
0.5856 Remote Similarity NPC165332
0.5856 Remote Similarity NPC469369
0.5847 Remote Similarity NPC24389
0.5842 Remote Similarity NPC179933
0.5842 Remote Similarity NPC475210
0.5841 Remote Similarity NPC476211
0.5841 Remote Similarity NPC476320
0.584 Remote Similarity NPC170880
0.5833 Remote Similarity NPC174836
0.5833 Remote Similarity NPC274075
0.5826 Remote Similarity NPC472747
0.5826 Remote Similarity NPC197736
0.5826 Remote Similarity NPC472750
0.5826 Remote Similarity NPC475928
0.5826 Remote Similarity NPC37240
0.582 Remote Similarity NPC30196
0.5818 Remote Similarity NPC159698
0.5818 Remote Similarity NPC294293
0.5814 Remote Similarity NPC163783
0.5812 Remote Similarity NPC80338
0.5812 Remote Similarity NPC197813
0.5812 Remote Similarity NPC148270
0.581 Remote Similarity NPC475034
0.581 Remote Similarity NPC471494
0.581 Remote Similarity NPC470124
0.58 Remote Similarity NPC110813
0.58 Remote Similarity NPC474278
0.5798 Remote Similarity NPC46407
0.5789 Remote Similarity NPC216911
0.5789 Remote Similarity NPC198992
0.5789 Remote Similarity NPC27474
0.5789 Remote Similarity NPC476230
0.578 Remote Similarity NPC208839
0.5776 Remote Similarity NPC469869
0.5776 Remote Similarity NPC472748
0.5776 Remote Similarity NPC258532
0.5772 Remote Similarity NPC6531
0.5769 Remote Similarity NPC44261
0.5763 Remote Similarity NPC110701
0.5755 Remote Similarity NPC311163
0.5752 Remote Similarity NPC203627
0.5752 Remote Similarity NPC40182

  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 NPC315059 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
0.6017 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5859 Remote Similarity NPD8074 Phase 3
0.5856 Remote Similarity NPD7839 Suspended
0.584 Remote Similarity NPD8513 Phase 3
0.5826 Remote Similarity NPD1407 Approved
0.5769 Remote Similarity NPD6110 Phase 1
0.5755 Remote Similarity NPD4249 Approved
0.5752 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5748 Remote Similarity NPD7830 Approved
0.5748 Remote Similarity NPD7829 Approved
0.5714 Remote Similarity NPD8515 Approved
0.5714 Remote Similarity NPD8517 Approved
0.5714 Remote Similarity NPD8444 Approved
0.5714 Remote Similarity NPD8516 Approved
0.5703 Remote Similarity NPD8299 Approved
0.5703 Remote Similarity NPD8340 Approved
0.5703 Remote Similarity NPD8341 Approved
0.5703 Remote Similarity NPD8342 Approved
0.5701 Remote Similarity NPD4251 Approved
0.5701 Remote Similarity NPD4250 Approved
0.563 Remote Similarity NPD6686 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