Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC22897

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 6683.44 nM PMID[550512]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 5023.43 nM PMID[550512]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 17947.34 nM PMID[550512]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 7128.53 nM PMID[550512]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 10990.06 nM PMID[550512]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 10423.17 nM PMID[550512]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 2884.03 nM PMID[550512]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 1563.15 nM PMID[550512]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 5834.45 nM PMID[550512]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 7780.37 nM PMID[550512]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 15488.17 nM PMID[550512]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 5482.77 nM PMID[550512]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 3499.45 nM PMID[550512]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 1819.7 nM PMID[550512]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 17298.16 nM PMID[550512]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 2344.23 nM PMID[550512]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 5915.62 nM PMID[550512]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 8298.51 nM PMID[550512]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 8279.42 nM PMID[550512]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 24043.63 nM PMID[550512]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 10115.79 nM PMID[550512]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 2027.68 nM PMID[550512]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 10023.05 nM PMID[550512]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 9484.18 nM PMID[550512]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 3411.93 nM PMID[550512]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 2779.71 nM PMID[550512]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 11455.13 nM PMID[550512]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 3176.87 nM PMID[550512]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 9120.11 nM PMID[550512]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 2864.18 nM PMID[550512]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 5701.64 nM PMID[550512]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 4645.15 nM PMID[550512]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 4064.43 nM PMID[550512]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 5432.5 nM PMID[550512]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 5861.38 nM PMID[550512]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 4246.2 nM PMID[550512]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 4197.59 nM PMID[550512]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 3162.28 nM PMID[550512]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 5382.7 nM PMID[550512]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 4886.52 nM PMID[550512]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 17100.15 nM PMID[550512]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 7925.01 nM PMID[550512]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 4549.88 nM PMID[550512]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 10814.34 nM PMID[550512]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 10471.29 nM PMID[550512]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 5345.64 nM PMID[550512]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 7328.25 nM PMID[550512]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 2546.83 nM PMID[550512]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 5272.3 nM PMID[550512]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 10399.2 nM PMID[550512]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 7709.03 nM PMID[550512]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 3097.42 nM PMID[550512]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 4742.42 nM PMID[550512]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 12133.89 nM PMID[550512]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 4130.48 nM PMID[550512]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 4027.17 nM PMID[550512]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 7261.06 nM PMID[550512]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 3531.83 nM PMID[550512]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 2333.46 nM PMID[550512]

☑ 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 NPC22897 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 NPC159650
0.8814 High Similarity NPC26223
0.873 High Similarity NPC475760
0.8387 Intermediate Similarity NPC148233
0.8387 Intermediate Similarity NPC25747
0.8387 Intermediate Similarity NPC308457
0.8364 Intermediate Similarity NPC275316
0.8333 Intermediate Similarity NPC475762
0.8254 Intermediate Similarity NPC96414
0.8254 Intermediate Similarity NPC182794
0.8209 Intermediate Similarity NPC327383
0.8209 Intermediate Similarity NPC185186
0.8136 Intermediate Similarity NPC86948
0.8125 Intermediate Similarity NPC124586
0.8125 Intermediate Similarity NPC201356
0.8095 Intermediate Similarity NPC477457
0.8095 Intermediate Similarity NPC477456
0.8033 Intermediate Similarity NPC474267
0.803 Intermediate Similarity NPC151481
0.7971 Intermediate Similarity NPC285840
0.7971 Intermediate Similarity NPC327041
0.7937 Intermediate Similarity NPC179087
0.7937 Intermediate Similarity NPC210303
0.7937 Intermediate Similarity NPC44343
0.7879 Intermediate Similarity NPC218477
0.7879 Intermediate Similarity NPC474823
0.7846 Intermediate Similarity NPC248125
0.7778 Intermediate Similarity NPC26810
0.7761 Intermediate Similarity NPC475004
0.7746 Intermediate Similarity NPC474026
0.7746 Intermediate Similarity NPC475711
0.7742 Intermediate Similarity NPC286189
0.7692 Intermediate Similarity NPC19769
0.7681 Intermediate Similarity NPC329890
0.7681 Intermediate Similarity NPC329914
0.7656 Intermediate Similarity NPC474774
0.7656 Intermediate Similarity NPC217940
0.7647 Intermediate Similarity NPC476012
0.7647 Intermediate Similarity NPC476037
0.7647 Intermediate Similarity NPC469660
0.7639 Intermediate Similarity NPC248775
0.7576 Intermediate Similarity NPC146811
0.7576 Intermediate Similarity NPC284447
0.7544 Intermediate Similarity NPC207815
0.7541 Intermediate Similarity NPC245002
0.7534 Intermediate Similarity NPC470148
0.7534 Intermediate Similarity NPC180725
0.7534 Intermediate Similarity NPC473947
0.7534 Intermediate Similarity NPC470149
0.7534 Intermediate Similarity NPC139712
0.75 Intermediate Similarity NPC151648
0.75 Intermediate Similarity NPC137538
0.7465 Intermediate Similarity NPC260396
0.7463 Intermediate Similarity NPC225272
0.7463 Intermediate Similarity NPC472266
0.7463 Intermediate Similarity NPC203335
0.7463 Intermediate Similarity NPC122627
0.746 Intermediate Similarity NPC478095
0.746 Intermediate Similarity NPC302564
0.7432 Intermediate Similarity NPC133226
0.7432 Intermediate Similarity NPC470147
0.7429 Intermediate Similarity NPC474705
0.7419 Intermediate Similarity NPC471279
0.7419 Intermediate Similarity NPC471277
0.7414 Intermediate Similarity NPC15789
0.7414 Intermediate Similarity NPC236338
0.7377 Intermediate Similarity NPC52264
0.7361 Intermediate Similarity NPC188860
0.7353 Intermediate Similarity NPC238223
0.7353 Intermediate Similarity NPC276290
0.7353 Intermediate Similarity NPC470256
0.7344 Intermediate Similarity NPC229252
0.7344 Intermediate Similarity NPC429928
0.7344 Intermediate Similarity NPC143857
0.7344 Intermediate Similarity NPC299730
0.7344 Intermediate Similarity NPC79756
0.7344 Intermediate Similarity NPC19241
0.7313 Intermediate Similarity NPC276299
0.7302 Intermediate Similarity NPC478096
0.7286 Intermediate Similarity NPC84038
0.7286 Intermediate Similarity NPC186531
0.726 Intermediate Similarity NPC233071
0.726 Intermediate Similarity NPC187568
0.726 Intermediate Similarity NPC41780
0.7258 Intermediate Similarity NPC324224
0.7258 Intermediate Similarity NPC472808
0.7246 Intermediate Similarity NPC475982
0.7231 Intermediate Similarity NPC66460
0.7231 Intermediate Similarity NPC325929
0.7231 Intermediate Similarity NPC15193
0.7231 Intermediate Similarity NPC271282
0.7213 Intermediate Similarity NPC159535
0.7213 Intermediate Similarity NPC151761
0.7213 Intermediate Similarity NPC269615
0.7213 Intermediate Similarity NPC478120
0.7206 Intermediate Similarity NPC194871
0.7206 Intermediate Similarity NPC132286
0.7188 Intermediate Similarity NPC97570
0.7188 Intermediate Similarity NPC222852
0.7183 Intermediate Similarity NPC222244
0.7183 Intermediate Similarity NPC16349
0.7167 Intermediate Similarity NPC106531
0.7164 Intermediate Similarity NPC471556
0.7164 Intermediate Similarity NPC273600
0.7164 Intermediate Similarity NPC133904
0.7162 Intermediate Similarity NPC184737
0.7162 Intermediate Similarity NPC182292
0.7143 Intermediate Similarity NPC212730
0.7143 Intermediate Similarity NPC265551
0.7121 Intermediate Similarity NPC29697
0.7121 Intermediate Similarity NPC473737
0.7101 Intermediate Similarity NPC63873
0.7101 Intermediate Similarity NPC310210
0.7097 Intermediate Similarity NPC478117
0.7097 Intermediate Similarity NPC474913
0.7097 Intermediate Similarity NPC317899
0.7091 Intermediate Similarity NPC57923
0.7083 Intermediate Similarity NPC476355
0.7077 Intermediate Similarity NPC471278
0.7067 Intermediate Similarity NPC1180
0.7059 Intermediate Similarity NPC475675
0.7059 Intermediate Similarity NPC475555
0.7059 Intermediate Similarity NPC37382
0.7051 Intermediate Similarity NPC474251
0.7042 Intermediate Similarity NPC293114
0.7042 Intermediate Similarity NPC316185
0.7042 Intermediate Similarity NPC163003
0.7031 Intermediate Similarity NPC474084
0.7027 Intermediate Similarity NPC315394
0.7027 Intermediate Similarity NPC471225
0.7018 Intermediate Similarity NPC270706
0.7018 Intermediate Similarity NPC26600
0.7018 Intermediate Similarity NPC47946
0.7015 Intermediate Similarity NPC470808
0.7 Intermediate Similarity NPC101622
0.7 Intermediate Similarity NPC265574
0.6986 Remote Similarity NPC329826
0.6986 Remote Similarity NPC469414
0.697 Remote Similarity NPC320305
0.697 Remote Similarity NPC113293
0.697 Remote Similarity NPC328776
0.6957 Remote Similarity NPC21998
0.6949 Remote Similarity NPC163345
0.6949 Remote Similarity NPC135698
0.6944 Remote Similarity NPC269206
0.6944 Remote Similarity NPC295633
0.6944 Remote Similarity NPC284006
0.6944 Remote Similarity NPC58956
0.6923 Remote Similarity NPC16488
0.6923 Remote Similarity NPC44261
0.6923 Remote Similarity NPC133600
0.6912 Remote Similarity NPC470688
0.6912 Remote Similarity NPC282760
0.6912 Remote Similarity NPC471566
0.6912 Remote Similarity NPC471565
0.6901 Remote Similarity NPC202011
0.6901 Remote Similarity NPC4299
0.6901 Remote Similarity NPC316029
0.6901 Remote Similarity NPC315285
0.6901 Remote Similarity NPC323677
0.6901 Remote Similarity NPC477429
0.6897 Remote Similarity NPC128280
0.6897 Remote Similarity NPC197467
0.6892 Remote Similarity NPC235906
0.6892 Remote Similarity NPC123360
0.6883 Remote Similarity NPC469469
0.6883 Remote Similarity NPC184208
0.6883 Remote Similarity NPC8538
0.6883 Remote Similarity NPC297440
0.6883 Remote Similarity NPC315731
0.6875 Remote Similarity NPC129150
0.6875 Remote Similarity NPC294938
0.6875 Remote Similarity NPC44542
0.6866 Remote Similarity NPC474658
0.6866 Remote Similarity NPC2328
0.6857 Remote Similarity NPC477117
0.6857 Remote Similarity NPC313444
0.6849 Remote Similarity NPC15499
0.6849 Remote Similarity NPC107654
0.6849 Remote Similarity NPC117746
0.6849 Remote Similarity NPC477204
0.6849 Remote Similarity NPC259599
0.6849 Remote Similarity NPC294434
0.6849 Remote Similarity NPC315843
0.6849 Remote Similarity NPC474758
0.6849 Remote Similarity NPC140287
0.6842 Remote Similarity NPC473980
0.6842 Remote Similarity NPC55304
0.6842 Remote Similarity NPC472965
0.6842 Remote Similarity NPC226226
0.6842 Remote Similarity NPC63649
0.6842 Remote Similarity NPC264227
0.6842 Remote Similarity NPC473981
0.6825 Remote Similarity NPC10316
0.6825 Remote Similarity NPC173157
0.6825 Remote Similarity NPC28779
0.6825 Remote Similarity NPC223677
0.6825 Remote Similarity NPC128061
0.6825 Remote Similarity NPC200845
0.6818 Remote Similarity NPC309408

  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 NPC22897 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 NPD2685 Clinical (unspecified phase)
0.6721 Remote Similarity NPD6927 Phase 3
0.6582 Remote Similarity NPD5209 Approved
0.6567 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5325 Clinical (unspecified phase)
0.65 Remote Similarity NPD5343 Approved
0.642 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6341 Remote Similarity NPD1694 Approved
0.6316 Remote Similarity NPD8039 Approved
0.6271 Remote Similarity NPD6096 Approved
0.6271 Remote Similarity NPD6097 Approved
0.619 Remote Similarity NPD29 Approved
0.619 Remote Similarity NPD28 Approved
0.6173 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6167 Remote Similarity NPD3174 Discontinued
0.6163 Remote Similarity NPD7838 Discovery
0.6154 Remote Similarity NPD4756 Discovery
0.6111 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6056 Remote Similarity NPD3197 Phase 1
0.6029 Remote Similarity NPD6109 Phase 1
0.6027 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6 Remote Similarity NPD3172 Approved
0.5977 Remote Similarity NPD5785 Approved
0.5977 Remote Similarity NPD46 Approved
0.5977 Remote Similarity NPD6698 Approved
0.5952 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5926 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3194 Approved
0.5909 Remote Similarity NPD3196 Approved
0.5909 Remote Similarity NPD4266 Approved
0.5909 Remote Similarity NPD3195 Phase 2
0.5893 Remote Similarity NPD9115 Approved
0.5873 Remote Similarity NPD3173 Approved
0.5873 Remote Similarity NPD4220 Pre-registration
0.587 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5814 Remote Similarity NPD1282 Approved
0.5806 Remote Similarity NPD6648 Approved
0.5797 Remote Similarity NPD585 Clinical (unspecified phase)
0.5775 Remote Similarity NPD4191 Approved
0.5775 Remote Similarity NPD4194 Approved
0.5775 Remote Similarity NPD4192 Approved
0.5775 Remote Similarity NPD4193 Approved
0.5765 Remote Similarity NPD5363 Approved
0.5745 Remote Similarity NPD5344 Discontinued
0.5714 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7154 Phase 3
0.5699 Remote Similarity NPD4225 Approved
0.5696 Remote Similarity NPD1452 Discontinued
0.5682 Remote Similarity NPD1695 Approved
0.5679 Remote Similarity NPD4271 Approved
0.5679 Remote Similarity NPD4268 Approved
0.5667 Remote Similarity NPD9091 Suspended
0.5667 Remote Similarity NPD9297 Discontinued
0.5645 Remote Similarity NPD39 Approved
0.5645 Remote Similarity NPD4222 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