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: NPC966

*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
NPT191 Organism Hepatitis C virus Hepatitis C virus Inhibition = 20.0 % PMID[453308]

☑ 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 NPC966 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 NPC324341
1.0 High Similarity NPC288833
1.0 High Similarity NPC155120
1.0 High Similarity NPC228784
1.0 High Similarity NPC282616
0.9882 High Similarity NPC86372
0.9882 High Similarity NPC172361
0.977 High Similarity NPC222047
0.9767 High Similarity NPC471588
0.9767 High Similarity NPC6255
0.9765 High Similarity NPC225585
0.9765 High Similarity NPC59263
0.9765 High Similarity NPC130520
0.9765 High Similarity NPC121798
0.9765 High Similarity NPC234346
0.9765 High Similarity NPC263393
0.9765 High Similarity NPC61543
0.9765 High Similarity NPC270768
0.9765 High Similarity NPC293048
0.9765 High Similarity NPC127689
0.9659 High Similarity NPC148523
0.9655 High Similarity NPC298554
0.9651 High Similarity NPC111110
0.9651 High Similarity NPC470589
0.9651 High Similarity NPC130278
0.9651 High Similarity NPC126369
0.9647 High Similarity NPC182797
0.9647 High Similarity NPC52169
0.9551 High Similarity NPC132824
0.9551 High Similarity NPC98874
0.9551 High Similarity NPC201657
0.9545 High Similarity NPC474529
0.9545 High Similarity NPC78580
0.9545 High Similarity NPC23621
0.9545 High Similarity NPC209868
0.9545 High Similarity NPC184006
0.9535 High Similarity NPC274330
0.9535 High Similarity NPC143232
0.9535 High Similarity NPC290972
0.9535 High Similarity NPC25906
0.9535 High Similarity NPC198664
0.9535 High Similarity NPC64872
0.9529 High Similarity NPC130577
0.9529 High Similarity NPC98442
0.9529 High Similarity NPC293564
0.9529 High Similarity NPC88716
0.9529 High Similarity NPC142415
0.9529 High Similarity NPC68160
0.9529 High Similarity NPC307426
0.9529 High Similarity NPC171203
0.9529 High Similarity NPC51700
0.9529 High Similarity NPC242468
0.9529 High Similarity NPC18064
0.9529 High Similarity NPC102683
0.9444 High Similarity NPC261935
0.9444 High Similarity NPC106112
0.9438 High Similarity NPC195715
0.9438 High Similarity NPC23241
0.9432 High Similarity NPC229281
0.9432 High Similarity NPC86368
0.9425 High Similarity NPC120968
0.9425 High Similarity NPC227467
0.9425 High Similarity NPC210037
0.9425 High Similarity NPC477872
0.9425 High Similarity NPC7260
0.9425 High Similarity NPC273621
0.9425 High Similarity NPC18872
0.9425 High Similarity NPC290614
0.9425 High Similarity NPC291028
0.9419 High Similarity NPC246708
0.9419 High Similarity NPC470629
0.9419 High Similarity NPC17733
0.9419 High Similarity NPC40552
0.9419 High Similarity NPC474512
0.9419 High Similarity NPC181225
0.9419 High Similarity NPC290690
0.9419 High Similarity NPC473242
0.9412 High Similarity NPC72638
0.9341 High Similarity NPC164349
0.9341 High Similarity NPC174663
0.9341 High Similarity NPC111214
0.9341 High Similarity NPC29765
0.9341 High Similarity NPC271614
0.9326 High Similarity NPC114159
0.9326 High Similarity NPC282395
0.9326 High Similarity NPC191412
0.9326 High Similarity NPC231063
0.9326 High Similarity NPC263548
0.9326 High Similarity NPC159365
0.9326 High Similarity NPC299996
0.9326 High Similarity NPC6818
0.9326 High Similarity NPC145667
0.9326 High Similarity NPC32407
0.9326 High Similarity NPC20235
0.9326 High Similarity NPC88116
0.9318 High Similarity NPC65120
0.9318 High Similarity NPC235884
0.9318 High Similarity NPC472149
0.9318 High Similarity NPC105189
0.9318 High Similarity NPC25299
0.9318 High Similarity NPC52021
0.9318 High Similarity NPC84319
0.9318 High Similarity NPC145067
0.9318 High Similarity NPC158030
0.9318 High Similarity NPC187722
0.9318 High Similarity NPC233455
0.9318 High Similarity NPC4036
0.9318 High Similarity NPC474525
0.9318 High Similarity NPC71074
0.9318 High Similarity NPC300351
0.9318 High Similarity NPC306541
0.9318 High Similarity NPC475708
0.931 High Similarity NPC474972
0.931 High Similarity NPC161751
0.931 High Similarity NPC95246
0.931 High Similarity NPC470588
0.9302 High Similarity NPC173089
0.9302 High Similarity NPC158141
0.9239 High Similarity NPC35239
0.9231 High Similarity NPC187933
0.9231 High Similarity NPC26413
0.9213 High Similarity NPC214756
0.9213 High Similarity NPC158059
0.9213 High Similarity NPC275809
0.9213 High Similarity NPC74855
0.9213 High Similarity NPC307335
0.9213 High Similarity NPC136313
0.9213 High Similarity NPC118519
0.9213 High Similarity NPC202728
0.9213 High Similarity NPC272075
0.9213 High Similarity NPC118490
0.9213 High Similarity NPC295643
0.9205 High Similarity NPC46441
0.9205 High Similarity NPC474728
0.9205 High Similarity NPC193750
0.9205 High Similarity NPC49320
0.9205 High Similarity NPC113989
0.9205 High Similarity NPC120840
0.9195 High Similarity NPC474511
0.9195 High Similarity NPC1753
0.9186 High Similarity NPC213412
0.913 High Similarity NPC188833
0.9121 High Similarity NPC116457
0.9121 High Similarity NPC307282
0.9121 High Similarity NPC173744
0.9121 High Similarity NPC476327
0.9121 High Similarity NPC305464
0.9121 High Similarity NPC25848
0.9121 High Similarity NPC19376
0.9121 High Similarity NPC204961
0.9121 High Similarity NPC476318
0.9121 High Similarity NPC73004
0.9121 High Similarity NPC167193
0.9121 High Similarity NPC472806
0.9111 High Similarity NPC91010
0.9111 High Similarity NPC80365
0.9111 High Similarity NPC148964
0.9101 High Similarity NPC77099
0.9101 High Similarity NPC38754
0.9101 High Similarity NPC285184
0.9101 High Similarity NPC60755
0.9101 High Similarity NPC470590
0.9091 High Similarity NPC30522
0.9091 High Similarity NPC474686
0.9091 High Similarity NPC69627
0.908 High Similarity NPC71507
0.907 High Similarity NPC133954
0.9022 High Similarity NPC89225
0.9022 High Similarity NPC476878
0.9022 High Similarity NPC21728
0.9022 High Similarity NPC9613
0.9022 High Similarity NPC476879
0.9022 High Similarity NPC247139
0.9011 High Similarity NPC96916
0.9011 High Similarity NPC32118
0.9011 High Similarity NPC474727
0.9011 High Similarity NPC473240
0.9011 High Similarity NPC198245
0.9011 High Similarity NPC139570
0.9011 High Similarity NPC83693
0.9 High Similarity NPC49776
0.9 High Similarity NPC474806
0.9 High Similarity NPC474436
0.9 High Similarity NPC63118
0.9 High Similarity NPC133579
0.8966 High Similarity NPC73038
0.8966 High Similarity NPC475862
0.8966 High Similarity NPC235341
0.8966 High Similarity NPC477579
0.8966 High Similarity NPC74363
0.8966 High Similarity NPC95594
0.8953 High Similarity NPC171789
0.8913 High Similarity NPC158371
0.8913 High Similarity NPC259733
0.8913 High Similarity NPC327179
0.8913 High Similarity NPC62516
0.8913 High Similarity NPC230151
0.8913 High Similarity NPC157113
0.8913 High Similarity NPC207922
0.8901 High Similarity NPC60692

  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 NPC966 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
0.9318 High Similarity NPD7515 Phase 2
0.8901 High Similarity NPD7748 Approved
0.8617 High Similarity NPD7902 Approved
0.8427 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8372 Intermediate Similarity NPD7645 Phase 2
0.8298 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8298 Intermediate Similarity NPD7900 Approved
0.7935 Intermediate Similarity NPD3618 Phase 1
0.7912 Intermediate Similarity NPD4786 Approved
0.7895 Intermediate Similarity NPD8034 Phase 2
0.7895 Intermediate Similarity NPD6411 Approved
0.7895 Intermediate Similarity NPD8035 Phase 2
0.7889 Intermediate Similarity NPD3667 Approved
0.7872 Intermediate Similarity NPD5328 Approved
0.7812 Intermediate Similarity NPD6399 Phase 3
0.7708 Intermediate Similarity NPD6079 Approved
0.7684 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD6101 Approved
0.7684 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD7128 Approved
0.767 Intermediate Similarity NPD5739 Approved
0.767 Intermediate Similarity NPD6675 Approved
0.767 Intermediate Similarity NPD6402 Approved
0.76 Intermediate Similarity NPD7638 Approved
0.7579 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD3666 Approved
0.7527 Intermediate Similarity NPD3665 Phase 1
0.7527 Intermediate Similarity NPD3133 Approved
0.7525 Intermediate Similarity NPD7640 Approved
0.7525 Intermediate Similarity NPD7639 Approved
0.7524 Intermediate Similarity NPD6899 Approved
0.7524 Intermediate Similarity NPD6881 Approved
0.7524 Intermediate Similarity NPD7320 Approved
0.7522 Intermediate Similarity NPD8328 Phase 3
0.75 Intermediate Similarity NPD6083 Phase 2
0.75 Intermediate Similarity NPD6084 Phase 2
0.75 Intermediate Similarity NPD4755 Approved
0.7473 Intermediate Similarity NPD7525 Registered
0.7455 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD7115 Discovery
0.7453 Intermediate Similarity NPD6373 Approved
0.7453 Intermediate Similarity NPD6372 Approved
0.7449 Intermediate Similarity NPD4202 Approved
0.7429 Intermediate Similarity NPD5697 Approved
0.7429 Intermediate Similarity NPD5701 Approved
0.7416 Intermediate Similarity NPD6117 Approved
0.74 Intermediate Similarity NPD5222 Approved
0.74 Intermediate Similarity NPD4697 Phase 3
0.74 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD5221 Approved
0.7383 Intermediate Similarity NPD7290 Approved
0.7383 Intermediate Similarity NPD6883 Approved
0.7383 Intermediate Similarity NPD7102 Approved
0.7368 Intermediate Similarity NPD6684 Approved
0.7368 Intermediate Similarity NPD7146 Approved
0.7368 Intermediate Similarity NPD7521 Approved
0.7368 Intermediate Similarity NPD7334 Approved
0.7368 Intermediate Similarity NPD5330 Approved
0.7368 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD6409 Approved
0.7353 Intermediate Similarity NPD5286 Approved
0.7353 Intermediate Similarity NPD5285 Approved
0.7353 Intermediate Similarity NPD4700 Approved
0.7353 Intermediate Similarity NPD4696 Approved
0.734 Intermediate Similarity NPD3668 Phase 3
0.7333 Intermediate Similarity NPD6116 Phase 1
0.7327 Intermediate Similarity NPD5173 Approved
0.732 Intermediate Similarity NPD4753 Phase 2
0.7315 Intermediate Similarity NPD6869 Approved
0.7315 Intermediate Similarity NPD6650 Approved
0.7315 Intermediate Similarity NPD8130 Phase 1
0.7315 Intermediate Similarity NPD6847 Approved
0.7315 Intermediate Similarity NPD6617 Approved
0.7315 Intermediate Similarity NPD6649 Approved
0.7292 Intermediate Similarity NPD3573 Approved
0.729 Intermediate Similarity NPD6014 Approved
0.729 Intermediate Similarity NPD6012 Approved
0.729 Intermediate Similarity NPD6013 Approved
0.729 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5779 Approved
0.7273 Intermediate Similarity NPD5778 Approved
0.7255 Intermediate Similarity NPD4225 Approved
0.7253 Intermediate Similarity NPD6115 Approved
0.7253 Intermediate Similarity NPD6118 Approved
0.7253 Intermediate Similarity NPD6114 Approved
0.7253 Intermediate Similarity NPD6697 Approved
0.7248 Intermediate Similarity NPD8297 Approved
0.7248 Intermediate Similarity NPD6882 Approved
0.7228 Intermediate Similarity NPD7614 Phase 1
0.7216 Intermediate Similarity NPD6903 Approved
0.7216 Intermediate Similarity NPD6672 Approved
0.7216 Intermediate Similarity NPD5737 Approved
0.7212 Intermediate Similarity NPD5224 Approved
0.7212 Intermediate Similarity NPD5225 Approved
0.7212 Intermediate Similarity NPD4633 Approved
0.7212 Intermediate Similarity NPD5226 Approved
0.7212 Intermediate Similarity NPD5211 Phase 2
0.7196 Intermediate Similarity NPD6011 Approved
0.7191 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5175 Approved
0.7143 Intermediate Similarity NPD5174 Approved
0.7129 Intermediate Similarity NPD5695 Phase 3
0.7115 Intermediate Similarity NPD5223 Approved
0.7111 Intermediate Similarity NPD7339 Approved
0.7111 Intermediate Similarity NPD6942 Approved
0.7097 Intermediate Similarity NPD4695 Discontinued
0.7087 Intermediate Similarity NPD5696 Approved
0.7075 Intermediate Similarity NPD5141 Approved
0.7064 Intermediate Similarity NPD4634 Approved
0.7033 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD5279 Phase 3
0.7009 Intermediate Similarity NPD4768 Approved
0.7009 Intermediate Similarity NPD4767 Approved
0.6981 Remote Similarity NPD4754 Approved
0.6975 Remote Similarity NPD7736 Approved
0.6961 Remote Similarity NPD4629 Approved
0.6961 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5210 Approved
0.6957 Remote Similarity NPD6319 Approved
0.6947 Remote Similarity NPD4223 Phase 3
0.6947 Remote Similarity NPD4221 Approved
0.6944 Remote Similarity NPD6412 Phase 2
0.6907 Remote Similarity NPD5329 Approved
0.6903 Remote Similarity NPD6274 Approved
0.6903 Remote Similarity NPD6868 Approved
0.6893 Remote Similarity NPD7732 Phase 3
0.6887 Remote Similarity NPD7632 Discontinued
0.6881 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6881 Remote Similarity NPD4729 Approved
0.6881 Remote Similarity NPD5128 Approved
0.6881 Remote Similarity NPD4730 Approved
0.6875 Remote Similarity NPD4632 Approved
0.6875 Remote Similarity NPD4788 Approved
0.687 Remote Similarity NPD7101 Approved
0.687 Remote Similarity NPD7100 Approved
0.6864 Remote Similarity NPD7492 Approved
0.6837 Remote Similarity NPD6098 Approved
0.6832 Remote Similarity NPD5281 Approved
0.6832 Remote Similarity NPD7637 Suspended
0.6832 Remote Similarity NPD5284 Approved
0.6818 Remote Similarity NPD4061 Clinical (unspecified phase)
0.681 Remote Similarity NPD6054 Approved
0.681 Remote Similarity NPD6059 Approved
0.6807 Remote Similarity NPD6616 Approved
0.6804 Remote Similarity NPD4197 Approved
0.68 Remote Similarity NPD6080 Approved
0.68 Remote Similarity NPD6673 Approved
0.68 Remote Similarity NPD6904 Approved
0.6783 Remote Similarity NPD6335 Approved
0.6778 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6778 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6777 Remote Similarity NPD7319 Approved
0.6771 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6757 Remote Similarity NPD5249 Phase 3
0.6757 Remote Similarity NPD5247 Approved
0.6757 Remote Similarity NPD5250 Approved
0.6757 Remote Similarity NPD5251 Approved
0.6757 Remote Similarity NPD5248 Approved
0.6752 Remote Similarity NPD6909 Approved
0.6752 Remote Similarity NPD6908 Approved
0.675 Remote Similarity NPD7078 Approved
0.675 Remote Similarity NPD8293 Discontinued
0.6742 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6742 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6727 Remote Similarity NPD5168 Approved
0.6727 Remote Similarity NPD6686 Approved
0.6726 Remote Similarity NPD8133 Approved
0.6702 Remote Similarity NPD3617 Approved
0.6702 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6008 Approved
0.6696 Remote Similarity NPD5217 Approved
0.6696 Remote Similarity NPD5216 Approved
0.6696 Remote Similarity NPD5215 Approved
0.6696 Remote Similarity NPD6317 Approved
0.6696 Remote Similarity NPD6009 Approved
0.6695 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD4690 Approved
0.6667 Remote Similarity NPD5205 Approved
0.6667 Remote Similarity NPD4688 Approved
0.6667 Remote Similarity NPD4138 Approved
0.6667 Remote Similarity NPD4623 Approved
0.6667 Remote Similarity NPD5369 Approved
0.6667 Remote Similarity NPD4519 Discontinued
0.6667 Remote Similarity NPD4689 Approved
0.6667 Remote Similarity NPD4693 Phase 3
0.6667 Remote Similarity NPD7507 Approved
0.6638 Remote Similarity NPD6314 Approved
0.6638 Remote Similarity NPD6313 Approved
0.661 Remote Similarity NPD6016 Approved
0.661 Remote Similarity NPD6015 Approved
0.6607 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6607 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6607 Remote Similarity NPD5169 Approved
0.6607 Remote Similarity NPD5135 Approved
0.6598 Remote Similarity NPD4270 Approved
0.6598 Remote Similarity NPD4269 Approved
0.6566 Remote Similarity NPD1694 Approved
0.6562 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6562 Remote Similarity NPD5368 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