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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Similar NPs/Drugs  

  Natural Product: NPC148231

*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
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 23708.3 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 29847 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 38890.5 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 61637.3 nM PubChem BioAssay data set
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Inhibition = -10.6 % PMID[531652]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 35481.3 nM PMID[531654]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 18105.6 nM PMID[531654]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29092.9 nM PMID[531655]
NPT2 Others Unspecified Potency n.a. 33488.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 18995.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17371.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 16785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10590.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21689.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 337.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 952.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21869.7 nM PubChem BioAssay data set
NPT27 Others Unspecified log Ks = 3.48 n.a. PMID[531653]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 93.83 % PMID[531657]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 114.66 % PMID[531657]
NPT2 Others Unspecified Ac50 n.a. 44.67 uM PMID[531658]
NPT2 Others Unspecified Ac50 n.a. 39.81 uM PMID[531658]
NPT2 Others Unspecified AC50 n.a. 44668.4 nM PMID[531658]
NPT2 Others Unspecified AC50 n.a. 39810.7 nM PMID[531658]
NPT713 Individual Protein Bile salt export pump Homo sapiens IC50 = 387900.0 nM PMID[531659]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -1.62 % PMID[531660]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 12.6 % PMID[531661]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.04 % PMID[531662]

☑ 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 NPC148231 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
0.7561 Intermediate Similarity NPC5324
0.7375 Intermediate Similarity NPC113670
0.7375 Intermediate Similarity NPC22627
0.7349 Intermediate Similarity NPC473206
0.7303 Intermediate Similarity NPC195713
0.7191 Intermediate Similarity NPC8981
0.7125 Intermediate Similarity NPC246588
0.7108 Intermediate Similarity NPC267443
0.7093 Intermediate Similarity NPC212463
0.7073 Intermediate Similarity NPC291066
0.7059 Intermediate Similarity NPC251490
0.7059 Intermediate Similarity NPC263385
0.6988 Remote Similarity NPC36440
0.6941 Remote Similarity NPC246822
0.6941 Remote Similarity NPC139416
0.6941 Remote Similarity NPC213570
0.6897 Remote Similarity NPC1901
0.6875 Remote Similarity NPC114327
0.6875 Remote Similarity NPC36357
0.686 Remote Similarity NPC72670
0.686 Remote Similarity NPC105991
0.6829 Remote Similarity NPC22786
0.6829 Remote Similarity NPC71009
0.6818 Remote Similarity NPC258492
0.6818 Remote Similarity NPC96835
0.6782 Remote Similarity NPC1008
0.6782 Remote Similarity NPC87099
0.6782 Remote Similarity NPC158028
0.6782 Remote Similarity NPC39799
0.6782 Remote Similarity NPC193578
0.6782 Remote Similarity NPC280135
0.6782 Remote Similarity NPC226999
0.6782 Remote Similarity NPC135433
0.6742 Remote Similarity NPC307195
0.6707 Remote Similarity NPC135924
0.6706 Remote Similarity NPC52330
0.6703 Remote Similarity NPC255345
0.6667 Remote Similarity NPC264470
0.6627 Remote Similarity NPC66517
0.6627 Remote Similarity NPC29680
0.6627 Remote Similarity NPC200745
0.6625 Remote Similarity NPC198841
0.6548 Remote Similarity NPC88566
0.6548 Remote Similarity NPC21211
0.6543 Remote Similarity NPC120441
0.6543 Remote Similarity NPC300345
0.6543 Remote Similarity NPC212114
0.6543 Remote Similarity NPC65873
0.6522 Remote Similarity NPC66270
0.6522 Remote Similarity NPC245896
0.6506 Remote Similarity NPC54368
0.6506 Remote Similarity NPC248705
0.6506 Remote Similarity NPC150196
0.6506 Remote Similarity NPC210849
0.6506 Remote Similarity NPC45255
0.6506 Remote Similarity NPC310758
0.6506 Remote Similarity NPC238023
0.65 Remote Similarity NPC149436
0.6484 Remote Similarity NPC302129
0.6471 Remote Similarity NPC32312
0.6471 Remote Similarity NPC155172
0.6471 Remote Similarity NPC198023
0.6437 Remote Similarity NPC22760
0.642 Remote Similarity NPC269586
0.6395 Remote Similarity NPC178527
0.6386 Remote Similarity NPC147062
0.6383 Remote Similarity NPC50063
0.6383 Remote Similarity NPC315216
0.6364 Remote Similarity NPC297358
0.6353 Remote Similarity NPC45756
0.6344 Remote Similarity NPC299367
0.6333 Remote Similarity NPC54269
0.6322 Remote Similarity NPC6107
0.6296 Remote Similarity NPC277704
0.6292 Remote Similarity NPC470795
0.6277 Remote Similarity NPC159661
0.6265 Remote Similarity NPC8235
0.6265 Remote Similarity NPC64270
0.6222 Remote Similarity NPC470796
0.6207 Remote Similarity NPC113837
0.6207 Remote Similarity NPC289915
0.619 Remote Similarity NPC169110
0.6154 Remote Similarity NPC244738
0.6095 Remote Similarity NPC175376
0.6064 Remote Similarity NPC9796
0.6064 Remote Similarity NPC249018
0.6064 Remote Similarity NPC3190
0.602 Remote Similarity NPC125549
0.602 Remote Similarity NPC472169
0.5977 Remote Similarity NPC50266
0.5963 Remote Similarity NPC173019
0.5963 Remote Similarity NPC24122
0.5963 Remote Similarity NPC472171
0.5952 Remote Similarity NPC469807
0.5938 Remote Similarity NPC272260
0.5909 Remote Similarity NPC472172
0.5889 Remote Similarity NPC181786
0.5876 Remote Similarity NPC184030
0.5876 Remote Similarity NPC164449
0.5876 Remote Similarity NPC95868
0.5859 Remote Similarity NPC307163
0.5825 Remote Similarity NPC2751
0.5825 Remote Similarity NPC113307
0.5824 Remote Similarity NPC200936
0.5816 Remote Similarity NPC471376
0.5816 Remote Similarity NPC12936
0.5816 Remote Similarity NPC273033
0.5814 Remote Similarity NPC147578
0.58 Remote Similarity NPC95429
0.58 Remote Similarity NPC133162
0.58 Remote Similarity NPC470794
0.5789 Remote Similarity NPC110264
0.5773 Remote Similarity NPC139901
0.5773 Remote Similarity NPC151405
0.5769 Remote Similarity NPC166487
0.5761 Remote Similarity NPC229235
0.5758 Remote Similarity NPC73637
0.5758 Remote Similarity NPC121478
0.5755 Remote Similarity NPC300455
0.5747 Remote Similarity NPC200624
0.5745 Remote Similarity NPC299134
0.5729 Remote Similarity NPC298023
0.5729 Remote Similarity NPC179726
0.5714 Remote Similarity NPC78954
0.5714 Remote Similarity NPC311343
0.5714 Remote Similarity NPC71664
0.5714 Remote Similarity NPC82770
0.5714 Remote Similarity NPC239931
0.5714 Remote Similarity NPC472170
0.5714 Remote Similarity NPC477703
0.57 Remote Similarity NPC273758
0.57 Remote Similarity NPC119677
0.57 Remote Similarity NPC471895
0.5699 Remote Similarity NPC208302
0.5699 Remote Similarity NPC74458
0.5684 Remote Similarity NPC276699
0.5684 Remote Similarity NPC189371
0.5673 Remote Similarity NPC199567
0.5673 Remote Similarity NPC325709
0.5673 Remote Similarity NPC418308
0.5673 Remote Similarity NPC176858
0.567 Remote Similarity NPC224544
0.567 Remote Similarity NPC103488
0.5657 Remote Similarity NPC231986
0.5652 Remote Similarity NPC235059
0.5652 Remote Similarity NPC98880
0.5652 Remote Similarity NPC16190
0.5652 Remote Similarity NPC169222
0.5638 Remote Similarity NPC285679
0.5638 Remote Similarity NPC271437
0.5636 Remote Similarity NPC275104
0.5634 Remote Similarity NPC85059
0.5619 Remote Similarity NPC277277
0.5619 Remote Similarity NPC191444
0.56 Remote Similarity NPC283012
0.56 Remote Similarity NPC475199

  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 NPC148231 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
0.7573 Intermediate Similarity NPD2298 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD675 Discontinued
0.7282 Intermediate Similarity NPD3459 Approved
0.7245 Intermediate Similarity NPD3458 Approved
0.7245 Intermediate Similarity NPD3457 Approved
0.7245 Intermediate Similarity NPD3456 Approved
0.7115 Intermediate Similarity NPD9702 Discontinued
0.7083 Intermediate Similarity NPD4728 Approved
0.7083 Intermediate Similarity NPD2811 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD4008 Approved
0.703 Intermediate Similarity NPD4007 Approved
0.6881 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6818 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6814 Remote Similarity NPD430 Discontinued
0.6762 Remote Similarity NPD2980 Phase 2
0.6759 Remote Similarity NPD5278 Discontinued
0.6733 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6702 Remote Similarity NPD423 Phase 3
0.6635 Remote Similarity NPD6354 Discontinued
0.6542 Remote Similarity NPD2834 Approved
0.6542 Remote Similarity NPD2833 Approved
0.6522 Remote Similarity NPD483 Approved
0.6514 Remote Similarity NPD2242 Phase 1
0.6505 Remote Similarity NPD1672 Phase 2
0.6465 Remote Similarity NPD1629 Approved
0.6465 Remote Similarity NPD1628 Approved
0.646 Remote Similarity NPD1246 Approved
0.6429 Remote Similarity NPD1267 Approved
0.6429 Remote Similarity NPD1265 Approved
0.6415 Remote Similarity NPD4321 Approved
0.6408 Remote Similarity NPD3093 Approved
0.6404 Remote Similarity NPD1944 Phase 2
0.6364 Remote Similarity NPD1673 Approved
0.6333 Remote Similarity NPD1266 Clinical (unspecified phase)
0.6327 Remote Similarity NPD1697 Approved
0.6325 Remote Similarity NPD1245 Approved
0.6325 Remote Similarity NPD3466 Discontinued
0.632 Remote Similarity NPD4404 Approved
0.6303 Remote Similarity NPD2389 Approved
0.625 Remote Similarity NPD3355 Approved
0.625 Remote Similarity NPD3356 Approved
0.6226 Remote Similarity NPD1796 Phase 3
0.6207 Remote Similarity NPD3907 Clinical (unspecified phase)
0.619 Remote Similarity NPD4680 Discontinued
0.6168 Remote Similarity NPD1795 Discontinued
0.6154 Remote Similarity NPD9728 Phase 1
0.614 Remote Similarity NPD5662 Approved
0.614 Remote Similarity NPD5661 Approved
0.6129 Remote Similarity NPD2158 Clinical (unspecified phase)
0.6116 Remote Similarity NPD1877 Discontinued
0.6105 Remote Similarity NPD1475 Approved
0.6092 Remote Similarity NPD173 Clinical (unspecified phase)
0.6055 Remote Similarity NPD1387 Phase 1
0.6042 Remote Similarity NPD914 Suspended
0.6042 Remote Similarity NPD3981 Approved
0.6042 Remote Similarity NPD1617 Discontinued
0.6042 Remote Similarity NPD3903 Approved
0.6042 Remote Similarity NPD3904 Approved
0.6042 Remote Similarity NPD3979 Approved
0.6019 Remote Similarity NPD1007 Discontinued
0.6 Remote Similarity NPD41 Approved
0.6 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6 Remote Similarity NPD5886 Approved
0.5984 Remote Similarity NPD5702 Clinical (unspecified phase)
0.5979 Remote Similarity NPD3035 Approved
0.5963 Remote Similarity NPD1386 Phase 1
0.596 Remote Similarity NPD5178 Approved
0.5943 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5932 Remote Similarity NPD4660 Discontinued
0.5932 Remote Similarity NPD5550 Approved
0.5932 Remote Similarity NPD5549 Approved
0.5918 Remote Similarity NPD4701 Clinical (unspecified phase)
0.5918 Remote Similarity NPD4170 Approved
0.5918 Remote Similarity NPD4169 Approved
0.5909 Remote Similarity NPD793 Approved
0.5897 Remote Similarity NPD4674 Clinical (unspecified phase)
0.5895 Remote Similarity NPD4147 Approved
0.5895 Remote Similarity NPD4144 Approved
0.5876 Remote Similarity NPD1507 Clinical (unspecified phase)
0.587 Remote Similarity NPD294 Approved
0.587 Remote Similarity NPD292 Approved
0.5868 Remote Similarity NPD2345 Approved
0.5859 Remote Similarity NPD4635 Approved
0.5859 Remote Similarity NPD1185 Approved
0.5859 Remote Similarity NPD2001 Discontinued
0.5846 Remote Similarity NPD2202 Clinical (unspecified phase)
0.5816 Remote Similarity NPD4027 Approved
0.5816 Remote Similarity NPD4026 Approved
0.5816 Remote Similarity NPD942 Approved
0.58 Remote Similarity NPD3429 Approved
0.58 Remote Similarity NPD3427 Approved
0.58 Remote Similarity NPD4544 Approved
0.5789 Remote Similarity NPD7137 Phase 2
0.5769 Remote Similarity NPD1588 Clinical (unspecified phase)
0.5766 Remote Similarity NPD744 Clinical (unspecified phase)
0.5763 Remote Similarity NPD5589 Approved
0.5714 Remote Similarity NPD260 Discontinued
0.5714 Remote Similarity NPD4100 Approved
0.5714 Remote Similarity NPD4099 Approved
0.57 Remote Similarity NPD5288 Clinical (unspecified phase)
0.5691 Remote Similarity NPD5056 Approved
0.5691 Remote Similarity NPD5057 Phase 3
0.5686 Remote Similarity NPD4409 Approved
0.5686 Remote Similarity NPD4636 Approved
0.5686 Remote Similarity NPD4406 Approved
0.567 Remote Similarity NPD9563 Approved
0.567 Remote Similarity NPD9564 Approved
0.567 Remote Similarity NPD79 Approved
0.5667 Remote Similarity NPD3797 Approved
0.566 Remote Similarity NPD4405 Approved
0.566 Remote Similarity NPD4407 Approved
0.566 Remote Similarity NPD4408 Approved
0.5641 Remote Similarity NPD4991 Discontinued
0.5636 Remote Similarity NPD4737 Phase 2
0.5631 Remote Similarity NPD3426 Approved
0.5631 Remote Similarity NPD2002 Discontinued
0.5631 Remote Similarity NPD3428 Approved
0.5631 Remote Similarity NPD4146 Approved
0.5631 Remote Similarity NPD4145 Approved
0.562 Remote Similarity NPD6360 Discontinued
0.5619 Remote Similarity NPD5915 Approved
0.5619 Remote Similarity NPD3346 Approved
0.5619 Remote Similarity NPD3344 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