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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC314772

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 194.9 nM PubChem BioAssay data set
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 100.3 % PMID[523087]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 93.43 % PMID[523087]
NPT2 Others Unspecified AC50 n.a. 290.0 nM PMID[523088]
NPT2 Others Unspecified Ac50 n.a. 0.2818 uM PMID[523088]
NPT2 Others Unspecified AC50 n.a. 14125.4 nM PMID[523088]
NPT2 Others Unspecified AC50 n.a. 4466.8 nM PMID[523088]
NPT2 Others Unspecified Ac50 n.a. 12.59 uM PMID[523088]
NPT2 Others Unspecified Ac50 n.a. 4.467 uM PMID[523088]
NPT2 Others Unspecified Ac50 n.a. 14.13 uM PMID[523088]
NPT2 Others Unspecified AC50 n.a. 12589.3 nM PMID[523088]
NPT2 Others Unspecified Ac50 n.a. 10.0 uM PMID[523088]
NPT2 Others Unspecified AC50 n.a. 10000.0 nM PMID[523088]
NPT605 Organism Homo sapiens Homo sapiens DILI_severity_class = 3.0 n.a. PMID[523089]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = 0.1238 n.a. PMID[523090]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 48.43 % PMID[523091]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 17.59 % PMID[523092]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.0 % PMID[523093]
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54039.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6063.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30895.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 382.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11883.2 nM PubChem BioAssay data set

☑ 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 NPC314772 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 NPC314968
0.8493 Intermediate Similarity NPC223174
0.8493 Intermediate Similarity NPC327753
0.8493 Intermediate Similarity NPC327486
0.7875 Intermediate Similarity NPC316807
0.76 Intermediate Similarity NPC291650
0.76 Intermediate Similarity NPC129100
0.76 Intermediate Similarity NPC322801
0.7024 Intermediate Similarity NPC150557
0.6941 Remote Similarity NPC318258
0.686 Remote Similarity NPC471420
0.6813 Remote Similarity NPC470284
0.6782 Remote Similarity NPC315969
0.6774 Remote Similarity NPC208537
0.6774 Remote Similarity NPC270005
0.6774 Remote Similarity NPC328646
0.6744 Remote Similarity NPC70574
0.6744 Remote Similarity NPC83248
0.6744 Remote Similarity NPC100204
0.6733 Remote Similarity NPC59589
0.6705 Remote Similarity NPC263058
0.6705 Remote Similarity NPC165119
0.6628 Remote Similarity NPC98750
0.6625 Remote Similarity NPC316445
0.6591 Remote Similarity NPC271772
0.6591 Remote Similarity NPC36927
0.6556 Remote Similarity NPC476523
0.6458 Remote Similarity NPC470283
0.6452 Remote Similarity NPC292345
0.6447 Remote Similarity NPC170172
0.6429 Remote Similarity NPC315806
0.6413 Remote Similarity NPC313552
0.6413 Remote Similarity NPC306838
0.6392 Remote Similarity NPC330590
0.6344 Remote Similarity NPC43850
0.6344 Remote Similarity NPC314408
0.6344 Remote Similarity NPC123746
0.6344 Remote Similarity NPC214376
0.6344 Remote Similarity NPC477060
0.6344 Remote Similarity NPC470282
0.6344 Remote Similarity NPC314007
0.6329 Remote Similarity NPC471419
0.6329 Remote Similarity NPC163134
0.6226 Remote Similarity NPC57436
0.6226 Remote Similarity NPC121479
0.622 Remote Similarity NPC171850
0.6214 Remote Similarity NPC62845
0.6214 Remote Similarity NPC189854
0.6214 Remote Similarity NPC166242
0.6214 Remote Similarity NPC92874
0.6214 Remote Similarity NPC322449
0.6211 Remote Similarity NPC195969
0.6211 Remote Similarity NPC176381
0.6173 Remote Similarity NPC315980
0.6154 Remote Similarity NPC10897
0.6154 Remote Similarity NPC325900
0.6139 Remote Similarity NPC56298
0.6139 Remote Similarity NPC315036
0.6139 Remote Similarity NPC471628
0.6117 Remote Similarity NPC239705
0.6117 Remote Similarity NPC314413
0.6117 Remote Similarity NPC314398
0.6091 Remote Similarity NPC313813
0.6082 Remote Similarity NPC475603
0.6082 Remote Similarity NPC61894
0.6078 Remote Similarity NPC42320
0.6078 Remote Similarity NPC188453
0.6056 Remote Similarity NPC321087
0.6056 Remote Similarity NPC277475
0.6024 Remote Similarity NPC126664
0.6024 Remote Similarity NPC34291
0.6022 Remote Similarity NPC125253
0.6022 Remote Similarity NPC192025
0.6022 Remote Similarity NPC253975
0.602 Remote Similarity NPC315334
0.6 Remote Similarity NPC69669
0.6 Remote Similarity NPC150680
0.6 Remote Similarity NPC475918
0.6 Remote Similarity NPC218150
0.6 Remote Similarity NPC2432
0.6 Remote Similarity NPC306462
0.6 Remote Similarity NPC22774
0.5976 Remote Similarity NPC303798
0.5976 Remote Similarity NPC286851
0.5972 Remote Similarity NPC14144
0.5962 Remote Similarity NPC221148
0.5957 Remote Similarity NPC83839
0.5952 Remote Similarity NPC268922
0.5949 Remote Similarity NPC143326
0.5946 Remote Similarity NPC23134
0.5946 Remote Similarity NPC124963
0.5946 Remote Similarity NPC233726
0.5915 Remote Similarity NPC21209
0.5915 Remote Similarity NPC92246
0.5915 Remote Similarity NPC285364
0.5915 Remote Similarity NPC289758
0.5915 Remote Similarity NPC199857
0.5915 Remote Similarity NPC176017
0.5915 Remote Similarity NPC73906
0.5915 Remote Similarity NPC69445
0.5915 Remote Similarity NPC165846
0.5915 Remote Similarity NPC255377
0.589 Remote Similarity NPC42503
0.589 Remote Similarity NPC299781
0.589 Remote Similarity NPC282143
0.589 Remote Similarity NPC157193
0.5854 Remote Similarity NPC142290
0.5854 Remote Similarity NPC198341
0.5854 Remote Similarity NPC75435
0.5854 Remote Similarity NPC471780
0.5854 Remote Similarity NPC471892
0.5854 Remote Similarity NPC223386
0.5842 Remote Similarity NPC313821
0.5833 Remote Similarity NPC471418
0.5823 Remote Similarity NPC233364
0.5823 Remote Similarity NPC471421
0.5814 Remote Similarity NPC137554
0.5814 Remote Similarity NPC299603
0.5814 Remote Similarity NPC255535
0.5814 Remote Similarity NPC476695
0.5814 Remote Similarity NPC476694
0.5814 Remote Similarity NPC476696
0.5814 Remote Similarity NPC28959
0.5814 Remote Similarity NPC285014
0.5769 Remote Similarity NPC293551
0.5733 Remote Similarity NPC326533
0.5714 Remote Similarity NPC259586
0.5714 Remote Similarity NPC303727
0.5698 Remote Similarity NPC115800
0.5698 Remote Similarity NPC473710
0.5698 Remote Similarity NPC475694
0.5698 Remote Similarity NPC163538
0.567 Remote Similarity NPC328806
0.5667 Remote Similarity NPC329077
0.5664 Remote Similarity NPC470621
0.5664 Remote Similarity NPC222481
0.5663 Remote Similarity NPC233034
0.5657 Remote Similarity NPC43074
0.5657 Remote Similarity NPC74672
0.5657 Remote Similarity NPC209047
0.5657 Remote Similarity NPC242503
0.5657 Remote Similarity NPC139782
0.5641 Remote Similarity NPC94319
0.5634 Remote Similarity NPC70756
0.5634 Remote Similarity NPC320240
0.5625 Remote Similarity NPC76726
0.5625 Remote Similarity NPC193593
0.5625 Remote Similarity NPC143809
0.5625 Remote Similarity NPC290106
0.561 Remote Similarity NPC145627
0.56 Remote Similarity NPC473581
0.56 Remote Similarity NPC473950
0.56 Remote Similarity NPC473604
0.56 Remote Similarity NPC263545
0.56 Remote Similarity NPC282705
0.56 Remote Similarity NPC182632
0.56 Remote Similarity NPC475125
0.56 Remote Similarity NPC309898
0.56 Remote Similarity NPC186840
0.56 Remote Similarity NPC111567
0.56 Remote Similarity NPC323574
0.56 Remote Similarity NPC15851

  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 NPC314772 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
1.0 High Similarity NPD9434 Approved
1.0 High Similarity NPD9435 Approved
0.8493 Intermediate Similarity NPD9445 Approved
0.8171 Intermediate Similarity NPD361 Discontinued
0.7917 Intermediate Similarity NPD9211 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD9031 Approved
0.76 Intermediate Similarity NPD9032 Approved
0.76 Intermediate Similarity NPD9030 Approved
0.76 Intermediate Similarity NPD9033 Approved
0.7079 Intermediate Similarity NPD4759 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD9034 Approved
0.7037 Intermediate Similarity NPD67 Phase 2
0.6923 Remote Similarity NPD3716 Discontinued
0.6786 Remote Similarity NPD372 Clinical (unspecified phase)
0.6526 Remote Similarity NPD1446 Phase 3
0.6526 Remote Similarity NPD1447 Phase 3
0.6495 Remote Similarity NPD6428 Approved
0.6494 Remote Similarity NPD393 Approved
0.6452 Remote Similarity NPD618 Clinical (unspecified phase)
0.6429 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6413 Remote Similarity NPD3200 Clinical (unspecified phase)
0.6392 Remote Similarity NPD5381 Approved
0.6392 Remote Similarity NPD5377 Approved
0.6392 Remote Similarity NPD5378 Approved
0.6364 Remote Similarity NPD9455 Approved
0.6344 Remote Similarity NPD3208 Approved
0.6344 Remote Similarity NPD2698 Approved
0.6344 Remote Similarity NPD3209 Approved
0.6344 Remote Similarity NPD3207 Approved
0.6344 Remote Similarity NPD3203 Approved
0.6344 Remote Similarity NPD3201 Approved
0.6344 Remote Similarity NPD3202 Approved
0.6279 Remote Similarity NPD9407 Approved
0.6275 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6263 Remote Similarity NPD4282 Approved
0.625 Remote Similarity NPD1457 Discontinued
0.6226 Remote Similarity NPD35 Approved
0.6226 Remote Similarity NPD4833 Approved
0.6211 Remote Similarity NPD5794 Approved
0.6211 Remote Similarity NPD5798 Approved
0.6211 Remote Similarity NPD5797 Approved
0.6211 Remote Similarity NPD5795 Approved
0.6211 Remote Similarity NPD5796 Clinical (unspecified phase)
0.62 Remote Similarity NPD2255 Approved
0.6176 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7140 Approved
0.6176 Remote Similarity NPD7139 Approved
0.6154 Remote Similarity NPD882 Phase 2
0.6154 Remote Similarity NPD5376 Approved
0.6154 Remote Similarity NPD883 Phase 2
0.6139 Remote Similarity NPD4838 Approved
0.6139 Remote Similarity NPD4836 Approved
0.6139 Remote Similarity NPD4835 Approved
0.6139 Remote Similarity NPD4837 Approved
0.6118 Remote Similarity NPD9405 Approved
0.6061 Remote Similarity NPD7844 Discontinued
0.6044 Remote Similarity NPD2691 Clinical (unspecified phase)
0.6024 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6 Remote Similarity NPD9027 Phase 3
0.6 Remote Similarity NPD9026 Phase 2
0.6 Remote Similarity NPD9029 Phase 3
0.6 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6 Remote Similarity NPD9429 Discontinued
0.6 Remote Similarity NPD9028 Phase 2
0.5962 Remote Similarity NPD1407 Approved
0.5962 Remote Similarity NPD1449 Approved
0.5962 Remote Similarity NPD1450 Approved
0.5915 Remote Similarity NPD8993 Phase 1
0.5915 Remote Similarity NPD8997 Approved
0.5915 Remote Similarity NPD9000 Phase 3
0.5915 Remote Similarity NPD8998 Phase 2
0.5915 Remote Similarity NPD8999 Phase 3
0.5905 Remote Similarity NPD2700 Approved
0.5842 Remote Similarity NPD3191 Approved
0.5842 Remote Similarity NPD3189 Approved
0.5842 Remote Similarity NPD3190 Approved
0.5833 Remote Similarity NPD6941 Approved
0.5753 Remote Similarity NPD8965 Approved
0.5753 Remote Similarity NPD8966 Approved
0.575 Remote Similarity NPD9239 Approved
0.575 Remote Similarity NPD9240 Approved
0.5747 Remote Similarity NPD6704 Discontinued
0.5733 Remote Similarity NPD904 Phase 3
0.5733 Remote Similarity NPD905 Approved
0.5729 Remote Similarity NPD241 Discontinued
0.5663 Remote Similarity NPD9440 Discontinued
0.5657 Remote Similarity NPD285 Discontinued
0.5657 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5657 Remote Similarity NPD6943 Clinical (unspecified phase)
0.5657 Remote Similarity NPD9585 Discontinued
0.5648 Remote Similarity NPD8307 Discontinued
0.5647 Remote Similarity NPD9444 Discontinued
0.5641 Remote Similarity NPD4826 Approved
0.5641 Remote Similarity NPD4828 Approved
0.5641 Remote Similarity NPD4827 Approved
0.5632 Remote Similarity NPD9446 Approved
0.5631 Remote Similarity NPD881 Approved
0.5604 Remote Similarity NPD3160 Suspended

  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