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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC316035

*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
NPT616 Cell Line MDCK Canis lupus familiaris Activity > 1506.0 uM PMID[518954]
NPT1496 Protein Complex Glutamate NMDA receptor Rattus norvegicus IC50 > 350000.0 nM PMID[518954]
NPT5958 Organism H2N2 subtype H2N2 subtype EC50 = 3000.0 nM PMID[518954]
NPT742 Organism Influenza A virus Influenza A virus EC50 = 10800.0 nM PMID[518954]
NPT2 Others Unspecified Inhibition = 86.0 % PMID[518955]
NPT2 Others Unspecified IC50 = 14000.0 nM PMID[518955]
NPT26968 SINGLE PROTEIN Matrix protein 2 Influenza A virus Inhibition < 15.0 % PMID[518955]
NPT26968 SINGLE PROTEIN Matrix protein 2 Influenza A virus Inhibition = 33.0 % PMID[518955]

☑ 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 NPC316035 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
0.8723 High Similarity NPC14552
0.8298 Intermediate Similarity NPC313795
0.8163 Intermediate Similarity NPC314087
0.8077 Intermediate Similarity NPC102336
0.8077 Intermediate Similarity NPC36002
0.7818 Intermediate Similarity NPC236588
0.7818 Intermediate Similarity NPC135438
0.7755 Intermediate Similarity NPC77550
0.7755 Intermediate Similarity NPC108441
0.7679 Intermediate Similarity NPC47663
0.7679 Intermediate Similarity NPC162685
0.7636 Intermediate Similarity NPC3025
0.7593 Intermediate Similarity NPC32222
0.7593 Intermediate Similarity NPC202146
0.7544 Intermediate Similarity NPC95958
0.75 Intermediate Similarity NPC80463
0.75 Intermediate Similarity NPC260116
0.7458 Intermediate Similarity NPC292419
0.7458 Intermediate Similarity NPC290791
0.7368 Intermediate Similarity NPC189290
0.7368 Intermediate Similarity NPC474769
0.7321 Intermediate Similarity NPC264779
0.7288 Intermediate Similarity NPC148174
0.7288 Intermediate Similarity NPC71460
0.7288 Intermediate Similarity NPC218585
0.7273 Intermediate Similarity NPC53209
0.7258 Intermediate Similarity NPC48079
0.7255 Intermediate Similarity NPC287550
0.7255 Intermediate Similarity NPC84030
0.7255 Intermediate Similarity NPC198540
0.7255 Intermediate Similarity NPC147343
0.7255 Intermediate Similarity NPC223468
0.7255 Intermediate Similarity NPC176309
0.7213 Intermediate Similarity NPC473276
0.7213 Intermediate Similarity NPC41577
0.7213 Intermediate Similarity NPC474380
0.7167 Intermediate Similarity NPC114891
0.7143 Intermediate Similarity NPC2648
0.7143 Intermediate Similarity NPC475893
0.7143 Intermediate Similarity NPC472741
0.7143 Intermediate Similarity NPC94192
0.7143 Intermediate Similarity NPC471269
0.7097 Intermediate Similarity NPC44122
0.7097 Intermediate Similarity NPC142712
0.7069 Intermediate Similarity NPC476735
0.7049 Intermediate Similarity NPC281540
0.7049 Intermediate Similarity NPC69149
0.7049 Intermediate Similarity NPC94897
0.7049 Intermediate Similarity NPC167995
0.7049 Intermediate Similarity NPC118937
0.7049 Intermediate Similarity NPC159654
0.7031 Intermediate Similarity NPC66407
0.7031 Intermediate Similarity NPC254037
0.7031 Intermediate Similarity NPC210323
0.7031 Intermediate Similarity NPC241085
0.7031 Intermediate Similarity NPC470830
0.7031 Intermediate Similarity NPC299948
0.7031 Intermediate Similarity NPC107919
0.7031 Intermediate Similarity NPC470833
0.7031 Intermediate Similarity NPC129829
0.7 Intermediate Similarity NPC144891
0.7 Intermediate Similarity NPC282694
0.7 Intermediate Similarity NPC79576
0.7 Intermediate Similarity NPC302939
0.7 Intermediate Similarity NPC194208
0.7 Intermediate Similarity NPC287331
0.6984 Remote Similarity NPC473230
0.6984 Remote Similarity NPC204233
0.6984 Remote Similarity NPC63190
0.6984 Remote Similarity NPC475884
0.6981 Remote Similarity NPC294858
0.6957 Remote Similarity NPC328441
0.6935 Remote Similarity NPC475943
0.6935 Remote Similarity NPC243469
0.6935 Remote Similarity NPC190827
0.6935 Remote Similarity NPC19311
0.6935 Remote Similarity NPC230047
0.6935 Remote Similarity NPC64123
0.6923 Remote Similarity NPC231945
0.6923 Remote Similarity NPC282454
0.6923 Remote Similarity NPC192192
0.6885 Remote Similarity NPC209686
0.6885 Remote Similarity NPC236099
0.6885 Remote Similarity NPC249078
0.6875 Remote Similarity NPC469987
0.6818 Remote Similarity NPC470071
0.6818 Remote Similarity NPC127094
0.6818 Remote Similarity NPC252182
0.6818 Remote Similarity NPC195530
0.6818 Remote Similarity NPC157422
0.6818 Remote Similarity NPC109457
0.6818 Remote Similarity NPC187471
0.6818 Remote Similarity NPC100586
0.6818 Remote Similarity NPC247195
0.6818 Remote Similarity NPC1340
0.6818 Remote Similarity NPC473279
0.6792 Remote Similarity NPC100445
0.6774 Remote Similarity NPC101128
0.6769 Remote Similarity NPC477820
0.6769 Remote Similarity NPC196197
0.6724 Remote Similarity NPC39068
0.6724 Remote Similarity NPC179024
0.6721 Remote Similarity NPC185547
0.6721 Remote Similarity NPC95804
0.6719 Remote Similarity NPC88454
0.6719 Remote Similarity NPC476928
0.6719 Remote Similarity NPC101307
0.6719 Remote Similarity NPC139207
0.6719 Remote Similarity NPC253303
0.6719 Remote Similarity NPC269077
0.6719 Remote Similarity NPC117607
0.6719 Remote Similarity NPC185874
0.6719 Remote Similarity NPC41542
0.6716 Remote Similarity NPC81759
0.6716 Remote Similarity NPC253805
0.6716 Remote Similarity NPC473238
0.6716 Remote Similarity NPC472341
0.6716 Remote Similarity NPC153719
0.6667 Remote Similarity NPC45296
0.6667 Remote Similarity NPC232925
0.6667 Remote Similarity NPC63588
0.6667 Remote Similarity NPC258595
0.6667 Remote Similarity NPC251201
0.6667 Remote Similarity NPC185116
0.6618 Remote Similarity NPC304499
0.6618 Remote Similarity NPC10476
0.6618 Remote Similarity NPC38426
0.6618 Remote Similarity NPC237510
0.6618 Remote Similarity NPC192501
0.6618 Remote Similarity NPC475793
0.6618 Remote Similarity NPC162164
0.6618 Remote Similarity NPC477508
0.6618 Remote Similarity NPC74639
0.6618 Remote Similarity NPC228994
0.6615 Remote Similarity NPC473225
0.6615 Remote Similarity NPC474756
0.6615 Remote Similarity NPC244790
0.6615 Remote Similarity NPC475977
0.6567 Remote Similarity NPC131506
0.6567 Remote Similarity NPC301226
0.6567 Remote Similarity NPC111234
0.6567 Remote Similarity NPC8004
0.6567 Remote Similarity NPC478103
0.6567 Remote Similarity NPC89310
0.6567 Remote Similarity NPC157777
0.6567 Remote Similarity NPC127283
0.6562 Remote Similarity NPC473929
0.6552 Remote Similarity NPC300189
0.6522 Remote Similarity NPC243027
0.6522 Remote Similarity NPC270306
0.6522 Remote Similarity NPC91387
0.6522 Remote Similarity NPC158208
0.6522 Remote Similarity NPC231680
0.6522 Remote Similarity NPC317242
0.6522 Remote Similarity NPC3403
0.6522 Remote Similarity NPC196136
0.6515 Remote Similarity NPC327728
0.6515 Remote Similarity NPC6120
0.6515 Remote Similarity NPC476431
0.6515 Remote Similarity NPC213178
0.6515 Remote Similarity NPC131892
0.6508 Remote Similarity NPC68656
0.6508 Remote Similarity NPC144650
0.65 Remote Similarity NPC215671
0.65 Remote Similarity NPC475515
0.65 Remote Similarity NPC87296
0.6471 Remote Similarity NPC232112
0.6471 Remote Similarity NPC68426
0.6471 Remote Similarity NPC470610
0.6471 Remote Similarity NPC211009
0.6471 Remote Similarity NPC477229
0.6471 Remote Similarity NPC282905
0.6458 Remote Similarity NPC177022
0.6452 Remote Similarity NPC41160
0.6429 Remote Similarity NPC91573
0.6429 Remote Similarity NPC470766
0.6429 Remote Similarity NPC470145
0.6429 Remote Similarity NPC470749
0.6429 Remote Similarity NPC163597
0.6429 Remote Similarity NPC104806
0.6406 Remote Similarity NPC11555
0.6406 Remote Similarity NPC208198
0.6406 Remote Similarity NPC2728
0.6406 Remote Similarity NPC472946
0.6406 Remote Similarity NPC172613
0.6406 Remote Similarity NPC476737
0.6406 Remote Similarity NPC60837
0.6406 Remote Similarity NPC27243
0.6406 Remote Similarity NPC282619
0.64 Remote Similarity NPC469759
0.64 Remote Similarity NPC160261
0.6377 Remote Similarity NPC192638
0.6377 Remote Similarity NPC49168
0.6377 Remote Similarity NPC100334
0.6377 Remote Similarity NPC476736
0.6377 Remote Similarity NPC196358
0.6377 Remote Similarity NPC62657
0.6377 Remote Similarity NPC308440
0.6377 Remote Similarity NPC5046
0.6377 Remote Similarity NPC25511

  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 NPC316035 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
0.7755 Intermediate Similarity NPD386 Approved
0.7755 Intermediate Similarity NPD388 Approved
0.7255 Intermediate Similarity NPD384 Approved
0.7255 Intermediate Similarity NPD385 Approved
0.7031 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD367 Approved
0.6875 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5360 Phase 3
0.6667 Remote Similarity NPD4787 Phase 1
0.6567 Remote Similarity NPD4758 Discontinued
0.6562 Remote Similarity NPD4224 Phase 2
0.6515 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6515 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6324 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6324 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6286 Remote Similarity NPD3703 Phase 2
0.6269 Remote Similarity NPD3698 Phase 2
0.625 Remote Similarity NPD371 Approved
0.6197 Remote Similarity NPD6117 Approved
0.6176 Remote Similarity NPD4244 Approved
0.6176 Remote Similarity NPD4789 Approved
0.6176 Remote Similarity NPD4245 Approved
0.6154 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6143 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6116 Phase 1
0.6087 Remote Similarity NPD4243 Approved
0.6087 Remote Similarity NPD6081 Approved
0.6081 Remote Similarity NPD7525 Registered
0.6027 Remote Similarity NPD6114 Approved
0.6027 Remote Similarity NPD6697 Approved
0.6027 Remote Similarity NPD6118 Approved
0.6027 Remote Similarity NPD5364 Discontinued
0.6027 Remote Similarity NPD6115 Approved
0.5946 Remote Similarity NPD7645 Phase 2
0.5915 Remote Similarity NPD4785 Approved
0.5915 Remote Similarity NPD1811 Approved
0.5915 Remote Similarity NPD1810 Approved
0.5915 Remote Similarity NPD4784 Approved
0.5833 Remote Similarity NPD7339 Approved
0.5833 Remote Similarity NPD3702 Approved
0.5833 Remote Similarity NPD6942 Approved
0.5833 Remote Similarity NPD4190 Phase 3
0.5833 Remote Similarity NPD5275 Approved
0.5833 Remote Similarity NPD615 Clinical (unspecified phase)
0.5811 Remote Similarity NPD3671 Phase 1
0.5753 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5658 Remote Similarity NPD6928 Phase 2
0.5652 Remote Similarity NPD6705 Phase 1

  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