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: NPC228206

*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
NPT737 Cell Line HUVEC Homo sapiens Ratio IC50 = 3.2 n.a. PMID[463068]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Kcat = 0.0038 /s PMID[463069]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Kcat = 0.0214 /s PMID[463069]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 20.0 nM PMID[463069]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Ks = 61.7 nM PMID[463069]
NPT2 Others Unspecified Ratio IC50 = 1.5 n.a. PMID[463068]

☑ 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 NPC228206 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
0.8442 Intermediate Similarity NPC471614
0.6353 Remote Similarity NPC56271
0.6341 Remote Similarity NPC242923
0.6312 Remote Similarity NPC477805
0.6312 Remote Similarity NPC477806
0.6312 Remote Similarity NPC477795
0.6312 Remote Similarity NPC477796
0.6295 Remote Similarity NPC308906
0.624 Remote Similarity NPC160666
0.6151 Remote Similarity NPC12100
0.6114 Remote Similarity NPC85482
0.6082 Remote Similarity NPC311357
0.5992 Remote Similarity NPC280638
0.5965 Remote Similarity NPC475998
0.594 Remote Similarity NPC285343
0.593 Remote Similarity NPC17305
0.5926 Remote Similarity NPC472434
0.5885 Remote Similarity NPC315257
0.5875 Remote Similarity NPC467439
0.5863 Remote Similarity NPC478006
0.5856 Remote Similarity NPC315822
0.5852 Remote Similarity NPC230942
0.5852 Remote Similarity NPC315498
0.583 Remote Similarity NPC478009
0.583 Remote Similarity NPC478010
0.5827 Remote Similarity NPC220852
0.5826 Remote Similarity NPC471593
0.5821 Remote Similarity NPC28945
0.5806 Remote Similarity NPC472436
0.5792 Remote Similarity NPC250178
0.5776 Remote Similarity NPC314882
0.5774 Remote Similarity NPC469831
0.5758 Remote Similarity NPC186351
0.5739 Remote Similarity NPC315467
0.572 Remote Similarity NPC471663
0.572 Remote Similarity NPC473006
0.5714 Remote Similarity NPC115595
0.5699 Remote Similarity NPC472435
0.5697 Remote Similarity NPC52801
0.5679 Remote Similarity NPC232872
0.5675 Remote Similarity NPC473460
0.567 Remote Similarity NPC136924
0.5669 Remote Similarity NPC194699
0.5669 Remote Similarity NPC219350
0.5668 Remote Similarity NPC198401
0.5665 Remote Similarity NPC46970
0.5665 Remote Similarity NPC254700
0.5665 Remote Similarity NPC70172
0.5664 Remote Similarity NPC290689
0.5651 Remote Similarity NPC180504
0.5651 Remote Similarity NPC141053
0.5651 Remote Similarity NPC472789
0.5641 Remote Similarity NPC99891
0.5639 Remote Similarity NPC323244
0.5639 Remote Similarity NPC187145
0.5639 Remote Similarity NPC248903
0.5638 Remote Similarity NPC150447
0.5634 Remote Similarity NPC300114
0.5632 Remote Similarity NPC197141
0.563 Remote Similarity NPC472111
0.5628 Remote Similarity NPC302001
0.5627 Remote Similarity NPC46259
0.5625 Remote Similarity NPC469589
0.5621 Remote Similarity NPC478011
0.5621 Remote Similarity NPC478012
0.562 Remote Similarity NPC469829
0.5611 Remote Similarity NPC313804
0.5611 Remote Similarity NPC315804
0.5608 Remote Similarity NPC135549
0.5608 Remote Similarity NPC313189
0.5608 Remote Similarity NPC477633
0.5606 Remote Similarity NPC148124
0.5602 Remote Similarity NPC26928
0.5601 Remote Similarity NPC314176

  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 NPC228206 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 NPD7937 Approved
1.0 High Similarity NPD7936 Approved
0.9163 High Similarity NPD6600 Approved
0.9163 High Similarity NPD6601 Approved
0.9087 High Similarity NPD7938 Suspended
0.8502 High Similarity NPD7943 Suspended
0.8442 Intermediate Similarity NPD6536 Approved
0.8442 Intermediate Similarity NPD6537 Approved
0.8355 Intermediate Similarity NPD8056 Approved
0.8355 Intermediate Similarity NPD8057 Approved
0.6951 Remote Similarity NPD6338 Approved
0.6951 Remote Similarity NPD6337 Approved
0.68 Remote Similarity NPD7705 Clinical (unspecified phase)
0.6769 Remote Similarity NPD6462 Clinical (unspecified phase)
0.6694 Remote Similarity NPD4932 Clinical (unspecified phase)
0.6642 Remote Similarity NPD6216 Approved
0.6641 Remote Similarity NPD4422 Phase 1
0.663 Remote Similarity NPD7766 Phase 2
0.6616 Remote Similarity NPD7405 Clinical (unspecified phase)
0.6575 Remote Similarity NPD6186 Approved
0.6565 Remote Similarity NPD4916 Discontinued
0.6562 Remote Similarity NPD4421 Approved
0.6562 Remote Similarity NPD5920 Clinical (unspecified phase)
0.6556 Remote Similarity NPD4154 Approved
0.6538 Remote Similarity NPD2769 Approved
0.653 Remote Similarity NPD7706 Clinical (unspecified phase)
0.6527 Remote Similarity NPD6463 Clinical (unspecified phase)
0.6525 Remote Similarity NPD5449 Clinical (unspecified phase)
0.6523 Remote Similarity NPD3338 Clinical (unspecified phase)
0.6515 Remote Similarity NPD7659 Discontinued
0.6487 Remote Similarity NPD7407 Discontinued
0.6485 Remote Similarity NPD6510 Phase 1
0.6485 Remote Similarity NPD6511 Phase 1
0.6468 Remote Similarity NPD7050 Clinical (unspecified phase)
0.6468 Remote Similarity NPD7051 Phase 3
0.6454 Remote Similarity NPD5045 Phase 2
0.6454 Remote Similarity NPD6197 Approved
0.6439 Remote Similarity NPD6814 Phase 3
0.6436 Remote Similarity NPD5018 Phase 3
0.6435 Remote Similarity NPD7877 Suspended
0.6434 Remote Similarity NPD5804 Clinical (unspecified phase)
0.6419 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5878 Approved
0.6415 Remote Similarity NPD5875 Approved
0.6409 Remote Similarity NPD6727 Phase 2
0.6376 Remote Similarity NPD2765 Approved
0.6376 Remote Similarity NPD2766 Approved
0.6374 Remote Similarity NPD7592 Phase 2
0.6353 Remote Similarity NPD5008 Approved
0.635 Remote Similarity NPD5044 Phase 2
0.6349 Remote Similarity NPD2535 Discontinued
0.6348 Remote Similarity NPD2741 Approved
0.6348 Remote Similarity NPD2742 Approved
0.6348 Remote Similarity NPD2740 Approved
0.6337 Remote Similarity NPD3343 Phase 3
0.6322 Remote Similarity NPD4858 Phase 2
0.6316 Remote Similarity NPD6482 Phase 1
0.6316 Remote Similarity NPD3941 Clinical (unspecified phase)
0.6312 Remote Similarity NPD7620 Phase 2
0.6311 Remote Similarity NPD8066 Clinical (unspecified phase)
0.6306 Remote Similarity NPD5539 Phase 2
0.63 Remote Similarity NPD5858 Discontinued
0.63 Remote Similarity NPD6365 Clinical (unspecified phase)
0.629 Remote Similarity NPD4457 Phase 2
0.6288 Remote Similarity NPD5047 Clinical (unspecified phase)
0.6283 Remote Similarity NPD8442 Discontinued
0.6282 Remote Similarity NPD7227 Phase 3
0.6282 Remote Similarity NPD7226 Phase 3
0.6278 Remote Similarity NPD5644 Phase 1
0.6276 Remote Similarity NPD4423 Clinical (unspecified phase)
0.6272 Remote Similarity NPD7032 Approved
0.6272 Remote Similarity NPD4877 Phase 2
0.626 Remote Similarity NPD2929 Clinical (unspecified phase)
0.6255 Remote Similarity NPD3804 Discontinued
0.625 Remote Similarity NPD6228 Discontinued
0.6245 Remote Similarity NPD4343 Phase 1
0.6245 Remote Similarity NPD4344 Clinical (unspecified phase)
0.6241 Remote Similarity NPD6191 Clinical (unspecified phase)
0.624 Remote Similarity NPD6643 Discontinued
0.6239 Remote Similarity NPD6379 Discontinued
0.6232 Remote Similarity NPD8046 Discontinued
0.6231 Remote Similarity NPD3838 Phase 3
0.6225 Remote Similarity NPD3780 Phase 2
0.622 Remote Similarity NPD5529 Phase 1
0.622 Remote Similarity NPD5528 Clinical (unspecified phase)
0.6218 Remote Similarity NPD6286 Phase 3
0.6212 Remote Similarity NPD8421 Discontinued
0.6201 Remote Similarity NPD7433 Phase 1
0.6199 Remote Similarity NPD8049 Phase 2
0.6199 Remote Similarity NPD5911 Clinical (unspecified phase)
0.6198 Remote Similarity NPD5813 Approved
0.6198 Remote Similarity NPD5814 Approved
0.6196 Remote Similarity NPD5447 Phase 2
0.6194 Remote Similarity NPD6972 Clinical (unspecified phase)
0.6189 Remote Similarity NPD6572 Phase 2
0.6189 Remote Similarity NPD6573 Phase 3
0.6187 Remote Similarity NPD5567 Approved
0.6185 Remote Similarity NPD8463 Approved
0.6183 Remote Similarity NPD7189 Discontinued
0.618 Remote Similarity NPD5877 Phase 3
0.618 Remote Similarity NPD5876 Phase 3
0.6179 Remote Similarity NPD4935 Phase 2
0.6178 Remote Similarity NPD5139 Phase 1
0.6167 Remote Similarity NPD5582 Discontinued
0.616 Remote Similarity NPD7660 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5107 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6366 Clinical (unspecified phase)
0.6151 Remote Similarity NPD5150 Phase 2
0.6148 Remote Similarity NPD6742 Phase 2
0.6148 Remote Similarity NPD6743 Phase 2
0.6145 Remote Similarity NPD5870 Clinical (unspecified phase)
0.6145 Remote Similarity NPD5869 Phase 2
0.6141 Remote Similarity NPD6034 Phase 2
0.6132 Remote Similarity NPD5542 Phase 2
0.6132 Remote Similarity NPD8525 Approved
0.613 Remote Similarity NPD6223 Clinical (unspecified phase)
0.613 Remote Similarity NPD4306 Phase 1
0.6128 Remote Similarity NPD7068 Approved
0.6128 Remote Similarity NPD7067 Approved
0.6125 Remote Similarity NPD6341 Phase 1
0.6123 Remote Similarity NPD5949 Phase 3
0.6121 Remote Similarity NPD795 Clinical (unspecified phase)
0.612 Remote Similarity NPD6202 Discontinued
0.6118 Remote Similarity NPD6589 Phase 1
0.6113 Remote Similarity NPD2886 Approved
0.6113 Remote Similarity NPD5011 Clinical (unspecified phase)
0.6113 Remote Similarity NPD2885 Approved
0.6105 Remote Similarity NPD7792 Phase 1
0.61 Remote Similarity NPD1624 Phase 2
0.6098 Remote Similarity NPD6750 Phase 2
0.6097 Remote Similarity NPD3886 Phase 1
0.6096 Remote Similarity NPD5868 Approved
0.6089 Remote Similarity NPD2739 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5078 Clinical (unspecified phase)
0.608 Remote Similarity NPD2540 Clinical (unspecified phase)
0.6078 Remote Similarity NPD5600 Discontinued
0.6074 Remote Similarity NPD6243 Phase 3
0.6074 Remote Similarity NPD6244 Phase 3
0.6073 Remote Similarity NPD2060 Approved
0.6067 Remote Similarity NPD4148 Approved
0.6066 Remote Similarity NPD6219 Discontinued
0.6052 Remote Similarity NPD2826 Approved
0.6052 Remote Similarity NPD2827 Approved
0.6052 Remote Similarity NPD2825 Approved
0.6043 Remote Similarity NPD7273 Clinical (unspecified phase)
0.6043 Remote Similarity NPD6461 Clinical (unspecified phase)
0.6042 Remote Similarity NPD4372 Phase 1
0.6039 Remote Similarity NPD6501 Approved
0.6039 Remote Similarity NPD6500 Approved
0.6038 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6034 Remote Similarity NPD7757 Approved
0.6034 Remote Similarity NPD7758 Approved
0.6032 Remote Similarity NPD5945 Phase 1
0.6032 Remote Similarity NPD5944 Phase 1
0.6031 Remote Similarity NPD6736 Discontinued
0.603 Remote Similarity NPD5873 Phase 3
0.603 Remote Similarity NPD5874 Phase 3
0.6029 Remote Similarity NPD3256 Phase 2
0.6026 Remote Similarity NPD3983 Phase 3
0.6026 Remote Similarity NPD3984 Clinical (unspecified phase)
0.6024 Remote Similarity NPD8027 Approved
0.6023 Remote Similarity NPD4327 Phase 1
0.6015 Remote Similarity NPD5998 Clinical (unspecified phase)
0.6009 Remote Similarity NPD5670 Approved
0.6008 Remote Similarity NPD6528 Phase 1
0.6008 Remote Similarity NPD4358 Clinical (unspecified phase)
0.6007 Remote Similarity NPD7963 Phase 3
0.6 Remote Similarity NPD7868 Clinical (unspecified phase)
0.6 Remote Similarity NPD4917 Discontinued
0.6 Remote Similarity NPD7898 Clinical (unspecified phase)
0.6 Remote Similarity NPD2714 Clinical (unspecified phase)
0.6 Remote Similarity NPD7897 Phase 3
0.6 Remote Similarity NPD6450 Phase 2
0.5992 Remote Similarity NPD6602 Phase 2
0.5992 Remote Similarity NPD5816 Discontinued
0.5991 Remote Similarity NPD5938 Phase 3
0.5985 Remote Similarity NPD6760 Discontinued
0.5985 Remote Similarity NPD5703 Discontinued
0.5985 Remote Similarity NPD3938 Phase 1
0.5984 Remote Similarity NPD6877 Discontinued
0.5984 Remote Similarity NPD6772 Clinical (unspecified phase)
0.5983 Remote Similarity NPD3885 Approved
0.5979 Remote Similarity NPD3255 Phase 1
0.5979 Remote Similarity NPD3254 Phase 1
0.5977 Remote Similarity NPD6605 Phase 3
0.5975 Remote Similarity NPD3542 Clinical (unspecified phase)
0.5969 Remote Similarity NPD7221 Approved
0.5969 Remote Similarity NPD7219 Approved
0.5964 Remote Similarity NPD4442 Phase 2
0.5963 Remote Similarity NPD5118 Phase 2
0.5962 Remote Similarity NPD5469 Phase 3
0.5958 Remote Similarity NPD2410 Phase 2
0.5957 Remote Similarity NPD5459 Phase 2
0.5956 Remote Similarity NPD6155 Phase 1
0.5955 Remote Similarity NPD7117 Phase 2
0.5954 Remote Similarity NPD6708 Discontinued
0.5953 Remote Similarity NPD6856 Discontinued
0.5953 Remote Similarity NPD7678 Clinical (unspecified phase)
0.5951 Remote Similarity NPD2498 Approved
0.5947 Remote Similarity NPD4080 Discontinued

  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