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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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC315715

*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
NPT1229 Cell Line Huh-7 Homo sapiens CC50 < 5000.0 nM PMID[564866]

☑ 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 NPC315715 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
0.9873 High Similarity NPC314557
0.8535 High Similarity NPC42483
0.7812 Intermediate Similarity NPC216159
0.7251 Intermediate Similarity NPC114209
0.6927 Remote Similarity NPC300238
0.6919 Remote Similarity NPC469308
0.674 Remote Similarity NPC474791
0.6484 Remote Similarity NPC120070
0.6444 Remote Similarity NPC282531
0.6429 Remote Similarity NPC75999
0.6235 Remote Similarity NPC151779
0.6201 Remote Similarity NPC316756
0.6196 Remote Similarity NPC216713
0.6176 Remote Similarity NPC273714
0.6167 Remote Similarity NPC320863
0.6141 Remote Similarity NPC148592
0.6134 Remote Similarity NPC317054
0.6131 Remote Similarity NPC476341
0.6111 Remote Similarity NPC88121
0.6099 Remote Similarity NPC204141
0.6033 Remote Similarity NPC471957
0.6 Remote Similarity NPC143156
0.6 Remote Similarity NPC41174
0.6 Remote Similarity NPC470204
0.599 Remote Similarity NPC272483
0.5978 Remote Similarity NPC125746
0.5969 Remote Similarity NPC470203
0.5967 Remote Similarity NPC115611
0.5936 Remote Similarity NPC470823
0.5897 Remote Similarity NPC474168
0.5896 Remote Similarity NPC69277
0.5886 Remote Similarity NPC287895
0.5885 Remote Similarity NPC253687
0.5879 Remote Similarity NPC284635
0.5876 Remote Similarity NPC49217
0.5871 Remote Similarity NPC471609
0.587 Remote Similarity NPC242556
0.5866 Remote Similarity NPC198988
0.5833 Remote Similarity NPC122141
0.5833 Remote Similarity NPC325252
0.582 Remote Similarity NPC161108
0.5819 Remote Similarity NPC22079
0.5815 Remote Similarity NPC190296
0.5812 Remote Similarity NPC39092
0.5812 Remote Similarity NPC316910
0.5799 Remote Similarity NPC282247
0.5796 Remote Similarity NPC317642
0.5789 Remote Similarity NPC476219
0.5789 Remote Similarity NPC471458
0.5789 Remote Similarity NPC476297
0.5787 Remote Similarity NPC71238
0.5775 Remote Similarity NPC201380
0.5775 Remote Similarity NPC179787
0.5771 Remote Similarity NPC164228
0.5771 Remote Similarity NPC250361
0.5763 Remote Similarity NPC473587
0.5761 Remote Similarity NPC197068
0.5753 Remote Similarity NPC470440
0.5753 Remote Similarity NPC314372
0.575 Remote Similarity NPC473380
0.575 Remote Similarity NPC240088
0.575 Remote Similarity NPC248454
0.5746 Remote Similarity NPC218268
0.5745 Remote Similarity NPC124005
0.5745 Remote Similarity NPC37548
0.5745 Remote Similarity NPC321911
0.5743 Remote Similarity NPC47596
0.5737 Remote Similarity NPC200214
0.573 Remote Similarity NPC475428
0.5729 Remote Similarity NPC299594
0.5722 Remote Similarity NPC143872
0.5722 Remote Similarity NPC63545
0.5721 Remote Similarity NPC265710
0.5714 Remote Similarity NPC470509
0.5714 Remote Similarity NPC163055
0.5714 Remote Similarity NPC116555
0.5708 Remote Similarity NPC54981
0.5707 Remote Similarity NPC470507
0.5706 Remote Similarity NPC473762
0.5702 Remote Similarity NPC187145
0.5698 Remote Similarity NPC475450
0.5698 Remote Similarity NPC179365
0.5693 Remote Similarity NPC16659
0.5692 Remote Similarity NPC247987
0.5691 Remote Similarity NPC469811
0.5684 Remote Similarity NPC469975
0.5682 Remote Similarity NPC471603
0.567 Remote Similarity NPC473320
0.5668 Remote Similarity NPC159856
0.5659 Remote Similarity NPC49051
0.5652 Remote Similarity NPC88097
0.5648 Remote Similarity NPC236711
0.5644 Remote Similarity NPC24060
0.5642 Remote Similarity NPC66699
0.5641 Remote Similarity NPC224632
0.5641 Remote Similarity NPC225018
0.5632 Remote Similarity NPC24678
0.5632 Remote Similarity NPC105818
0.5628 Remote Similarity NPC469716
0.5628 Remote Similarity NPC84911
0.5625 Remote Similarity NPC38736
0.5612 Remote Similarity NPC311276
0.5612 Remote Similarity NPC271734
0.5612 Remote Similarity NPC8104
0.561 Remote Similarity NPC41982
0.5606 Remote Similarity NPC278874

  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 NPC315715 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
0.9682 High Similarity NPD773 Approved
0.9563 High Similarity NPD1569 Phase 2
0.8535 High Similarity NPD9724 Phase 1
0.8523 High Similarity NPD2892 Phase 1
0.7753 Intermediate Similarity NPD676 Discontinued
0.7527 Intermediate Similarity NPD3512 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2963 Phase 1
0.7377 Intermediate Similarity NPD412 Approved
0.7349 Intermediate Similarity NPD758 Approved
0.6989 Remote Similarity NPD491 Approved
0.6963 Remote Similarity NPD7884 Discontinued
0.6943 Remote Similarity NPD1896 Approved
0.6932 Remote Similarity NPD2128 Phase 1
0.6919 Remote Similarity NPD4318 Clinical (unspecified phase)
0.6868 Remote Similarity NPD509 Phase 3
0.6837 Remote Similarity NPD774 Phase 3
0.6837 Remote Similarity NPD1871 Approved
0.6836 Remote Similarity NPD2660 Approved
0.6836 Remote Similarity NPD2662 Approved
0.6818 Remote Similarity NPD427 Approved
0.6818 Remote Similarity NPD162 Approved
0.6818 Remote Similarity NPD428 Approved
0.6818 Remote Similarity NPD426 Approved
0.6789 Remote Similarity NPD4441 Phase 2
0.6769 Remote Similarity NPD6577 Clinical (unspecified phase)
0.6739 Remote Similarity NPD761 Approved
0.6739 Remote Similarity NPD741 Approved
0.6739 Remote Similarity NPD2478 Clinical (unspecified phase)
0.6739 Remote Similarity NPD2392 Clinical (unspecified phase)
0.6734 Remote Similarity NPD6264 Discontinued
0.6667 Remote Similarity NPD703 Discontinued
0.6667 Remote Similarity NPD2818 Discontinued
0.665 Remote Similarity NPD4990 Clinical (unspecified phase)
0.6649 Remote Similarity NPD924 Discontinued
0.6632 Remote Similarity NPD1327 Discontinued
0.663 Remote Similarity NPD2927 Phase 3
0.6615 Remote Similarity NPD207 Discontinued
0.6597 Remote Similarity NPD702 Clinical (unspecified phase)
0.6597 Remote Similarity NPD717 Approved
0.6582 Remote Similarity NPD1043 Phase 3
0.6566 Remote Similarity NPD6265 Discontinued
0.6559 Remote Similarity NPD4213 Clinical (unspecified phase)
0.6558 Remote Similarity NPD2955 Approved
0.6558 Remote Similarity NPD2954 Approved
0.6513 Remote Similarity NPD2591 Phase 2
0.6508 Remote Similarity NPD494 Approved
0.6498 Remote Similarity NPD1910 Approved
0.6498 Remote Similarity NPD1911 Approved
0.649 Remote Similarity NPD3843 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1504 Discontinued
0.6477 Remote Similarity NPD461 Approved
0.6462 Remote Similarity NPD1744 Approved
0.6456 Remote Similarity NPD6403 Clinical (unspecified phase)
0.6455 Remote Similarity NPD1567 Clinical (unspecified phase)
0.6441 Remote Similarity NPD9254 Phase 3
0.6432 Remote Similarity NPD6171 Clinical (unspecified phase)
0.6425 Remote Similarity NPD1528 Clinical (unspecified phase)
0.6425 Remote Similarity NPD7834 Approved
0.6421 Remote Similarity NPD5996 Clinical (unspecified phase)
0.6417 Remote Similarity NPD3889 Approved
0.6406 Remote Similarity NPD1258 Discontinued
0.6398 Remote Similarity NPD1015 Phase 2
0.6398 Remote Similarity NPD1016 Phase 2
0.6398 Remote Similarity NPD2149 Clinical (unspecified phase)
0.6394 Remote Similarity NPD7981 Discontinued
0.6392 Remote Similarity NPD4649 Clinical (unspecified phase)
0.639 Remote Similarity NPD6308 Phase 1
0.6383 Remote Similarity NPD1215 Discontinued
0.6383 Remote Similarity NPD6794 Approved
0.6383 Remote Similarity NPD1601 Approved
0.6373 Remote Similarity NPD40 Phase 2
0.6373 Remote Similarity NPD5730 Phase 2
0.6368 Remote Similarity NPD3418 Clinical (unspecified phase)
0.6368 Remote Similarity NPD3848 Phase 2
0.6368 Remote Similarity NPD1259 Discontinued
0.6364 Remote Similarity NPD174 Discontinued
0.6351 Remote Similarity NPD2471 Approved
0.6351 Remote Similarity NPD2472 Approved
0.6345 Remote Similarity NPD2793 Discontinued
0.634 Remote Similarity NPD5962 Phase 2
0.633 Remote Similarity NPD1313 Approved
0.633 Remote Similarity NPD1333 Phase 3
0.6321 Remote Similarity NPD2931 Phase 1
0.6318 Remote Similarity NPD3485 Clinical (unspecified phase)
0.631 Remote Similarity NPD418 Approved
0.631 Remote Similarity NPD513 Approved
0.6304 Remote Similarity NPD3405 Phase 3
0.63 Remote Similarity NPD7709 Discontinued
0.6287 Remote Similarity NPD953 Approved
0.6284 Remote Similarity NPD2524 Discontinued
0.6282 Remote Similarity NPD8484 Phase 2
0.6278 Remote Similarity NPD1365 Approved
0.6278 Remote Similarity NPD9725 Approved
0.6278 Remote Similarity NPD1366 Approved
0.6278 Remote Similarity NPD1364 Approved
0.6276 Remote Similarity NPD2138 Approved
0.6276 Remote Similarity NPD2137 Approved
0.6269 Remote Similarity NPD5943 Clinical (unspecified phase)
0.6263 Remote Similarity NPD2409 Clinical (unspecified phase)
0.6263 Remote Similarity NPD4320 Clinical (unspecified phase)
0.6262 Remote Similarity NPD6145 Phase 1
0.6256 Remote Similarity NPD8261 Discontinued
0.6239 Remote Similarity NPD3331 Phase 3
0.6237 Remote Similarity NPD5013 Approved
0.6232 Remote Similarity NPD3015 Discontinued
0.6231 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6224 Remote Similarity NPD1895 Discontinued
0.6219 Remote Similarity NPD3419 Clinical (unspecified phase)
0.6218 Remote Similarity NPD7006 Approved
0.6204 Remote Similarity NPD6628 Discontinued
0.6201 Remote Similarity NPD1941 Approved
0.62 Remote Similarity NPD5646 Phase 2
0.6198 Remote Similarity NPD754 Clinical (unspecified phase)
0.6198 Remote Similarity NPD3347 Clinical (unspecified phase)
0.6197 Remote Similarity NPD2943 Clinical (unspecified phase)
0.6196 Remote Similarity NPD2103 Approved
0.6193 Remote Similarity NPD5105 Approved
0.6193 Remote Similarity NPD5106 Approved
0.6188 Remote Similarity NPD7722 Suspended
0.6188 Remote Similarity NPD2747 Clinical (unspecified phase)
0.6186 Remote Similarity NPD1556 Clinical (unspecified phase)
0.6181 Remote Similarity NPD3378 Clinical (unspecified phase)
0.6179 Remote Similarity NPD4495 Phase 1
0.6173 Remote Similarity NPD1873 Clinical (unspecified phase)
0.6173 Remote Similarity NPD1928 Discontinued
0.6168 Remote Similarity NPD5679 Clinical (unspecified phase)
0.6166 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6157 Remote Similarity NPD8256 Approved
0.6157 Remote Similarity NPD8258 Clinical (unspecified phase)
0.6157 Remote Similarity NPD8257 Approved
0.6146 Remote Similarity NPD1174 Phase 2
0.6146 Remote Similarity NPD2875 Clinical (unspecified phase)
0.6141 Remote Similarity NPD1029 Clinical (unspecified phase)
0.6141 Remote Similarity NPD1030 Approved
0.6141 Remote Similarity NPD1027 Approved
0.6138 Remote Similarity NPD2480 Clinical (unspecified phase)
0.6132 Remote Similarity NPD7409 Clinical (unspecified phase)
0.6122 Remote Similarity NPD2930 Clinical (unspecified phase)
0.6119 Remote Similarity NPD760 Approved
0.6117 Remote Similarity NPD2308 Clinical (unspecified phase)
0.6117 Remote Similarity NPD465 Clinical (unspecified phase)
0.6117 Remote Similarity NPD1042 Clinical (unspecified phase)
0.6116 Remote Similarity NPD2062 Phase 2
0.6101 Remote Similarity NPD5270 Discontinued
0.61 Remote Similarity NPD3913 Clinical (unspecified phase)
0.61 Remote Similarity NPD645 Clinical (unspecified phase)
0.6093 Remote Similarity NPD7276 Approved
0.6093 Remote Similarity NPD7277 Approved
0.6087 Remote Similarity NPD2104 Approved
0.6087 Remote Similarity NPD2102 Approved
0.6085 Remote Similarity NPD2026 Approved
0.6082 Remote Similarity NPD966 Clinical (unspecified phase)
0.6078 Remote Similarity NPD460 Discontinued
0.6078 Remote Similarity NPD2320 Discontinued
0.6071 Remote Similarity NPD1272 Clinical (unspecified phase)
0.6068 Remote Similarity NPD2880 Discontinued
0.6065 Remote Similarity NPD4447 Phase 2
0.6062 Remote Similarity NPD5412 Discontinued
0.6059 Remote Similarity NPD6626 Approved
0.6056 Remote Similarity NPD4472 Approved
0.6056 Remote Similarity NPD4471 Approved
0.6055 Remote Similarity NPD5129 Phase 3
0.6053 Remote Similarity NPD1122 Clinical (unspecified phase)
0.605 Remote Similarity NPD5438 Approved
0.605 Remote Similarity NPD5439 Approved
0.6048 Remote Similarity NPD6888 Discontinued
0.6047 Remote Similarity NPD2794 Discontinued
0.6042 Remote Similarity NPD3361 Phase 1
0.6038 Remote Similarity NPD5011 Clinical (unspecified phase)
0.6038 Remote Similarity NPD6328 Clinical (unspecified phase)
0.6038 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6031 Remote Similarity NPD6827 Clinical (unspecified phase)
0.6031 Remote Similarity NPD6828 Phase 2
0.603 Remote Similarity NPD952 Approved
0.6027 Remote Similarity NPD6508 Approved
0.602 Remote Similarity NPD5757 Discontinued
0.602 Remote Similarity NPD4940 Approved
0.602 Remote Similarity NPD3348 Phase 2
0.6019 Remote Similarity NPD2847 Phase 2
0.6019 Remote Similarity NPD2316 Clinical (unspecified phase)
0.601 Remote Similarity NPD9582 Phase 3
0.6009 Remote Similarity NPD8075 Discontinued
0.6 Remote Similarity NPD1404 Approved
0.6 Remote Similarity NPD1403 Approved
0.6 Remote Similarity NPD680 Discontinued
0.599 Remote Similarity NPD6224 Clinical (unspecified phase)
0.599 Remote Similarity NPD5269 Clinical (unspecified phase)
0.599 Remote Similarity NPD2009 Clinical (unspecified phase)
0.5989 Remote Similarity NPD1303 Phase 1
0.5982 Remote Similarity NPD3521 Phase 2
0.5978 Remote Similarity NPD2528 Approved
0.5973 Remote Similarity NPD4414 Discontinued
0.5973 Remote Similarity NPD5935 Discontinued
0.5973 Remote Similarity NPD8317 Phase 2
0.5973 Remote Similarity NPD8004 Discontinued
0.5973 Remote Similarity NPD8316 Phase 2
0.5972 Remote Similarity NPD8458 Clinical (unspecified phase)
0.597 Remote Similarity NPD1227 Phase 2
0.5962 Remote Similarity NPD4470 Phase 2
0.5961 Remote Similarity NPD2775 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