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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  Natural Product: NPC141789

*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
NPT91 Cell Line KB Homo sapiens ED50 = 2.13 ug ml-1 PMID[458519]
NPT91 Cell Line KB Homo sapiens pED50 = 5.68 n.a. PMID[458519]

☑ 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 NPC141789 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 NPC476028
1.0 High Similarity NPC171204
0.9726 High Similarity NPC270126
0.9595 High Similarity NPC281132
0.9452 High Similarity NPC97516
0.9437 High Similarity NPC295633
0.9437 High Similarity NPC58956
0.9437 High Similarity NPC269206
0.9306 High Similarity NPC140287
0.9306 High Similarity NPC476355
0.9296 High Similarity NPC163003
0.9221 High Similarity NPC473390
0.9221 High Similarity NPC169575
0.9221 High Similarity NPC131669
0.9221 High Similarity NPC40746
0.9211 High Similarity NPC24417
0.92 High Similarity NPC98557
0.92 High Similarity NPC167881
0.9103 High Similarity NPC158756
0.9103 High Similarity NPC476804
0.9091 High Similarity NPC229825
0.9054 High Similarity NPC123360
0.9054 High Similarity NPC235906
0.8987 High Similarity NPC255307
0.8987 High Similarity NPC470755
0.8974 High Similarity NPC59097
0.8961 High Similarity NPC281949
0.8961 High Similarity NPC141810
0.8961 High Similarity NPC301477
0.8961 High Similarity NPC25684
0.8933 High Similarity NPC474760
0.8919 High Similarity NPC155587
0.8875 High Similarity NPC475461
0.8875 High Similarity NPC305475
0.8875 High Similarity NPC469910
0.8875 High Similarity NPC50637
0.8861 High Similarity NPC96259
0.8861 High Similarity NPC141193
0.8861 High Similarity NPC191476
0.8861 High Similarity NPC114979
0.8816 High Similarity NPC471465
0.8816 High Similarity NPC196653
0.8816 High Similarity NPC93763
0.8816 High Similarity NPC108816
0.8767 High Similarity NPC129665
0.8765 High Similarity NPC266957
0.8734 High Similarity NPC474703
0.8732 High Similarity NPC194871
0.8718 High Similarity NPC52861
0.8701 High Similarity NPC178277
0.8701 High Similarity NPC617
0.8684 High Similarity NPC320630
0.8684 High Similarity NPC7563
0.8684 High Similarity NPC476794
0.8684 High Similarity NPC116177
0.8684 High Similarity NPC470240
0.8659 High Similarity NPC475819
0.8659 High Similarity NPC476805
0.8659 High Similarity NPC476803
0.8642 High Similarity NPC150755
0.8571 High Similarity NPC267231
0.8554 High Similarity NPC166919
0.8553 High Similarity NPC68819
0.85 High Similarity NPC116543
0.8493 Intermediate Similarity NPC88877
0.8493 Intermediate Similarity NPC476591
0.8481 Intermediate Similarity NPC471325
0.8452 Intermediate Similarity NPC474232
0.8452 Intermediate Similarity NPC469368
0.8452 Intermediate Similarity NPC144133
0.8452 Intermediate Similarity NPC179394
0.8452 Intermediate Similarity NPC475855
0.8452 Intermediate Similarity NPC473619
0.8442 Intermediate Similarity NPC187568
0.8442 Intermediate Similarity NPC57744
0.8442 Intermediate Similarity NPC65603
0.8442 Intermediate Similarity NPC41780
0.8434 Intermediate Similarity NPC473715
0.8421 Intermediate Similarity NPC138408
0.8421 Intermediate Similarity NPC193351
0.8421 Intermediate Similarity NPC226669
0.8415 Intermediate Similarity NPC107787
0.8395 Intermediate Similarity NPC115786
0.8395 Intermediate Similarity NPC159635
0.8375 Intermediate Similarity NPC173609
0.8356 Intermediate Similarity NPC470256
0.8353 Intermediate Similarity NPC473321
0.8333 Intermediate Similarity NPC151770
0.8333 Intermediate Similarity NPC128276
0.8293 Intermediate Similarity NPC78089
0.8293 Intermediate Similarity NPC165162
0.8272 Intermediate Similarity NPC475947
0.8272 Intermediate Similarity NPC318468
0.8256 Intermediate Similarity NPC288240
0.8256 Intermediate Similarity NPC162205
0.8256 Intermediate Similarity NPC475302
0.8256 Intermediate Similarity NPC125674
0.8256 Intermediate Similarity NPC295204
0.8256 Intermediate Similarity NPC228451
0.8256 Intermediate Similarity NPC475838
0.8256 Intermediate Similarity NPC165383
0.8256 Intermediate Similarity NPC273579
0.8161 Intermediate Similarity NPC473316
0.8161 Intermediate Similarity NPC471147
0.8161 Intermediate Similarity NPC473330
0.8161 Intermediate Similarity NPC474247
0.8161 Intermediate Similarity NPC140543
0.8148 Intermediate Similarity NPC89555
0.8118 Intermediate Similarity NPC474032
0.8095 Intermediate Similarity NPC231889
0.8082 Intermediate Similarity NPC248125
0.8072 Intermediate Similarity NPC21469
0.8072 Intermediate Similarity NPC215364
0.8072 Intermediate Similarity NPC50362
0.8072 Intermediate Similarity NPC38468
0.8072 Intermediate Similarity NPC319795
0.8068 Intermediate Similarity NPC475659
0.8068 Intermediate Similarity NPC471141
0.8068 Intermediate Similarity NPC471142
0.8068 Intermediate Similarity NPC477922
0.8052 Intermediate Similarity NPC48641
0.8052 Intermediate Similarity NPC15499
0.8052 Intermediate Similarity NPC474758
0.8052 Intermediate Similarity NPC117746
0.8052 Intermediate Similarity NPC294434
0.8052 Intermediate Similarity NPC259599
0.8049 Intermediate Similarity NPC170286
0.8049 Intermediate Similarity NPC272814
0.8049 Intermediate Similarity NPC250315
0.8025 Intermediate Similarity NPC42470
0.8023 Intermediate Similarity NPC80875
0.8023 Intermediate Similarity NPC312042
0.8023 Intermediate Similarity NPC475748
0.8 Intermediate Similarity NPC182550
0.8 Intermediate Similarity NPC472965
0.8 Intermediate Similarity NPC264227
0.8 Intermediate Similarity NPC89128
0.8 Intermediate Similarity NPC470239
0.8 Intermediate Similarity NPC470244
0.8 Intermediate Similarity NPC63649
0.8 Intermediate Similarity NPC19841
0.8 Intermediate Similarity NPC477302
0.7978 Intermediate Similarity NPC477921
0.7978 Intermediate Similarity NPC17585
0.7978 Intermediate Similarity NPC306041
0.7978 Intermediate Similarity NPC473859
0.7978 Intermediate Similarity NPC279621
0.7978 Intermediate Similarity NPC230800
0.7976 Intermediate Similarity NPC284902
0.7976 Intermediate Similarity NPC469483
0.7955 Intermediate Similarity NPC57405
0.7955 Intermediate Similarity NPC303942
0.7955 Intermediate Similarity NPC476267
0.7927 Intermediate Similarity NPC35556
0.7927 Intermediate Similarity NPC85772
0.7927 Intermediate Similarity NPC475690
0.7907 Intermediate Similarity NPC218927
0.7907 Intermediate Similarity NPC206001
0.7901 Intermediate Similarity NPC276356
0.7901 Intermediate Similarity NPC302426
0.7901 Intermediate Similarity NPC223904
0.7895 Intermediate Similarity NPC472955
0.7895 Intermediate Similarity NPC67183
0.7889 Intermediate Similarity NPC471140
0.7882 Intermediate Similarity NPC475703
0.7882 Intermediate Similarity NPC160138
0.7875 Intermediate Similarity NPC472960
0.7867 Intermediate Similarity NPC218477
0.7841 Intermediate Similarity NPC476300
0.7841 Intermediate Similarity NPC475912
0.7831 Intermediate Similarity NPC128429
0.7821 Intermediate Similarity NPC114727
0.7821 Intermediate Similarity NPC476590
0.7816 Intermediate Similarity NPC51004
0.7816 Intermediate Similarity NPC49342
0.7816 Intermediate Similarity NPC251385
0.7816 Intermediate Similarity NPC129419
0.7805 Intermediate Similarity NPC325031
0.7805 Intermediate Similarity NPC475481
0.7805 Intermediate Similarity NPC39411
0.7805 Intermediate Similarity NPC79277
0.7805 Intermediate Similarity NPC255580
0.7802 Intermediate Similarity NPC471144
0.7802 Intermediate Similarity NPC279561
0.7792 Intermediate Similarity NPC84038
0.7791 Intermediate Similarity NPC136879
0.7791 Intermediate Similarity NPC202672
0.7791 Intermediate Similarity NPC475902
0.7778 Intermediate Similarity NPC473980
0.7778 Intermediate Similarity NPC473981
0.7765 Intermediate Similarity NPC279859
0.7765 Intermediate Similarity NPC38576
0.7765 Intermediate Similarity NPC64153
0.7753 Intermediate Similarity NPC476596
0.7753 Intermediate Similarity NPC474338
0.7753 Intermediate Similarity NPC477131
0.775 Intermediate Similarity NPC10572
0.7727 Intermediate Similarity NPC150978
0.7727 Intermediate Similarity NPC30515
0.7727 Intermediate Similarity NPC70595

  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 NPC141789 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
0.8072 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1695 Approved
0.7294 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1694 Approved
0.7222 Intermediate Similarity NPD6698 Approved
0.7222 Intermediate Similarity NPD46 Approved
0.7209 Intermediate Similarity NPD7154 Phase 3
0.7093 Intermediate Similarity NPD5209 Approved
0.7059 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD5785 Approved
0.7013 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.69 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6867 Remote Similarity NPD8039 Approved
0.6854 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5363 Approved
0.6824 Remote Similarity NPD4271 Approved
0.6824 Remote Similarity NPD4268 Approved
0.6818 Remote Similarity NPD5362 Discontinued
0.6778 Remote Similarity NPD4249 Approved
0.6705 Remote Similarity NPD4269 Approved
0.6705 Remote Similarity NPD6435 Approved
0.6705 Remote Similarity NPD4270 Approved
0.6703 Remote Similarity NPD4250 Approved
0.6703 Remote Similarity NPD4251 Approved
0.6701 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD4252 Approved
0.6667 Remote Similarity NPD4821 Approved
0.6667 Remote Similarity NPD4819 Approved
0.6667 Remote Similarity NPD4820 Approved
0.6667 Remote Similarity NPD4822 Approved
0.6667 Remote Similarity NPD7838 Discovery
0.6596 Remote Similarity NPD7983 Approved
0.6593 Remote Similarity NPD5786 Approved
0.6591 Remote Similarity NPD5369 Approved
0.6538 Remote Similarity NPD6371 Approved
0.6477 Remote Similarity NPD5368 Approved
0.6437 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6927 Phase 3
0.6364 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6354 Remote Similarity NPD5778 Approved
0.6354 Remote Similarity NPD6399 Phase 3
0.6354 Remote Similarity NPD5779 Approved
0.6346 Remote Similarity NPD6686 Approved
0.6322 Remote Similarity NPD4756 Discovery
0.6321 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6289 Remote Similarity NPD5282 Discontinued
0.6264 Remote Similarity NPD5331 Approved
0.6264 Remote Similarity NPD5332 Approved
0.6237 Remote Similarity NPD6684 Approved
0.6237 Remote Similarity NPD7334 Approved
0.6237 Remote Similarity NPD6422 Discontinued
0.6237 Remote Similarity NPD7521 Approved
0.6237 Remote Similarity NPD7146 Approved
0.6237 Remote Similarity NPD6409 Approved
0.6237 Remote Similarity NPD5330 Approved
0.6222 Remote Similarity NPD4790 Discontinued
0.6211 Remote Similarity NPD5370 Suspended
0.6211 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6101 Approved
0.6196 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6162 Remote Similarity NPD7839 Suspended
0.6122 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6122 Remote Similarity NPD7900 Approved
0.6111 Remote Similarity NPD6053 Discontinued
0.6105 Remote Similarity NPD6903 Approved
0.6105 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6105 Remote Similarity NPD5737 Approved
0.6105 Remote Similarity NPD6672 Approved
0.6082 Remote Similarity NPD5693 Phase 1
0.6082 Remote Similarity NPD6411 Approved
0.6082 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6075 Remote Similarity NPD2067 Discontinued
0.604 Remote Similarity NPD7638 Approved
0.6036 Remote Similarity NPD7115 Discovery
0.6019 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6 Remote Similarity NPD6008 Approved
0.598 Remote Similarity NPD7639 Approved
0.598 Remote Similarity NPD6648 Approved
0.598 Remote Similarity NPD7640 Approved
0.5946 Remote Similarity NPD28 Approved
0.5946 Remote Similarity NPD29 Approved
0.5943 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5941 Remote Similarity NPD7902 Approved
0.5922 Remote Similarity NPD5344 Discontinued
0.5918 Remote Similarity NPD7637 Suspended
0.5904 Remote Similarity NPD6108 Clinical (unspecified phase)
0.59 Remote Similarity NPD5695 Phase 3
0.59 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5696 Approved
0.5876 Remote Similarity NPD6051 Approved
0.5875 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5854 Remote Similarity NPD3197 Phase 1
0.5854 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5833 Remote Similarity NPD2182 Approved
0.5833 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5826 Remote Similarity NPD8513 Phase 3
0.5826 Remote Similarity NPD8516 Approved
0.5826 Remote Similarity NPD8515 Approved
0.5826 Remote Similarity NPD8517 Approved
0.5816 Remote Similarity NPD5207 Approved
0.58 Remote Similarity NPD7748 Approved
0.5794 Remote Similarity NPD5697 Approved
0.5789 Remote Similarity NPD3172 Approved
0.5784 Remote Similarity NPD6083 Phase 2
0.5784 Remote Similarity NPD6084 Phase 2
0.578 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5753 Remote Similarity NPD5343 Approved
0.5741 Remote Similarity NPD6881 Approved
0.5741 Remote Similarity NPD6899 Approved
0.5732 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5727 Remote Similarity NPD6649 Approved
0.5727 Remote Similarity NPD2204 Approved
0.5727 Remote Similarity NPD6650 Approved
0.5714 Remote Similarity NPD3196 Approved
0.5714 Remote Similarity NPD6673 Approved
0.5714 Remote Similarity NPD7331 Phase 2
0.5714 Remote Similarity NPD3195 Phase 2
0.5714 Remote Similarity NPD9298 Approved
0.5714 Remote Similarity NPD4266 Approved
0.5714 Remote Similarity NPD6904 Approved
0.5714 Remote Similarity NPD3194 Approved
0.5714 Remote Similarity NPD6080 Approved
0.5701 Remote Similarity NPD7128 Approved
0.5701 Remote Similarity NPD6402 Approved
0.5701 Remote Similarity NPD6675 Approved
0.5701 Remote Similarity NPD5739 Approved
0.5694 Remote Similarity NPD3174 Discontinued
0.5688 Remote Similarity NPD6014 Approved
0.5688 Remote Similarity NPD6373 Approved
0.5688 Remote Similarity NPD6013 Approved
0.5688 Remote Similarity NPD6372 Approved
0.5688 Remote Similarity NPD6012 Approved
0.5688 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5686 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5684 Remote Similarity NPD3668 Phase 3
0.567 Remote Similarity NPD3573 Approved
0.566 Remote Similarity NPD6647 Phase 2
0.5657 Remote Similarity NPD5692 Phase 3
0.5648 Remote Similarity NPD5701 Approved
0.5644 Remote Similarity NPD6001 Approved
0.5638 Remote Similarity NPD3667 Approved
0.5636 Remote Similarity NPD7102 Approved
0.5636 Remote Similarity NPD6883 Approved
0.5636 Remote Similarity NPD7290 Approved
0.5612 Remote Similarity NPD5208 Approved
0.56 Remote Similarity NPD7515 Phase 2
0.56 Remote Similarity NPD5281 Approved
0.56 Remote Similarity NPD8034 Phase 2
0.56 Remote Similarity NPD5694 Approved
0.56 Remote Similarity NPD8035 Phase 2
0.56 Remote Similarity NPD5284 Approved
0.56 Remote Similarity NPD6050 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