Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC27610

*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
NPT1077 Organism Drosophila melanogaster Drosophila melanogaster LD50 = 0.0 umol/ml PMID[555699]
NPT1077 Organism Drosophila melanogaster Drosophila melanogaster mortality = 0.11 % PMID[555699]
NPT1077 Organism Drosophila melanogaster Drosophila melanogaster mortality = 0.0 % PMID[555699]

☑ 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 NPC27610 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 NPC56905
0.9298 High Similarity NPC127582
0.9153 High Similarity NPC475124
0.9153 High Similarity NPC285371
0.9123 High Similarity NPC472304
0.9123 High Similarity NPC276764
0.8772 High Similarity NPC115385
0.8571 High Similarity NPC310992
0.8571 High Similarity NPC260474
0.8571 High Similarity NPC188292
0.8525 High Similarity NPC6697
0.8525 High Similarity NPC469662
0.8519 High Similarity NPC116906
0.85 High Similarity NPC213152
0.8448 Intermediate Similarity NPC192427
0.8438 Intermediate Similarity NPC139397
0.8393 Intermediate Similarity NPC268564
0.8387 Intermediate Similarity NPC251118
0.8364 Intermediate Similarity NPC236623
0.8361 Intermediate Similarity NPC197238
0.8361 Intermediate Similarity NPC288253
0.8361 Intermediate Similarity NPC165695
0.8361 Intermediate Similarity NPC202118
0.8308 Intermediate Similarity NPC307176
0.8308 Intermediate Similarity NPC260040
0.8308 Intermediate Similarity NPC2634
0.8308 Intermediate Similarity NPC282593
0.8308 Intermediate Similarity NPC35734
0.8308 Intermediate Similarity NPC265782
0.8308 Intermediate Similarity NPC251929
0.8308 Intermediate Similarity NPC159577
0.8305 Intermediate Similarity NPC308108
0.8305 Intermediate Similarity NPC170799
0.8281 Intermediate Similarity NPC87141
0.8281 Intermediate Similarity NPC155198
0.8226 Intermediate Similarity NPC212210
0.8197 Intermediate Similarity NPC60565
0.8182 Intermediate Similarity NPC32351
0.8182 Intermediate Similarity NPC190035
0.8182 Intermediate Similarity NPC474562
0.8182 Intermediate Similarity NPC115023
0.8182 Intermediate Similarity NPC54123
0.8154 Intermediate Similarity NPC256846
0.8125 Intermediate Similarity NPC4370
0.8125 Intermediate Similarity NPC290350
0.8103 Intermediate Similarity NPC200258
0.807 Intermediate Similarity NPC474141
0.8065 Intermediate Similarity NPC472306
0.806 Intermediate Similarity NPC109576
0.806 Intermediate Similarity NPC303613
0.806 Intermediate Similarity NPC470044
0.806 Intermediate Similarity NPC251705
0.806 Intermediate Similarity NPC130016
0.806 Intermediate Similarity NPC474228
0.806 Intermediate Similarity NPC180015
0.806 Intermediate Similarity NPC470045
0.806 Intermediate Similarity NPC56747
0.8036 Intermediate Similarity NPC64866
0.8 Intermediate Similarity NPC142754
0.8 Intermediate Similarity NPC311852
0.8 Intermediate Similarity NPC94991
0.8 Intermediate Similarity NPC266295
0.8 Intermediate Similarity NPC20610
0.8 Intermediate Similarity NPC82477
0.8 Intermediate Similarity NPC39157
0.8 Intermediate Similarity NPC296697
0.7969 Intermediate Similarity NPC323005
0.7963 Intermediate Similarity NPC14917
0.7963 Intermediate Similarity NPC236355
0.7963 Intermediate Similarity NPC4079
0.7937 Intermediate Similarity NPC4638
0.7931 Intermediate Similarity NPC250539
0.791 Intermediate Similarity NPC234707
0.791 Intermediate Similarity NPC84790
0.791 Intermediate Similarity NPC225467
0.7879 Intermediate Similarity NPC286814
0.7879 Intermediate Similarity NPC182815
0.7869 Intermediate Similarity NPC285594
0.7869 Intermediate Similarity NPC259261
0.7869 Intermediate Similarity NPC96551
0.7857 Intermediate Similarity NPC58970
0.7857 Intermediate Similarity NPC176819
0.7857 Intermediate Similarity NPC163984
0.7846 Intermediate Similarity NPC475523
0.7846 Intermediate Similarity NPC220210
0.7846 Intermediate Similarity NPC20181
0.7826 Intermediate Similarity NPC65650
0.7826 Intermediate Similarity NPC476346
0.7826 Intermediate Similarity NPC293803
0.7826 Intermediate Similarity NPC473171
0.7818 Intermediate Similarity NPC91962
0.7812 Intermediate Similarity NPC470329
0.7797 Intermediate Similarity NPC275472
0.7778 Intermediate Similarity NPC32285
0.7761 Intermediate Similarity NPC246722
0.7761 Intermediate Similarity NPC151045
0.7759 Intermediate Similarity NPC23117
0.7742 Intermediate Similarity NPC25853
0.7714 Intermediate Similarity NPC69408
0.7714 Intermediate Similarity NPC1254
0.7714 Intermediate Similarity NPC180886
0.7705 Intermediate Similarity NPC60772
0.7705 Intermediate Similarity NPC30215
0.7681 Intermediate Similarity NPC309852
0.7681 Intermediate Similarity NPC329866
0.7681 Intermediate Similarity NPC474796
0.7681 Intermediate Similarity NPC255021
0.7681 Intermediate Similarity NPC474797
0.7667 Intermediate Similarity NPC473733
0.7667 Intermediate Similarity NPC20603
0.7647 Intermediate Similarity NPC305501
0.7647 Intermediate Similarity NPC223187
0.7647 Intermediate Similarity NPC21944
0.7647 Intermediate Similarity NPC5701
0.7647 Intermediate Similarity NPC181204
0.7647 Intermediate Similarity NPC133253
0.7647 Intermediate Similarity NPC470078
0.7627 Intermediate Similarity NPC5626
0.7619 Intermediate Similarity NPC97322
0.7606 Intermediate Similarity NPC257666
0.7606 Intermediate Similarity NPC472300
0.7606 Intermediate Similarity NPC197659
0.7606 Intermediate Similarity NPC266193
0.7586 Intermediate Similarity NPC22182
0.7576 Intermediate Similarity NPC193770
0.7544 Intermediate Similarity NPC228776
0.7541 Intermediate Similarity NPC267626
0.7541 Intermediate Similarity NPC193695
0.7541 Intermediate Similarity NPC230823
0.7541 Intermediate Similarity NPC55004
0.7541 Intermediate Similarity NPC49575
0.7536 Intermediate Similarity NPC474488
0.75 Intermediate Similarity NPC214770
0.75 Intermediate Similarity NPC275494
0.75 Intermediate Similarity NPC477856
0.75 Intermediate Similarity NPC469996
0.75 Intermediate Similarity NPC178852
0.75 Intermediate Similarity NPC471409
0.75 Intermediate Similarity NPC167256
0.75 Intermediate Similarity NPC189485
0.75 Intermediate Similarity NPC115515
0.7465 Intermediate Similarity NPC469793
0.7465 Intermediate Similarity NPC40353
0.7465 Intermediate Similarity NPC263582
0.7465 Intermediate Similarity NPC469796
0.746 Intermediate Similarity NPC270042
0.7458 Intermediate Similarity NPC14002
0.7458 Intermediate Similarity NPC37644
0.7458 Intermediate Similarity NPC295777
0.7458 Intermediate Similarity NPC296311
0.7458 Intermediate Similarity NPC69898
0.7429 Intermediate Similarity NPC470299
0.7429 Intermediate Similarity NPC211641
0.7429 Intermediate Similarity NPC20025
0.7429 Intermediate Similarity NPC219232
0.7429 Intermediate Similarity NPC128346
0.7424 Intermediate Similarity NPC176171
0.7424 Intermediate Similarity NPC92327
0.7414 Intermediate Similarity NPC27438
0.7397 Intermediate Similarity NPC90965
0.7397 Intermediate Similarity NPC27817
0.7397 Intermediate Similarity NPC170793
0.7397 Intermediate Similarity NPC281138
0.7385 Intermediate Similarity NPC473902
0.7385 Intermediate Similarity NPC150162
0.7361 Intermediate Similarity NPC97377
0.7361 Intermediate Similarity NPC165711
0.7344 Intermediate Similarity NPC475795
0.7333 Intermediate Similarity NPC202850
0.7333 Intermediate Similarity NPC209431
0.7333 Intermediate Similarity NPC100809
0.7333 Intermediate Similarity NPC63396
0.7324 Intermediate Similarity NPC255650
0.7313 Intermediate Similarity NPC176107
0.7302 Intermediate Similarity NPC143834
0.7297 Intermediate Similarity NPC108955
0.7297 Intermediate Similarity NPC2482
0.7297 Intermediate Similarity NPC474509
0.7297 Intermediate Similarity NPC172013
0.7297 Intermediate Similarity NPC476809
0.7286 Intermediate Similarity NPC247586
0.7273 Intermediate Similarity NPC268039
0.7273 Intermediate Similarity NPC25771
0.726 Intermediate Similarity NPC62336
0.726 Intermediate Similarity NPC74410
0.7246 Intermediate Similarity NPC40574
0.7222 Intermediate Similarity NPC19907
0.7222 Intermediate Similarity NPC472305
0.7222 Intermediate Similarity NPC92080
0.7222 Intermediate Similarity NPC110725
0.7222 Intermediate Similarity NPC186554
0.7222 Intermediate Similarity NPC151622
0.7222 Intermediate Similarity NPC7629
0.7222 Intermediate Similarity NPC76966
0.7222 Intermediate Similarity NPC470525
0.72 Intermediate Similarity NPC471898
0.72 Intermediate Similarity NPC477372
0.72 Intermediate Similarity NPC44963
0.72 Intermediate Similarity NPC278459
0.72 Intermediate Similarity NPC474085

  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 NPC27610 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
0.8438 Intermediate Similarity NPD4137 Phase 3
0.8308 Intermediate Similarity NPD4747 Approved
0.8308 Intermediate Similarity NPD4691 Approved
0.8305 Intermediate Similarity NPD287 Approved
0.8 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD4058 Approved
0.7941 Intermediate Similarity NPD5733 Approved
0.7941 Intermediate Similarity NPD4687 Approved
0.791 Intermediate Similarity NPD5276 Approved
0.7105 Intermediate Similarity NPD4221 Approved
0.7105 Intermediate Similarity NPD4223 Phase 3
0.7067 Intermediate Similarity NPD4695 Discontinued
0.7027 Intermediate Similarity NPD3617 Approved
0.7013 Intermediate Similarity NPD3527 Clinical (unspecified phase)
0.6974 Remote Similarity NPD8028 Phase 2
0.6923 Remote Similarity NPD3665 Phase 1
0.6923 Remote Similarity NPD3133 Approved
0.6923 Remote Similarity NPD4197 Approved
0.6923 Remote Similarity NPD3666 Approved
0.6912 Remote Similarity NPD7331 Phase 2
0.6835 Remote Similarity NPD5329 Approved
0.6765 Remote Similarity NPD7341 Phase 2
0.675 Remote Similarity NPD3618 Phase 1
0.675 Remote Similarity NPD4519 Discontinued
0.675 Remote Similarity NPD4690 Approved
0.675 Remote Similarity NPD4693 Phase 3
0.675 Remote Similarity NPD5205 Approved
0.675 Remote Similarity NPD7146 Approved
0.675 Remote Similarity NPD7521 Approved
0.675 Remote Similarity NPD4694 Approved
0.675 Remote Similarity NPD7334 Approved
0.675 Remote Similarity NPD4138 Approved
0.675 Remote Similarity NPD5280 Approved
0.675 Remote Similarity NPD6409 Approved
0.675 Remote Similarity NPD4688 Approved
0.675 Remote Similarity NPD4623 Approved
0.675 Remote Similarity NPD4689 Approved
0.675 Remote Similarity NPD6684 Approved
0.675 Remote Similarity NPD5690 Phase 2
0.675 Remote Similarity NPD5330 Approved
0.6667 Remote Similarity NPD3667 Approved
0.6667 Remote Similarity NPD3573 Approved
0.6585 Remote Similarity NPD6672 Approved
0.6585 Remote Similarity NPD6903 Approved
0.6585 Remote Similarity NPD5737 Approved
0.6585 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6585 Remote Similarity NPD5208 Approved
0.6543 Remote Similarity NPD5279 Phase 3
0.6543 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6506 Remote Similarity NPD6673 Approved
0.6506 Remote Similarity NPD6904 Approved
0.6506 Remote Similarity NPD6080 Approved
0.6506 Remote Similarity NPD4753 Phase 2
0.6506 Remote Similarity NPD5328 Approved
0.65 Remote Similarity NPD3668 Phase 3
0.65 Remote Similarity NPD4786 Approved
0.6429 Remote Similarity NPD5207 Approved
0.6429 Remote Similarity NPD5692 Phase 3
0.642 Remote Similarity NPD1694 Approved
0.641 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6406 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6353 Remote Similarity NPD5281 Approved
0.6353 Remote Similarity NPD6079 Approved
0.6353 Remote Similarity NPD5694 Approved
0.6353 Remote Similarity NPD6050 Approved
0.6353 Remote Similarity NPD5693 Phase 1
0.6353 Remote Similarity NPD5284 Approved
0.6353 Remote Similarity NPD7515 Phase 2
0.6341 Remote Similarity NPD6098 Approved
0.6329 Remote Similarity NPD4139 Approved
0.6329 Remote Similarity NPD4692 Approved
0.6324 Remote Similarity NPD4193 Approved
0.6324 Remote Similarity NPD4194 Approved
0.6324 Remote Similarity NPD4191 Approved
0.6324 Remote Similarity NPD4192 Approved
0.631 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6282 Remote Similarity NPD4195 Approved
0.6279 Remote Similarity NPD4202 Approved
0.625 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6235 Remote Similarity NPD4096 Approved
0.6207 Remote Similarity NPD6001 Approved
0.6207 Remote Similarity NPD7900 Approved
0.6207 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6207 Remote Similarity NPD7748 Approved
0.619 Remote Similarity NPD4518 Approved
0.6136 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5210 Approved
0.6136 Remote Similarity NPD4629 Approved
0.6136 Remote Similarity NPD5695 Phase 3
0.6092 Remote Similarity NPD5133 Approved
0.6067 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5222 Approved
0.6067 Remote Similarity NPD5221 Approved
0.6067 Remote Similarity NPD4697 Phase 3
0.6034 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6 Remote Similarity NPD3495 Discontinued
0.6 Remote Similarity NPD319 Phase 1
0.6 Remote Similarity NPD6083 Phase 2
0.6 Remote Similarity NPD5173 Approved
0.6 Remote Similarity NPD6084 Phase 2
0.6 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6 Remote Similarity NPD7902 Approved
0.6 Remote Similarity NPD4755 Approved
0.5976 Remote Similarity NPD4788 Approved
0.5974 Remote Similarity NPD8039 Approved
0.5972 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5968 Remote Similarity NPD8262 Approved
0.5955 Remote Similarity NPD5654 Approved
0.5934 Remote Similarity NPD5696 Approved
0.5909 Remote Similarity NPD7631 Approved
0.5909 Remote Similarity NPD6399 Phase 3
0.5902 Remote Similarity NPD345 Approved
0.5902 Remote Similarity NPD344 Approved
0.5902 Remote Similarity NPD343 Approved
0.5889 Remote Similarity NPD7614 Phase 1
0.5889 Remote Similarity NPD7732 Phase 3
0.587 Remote Similarity NPD4696 Approved
0.587 Remote Similarity NPD5285 Approved
0.587 Remote Similarity NPD4700 Approved
0.587 Remote Similarity NPD5286 Approved
0.5824 Remote Similarity NPD5959 Approved
0.5821 Remote Similarity NPD4219 Approved
0.5806 Remote Similarity NPD5223 Approved
0.5795 Remote Similarity NPD7609 Phase 3
0.5789 Remote Similarity NPD5783 Phase 3
0.5789 Remote Similarity NPD4243 Approved
0.5745 Remote Similarity NPD4633 Approved
0.5745 Remote Similarity NPD5091 Approved
0.5745 Remote Similarity NPD5224 Approved
0.5745 Remote Similarity NPD5226 Approved
0.5745 Remote Similarity NPD5211 Phase 2
0.5745 Remote Similarity NPD5225 Approved
0.5698 Remote Similarity NPD650 Approved
0.5694 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5684 Remote Similarity NPD5174 Approved
0.5684 Remote Similarity NPD6052 Approved
0.5684 Remote Similarity NPD5175 Approved
0.5684 Remote Similarity NPD4754 Approved
0.5647 Remote Similarity NPD1696 Phase 3
0.5641 Remote Similarity NPD4784 Approved
0.5641 Remote Similarity NPD4785 Approved
0.5625 Remote Similarity NPD5141 Approved
0.561 Remote Similarity NPD1507 Clinical (unspecified phase)

  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