Structure

Physi-Chem Properties

Molecular Weight:  383.21
Volume:  390.637
LogP:  1.818
LogD:  1.195
LogS:  -4.33
# Rotatable Bonds:  2
TPSA:  63.68
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  7
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.651
Synthetic Accessibility Score:  7.35
Fsp3:  0.783
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.224
MDCK Permeability:  2.3578681066283025e-05
Pgp-inhibitor:  0.194
Pgp-substrate:  0.292
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.008
30% Bioavailability (F30%):  0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.13
Plasma Protein Binding (PPB):  40.69951248168945%
Volume Distribution (VD):  0.722
Pgp-substrate:  55.05983352661133%

ADMET: Metabolism

CYP1A2-inhibitor:  0.013
CYP1A2-substrate:  0.085
CYP2C19-inhibitor:  0.019
CYP2C19-substrate:  0.896
CYP2C9-inhibitor:  0.014
CYP2C9-substrate:  0.077
CYP2D6-inhibitor:  0.194
CYP2D6-substrate:  0.756
CYP3A4-inhibitor:  0.392
CYP3A4-substrate:  0.595

ADMET: Excretion

Clearance (CL):  4.263
Half-life (T1/2):  0.598

ADMET: Toxicity

hERG Blockers:  0.077
Human Hepatotoxicity (H-HT):  0.593
Drug-inuced Liver Injury (DILI):  0.215
AMES Toxicity:  0.033
Rat Oral Acute Toxicity:  0.633
Maximum Recommended Daily Dose:  0.974
Skin Sensitization:  0.203
Carcinogencity:  0.079
Eye Corrosion:  0.003
Eye Irritation:  0.012
Respiratory Toxicity:  0.944

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC135431

Natural Product ID:  NPC135431
Common Name*:   Panicutine
IUPAC Name:   n.a.
Synonyms:   Panicutine
Standard InCHIKey:  CKNLFSFBGRRFCB-OETVPYRWSA-N
Standard InCHI:  InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1
SMILES:  C=C1C[C@@]23CC(=O)[C@@H]4[C@@]5(C)C[C@@H](C[C@]64[C@@H]2C[C@@H]1C(=O)[C@@H]3[C@H]6N(C)C5)OC(=O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL518069
PubChem CID:   44566630
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001551] Diterpenoids
          • [CHEMONTID:0003401] Villanovane, atisane, trachylobane or helvifulvane diterpenoids
            • [CHEMONTID:0002738] Atisane diterpenoids

*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
NPO24934 Aconitum paniculatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. DOI[10.1002/hlca.19820650130]
NPO27903 Delphinium denudatum Species Ranunculaceae Eukaryota n.a. root n.a. PMID[9170290]
NPO27903 Delphinium denudatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27903 Delphinium denudatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27903 Delphinium denudatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24934 Aconitum paniculatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ 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
NPT3617 Organism Pseudallescheria boydii Pseudallescheria boydii MIC = 75.0 ug.mL-1 PMID[500135]
NPT21 Organism Aspergillus niger Aspergillus niger MIC = 125.0 ug.mL-1 PMID[500135]
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum MIC = 200.0 ug.mL-1 PMID[500135]
NPT4541 Organism Pleurotus ostreatus Pleurotus ostreatus MIC = 125.0 ug.mL-1 PMID[500135]

☑ 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 NPC135431 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
0.9906 High Similarity NPC209252
0.728 Intermediate Similarity NPC238323
0.7179 Intermediate Similarity NPC475239
0.7037 Intermediate Similarity NPC98270
0.7027 Intermediate Similarity NPC312637
0.7016 Intermediate Similarity NPC470538
0.7 Intermediate Similarity NPC470535
0.6992 Remote Similarity NPC477963
0.6991 Remote Similarity NPC303863
0.6975 Remote Similarity NPC86906
0.6944 Remote Similarity NPC475509
0.6942 Remote Similarity NPC470536
0.6897 Remote Similarity NPC220111
0.6847 Remote Similarity NPC4309
0.6833 Remote Similarity NPC195841
0.6833 Remote Similarity NPC233256
0.6818 Remote Similarity NPC471042
0.6807 Remote Similarity NPC97336
0.6786 Remote Similarity NPC11611
0.6757 Remote Similarity NPC33768
0.6754 Remote Similarity NPC224060
0.6754 Remote Similarity NPC475061
0.6754 Remote Similarity NPC244356
0.6748 Remote Similarity NPC63511
0.6744 Remote Similarity NPC476504
0.6727 Remote Similarity NPC474971
0.6723 Remote Similarity NPC476755
0.672 Remote Similarity NPC106479
0.672 Remote Similarity NPC478137
0.6718 Remote Similarity NPC476503
0.6698 Remote Similarity NPC63020
0.6696 Remote Similarity NPC474719
0.6695 Remote Similarity NPC128698
0.6695 Remote Similarity NPC239768
0.6694 Remote Similarity NPC79238
0.6692 Remote Similarity NPC212106
0.6667 Remote Similarity NPC471901
0.6667 Remote Similarity NPC145501
0.6667 Remote Similarity NPC470230
0.6667 Remote Similarity NPC12774
0.6667 Remote Similarity NPC2783
0.6667 Remote Similarity NPC160506
0.6639 Remote Similarity NPC474348
0.6638 Remote Similarity NPC174117
0.6638 Remote Similarity NPC266431
0.6617 Remote Similarity NPC280903
0.6613 Remote Similarity NPC470528
0.6613 Remote Similarity NPC470533
0.6613 Remote Similarity NPC470529
0.6613 Remote Similarity NPC470531
0.6613 Remote Similarity NPC470530
0.6613 Remote Similarity NPC470532
0.6613 Remote Similarity NPC470527
0.6612 Remote Similarity NPC119329
0.6609 Remote Similarity NPC294263
0.6609 Remote Similarity NPC287118
0.6609 Remote Similarity NPC473690
0.6609 Remote Similarity NPC471902
0.6607 Remote Similarity NPC264005
0.6607 Remote Similarity NPC269360
0.6587 Remote Similarity NPC28224
0.6581 Remote Similarity NPC470387
0.6577 Remote Similarity NPC294438
0.6577 Remote Similarity NPC264317
0.6574 Remote Similarity NPC304194
0.6567 Remote Similarity NPC478136
0.656 Remote Similarity NPC470534
0.6552 Remote Similarity NPC475118
0.6549 Remote Similarity NPC16377
0.6545 Remote Similarity NPC471037
0.6532 Remote Similarity NPC274895
0.6532 Remote Similarity NPC218602
0.6525 Remote Similarity NPC23680
0.6525 Remote Similarity NPC226986
0.6522 Remote Similarity NPC250753
0.6522 Remote Similarity NPC475416
0.6522 Remote Similarity NPC218301
0.6508 Remote Similarity NPC124358
0.6504 Remote Similarity NPC46981
0.65 Remote Similarity NPC295276
0.6496 Remote Similarity NPC470229
0.6496 Remote Similarity NPC98639
0.6496 Remote Similarity NPC470232
0.6493 Remote Similarity NPC470537
0.6491 Remote Similarity NPC213832
0.6491 Remote Similarity NPC247312
0.6491 Remote Similarity NPC220498
0.6491 Remote Similarity NPC57954
0.6491 Remote Similarity NPC271974
0.6491 Remote Similarity NPC471043
0.6486 Remote Similarity NPC109512
0.6481 Remote Similarity NPC471475
0.6481 Remote Similarity NPC305835
0.6475 Remote Similarity NPC474558
0.6471 Remote Similarity NPC91604
0.6471 Remote Similarity NPC288
0.6471 Remote Similarity NPC109059
0.6462 Remote Similarity NPC35037
0.646 Remote Similarity NPC162107
0.646 Remote Similarity NPC4643
0.646 Remote Similarity NPC57469
0.646 Remote Similarity NPC46912
0.6441 Remote Similarity NPC29410
0.6441 Remote Similarity NPC317573
0.6441 Remote Similarity NPC200054
0.6441 Remote Similarity NPC289140
0.6441 Remote Similarity NPC329910
0.6441 Remote Similarity NPC111684
0.6441 Remote Similarity NPC104568
0.6441 Remote Similarity NPC13949
0.6441 Remote Similarity NPC58052
0.6435 Remote Similarity NPC169933
0.6429 Remote Similarity NPC201655
0.6429 Remote Similarity NPC75810
0.6412 Remote Similarity NPC88190
0.641 Remote Similarity NPC470386
0.641 Remote Similarity NPC470385
0.6404 Remote Similarity NPC471900
0.6404 Remote Similarity NPC474845
0.6396 Remote Similarity NPC170862
0.6396 Remote Similarity NPC472743
0.6396 Remote Similarity NPC475726
0.6396 Remote Similarity NPC473742
0.6393 Remote Similarity NPC139347
0.6393 Remote Similarity NPC216114
0.6387 Remote Similarity NPC96839
0.6387 Remote Similarity NPC10864
0.6387 Remote Similarity NPC469810
0.6387 Remote Similarity NPC470425
0.6385 Remote Similarity NPC476952
0.6379 Remote Similarity NPC476934
0.6379 Remote Similarity NPC211403
0.6379 Remote Similarity NPC198242
0.6378 Remote Similarity NPC476498
0.6372 Remote Similarity NPC10005
0.6372 Remote Similarity NPC91525
0.6372 Remote Similarity NPC329943
0.6372 Remote Similarity NPC9892
0.6371 Remote Similarity NPC476756
0.6371 Remote Similarity NPC244982
0.6364 Remote Similarity NPC71706
0.6356 Remote Similarity NPC280877
0.6348 Remote Similarity NPC474679
0.6348 Remote Similarity NPC475049
0.6341 Remote Similarity NPC98603
0.6341 Remote Similarity NPC212874
0.6341 Remote Similarity NPC84928
0.6339 Remote Similarity NPC474233
0.6339 Remote Similarity NPC474482
0.6339 Remote Similarity NPC475745
0.6333 Remote Similarity NPC471038
0.6333 Remote Similarity NPC162459
0.6333 Remote Similarity NPC28864
0.6333 Remote Similarity NPC89099
0.6333 Remote Similarity NPC472028
0.6333 Remote Similarity NPC38471
0.6333 Remote Similarity NPC38296
0.6333 Remote Similarity NPC98837
0.6333 Remote Similarity NPC474793
0.6333 Remote Similarity NPC20479
0.633 Remote Similarity NPC192744
0.6325 Remote Similarity NPC291373
0.6325 Remote Similarity NPC475700
0.6306 Remote Similarity NPC30583
0.6306 Remote Similarity NPC61107
0.6306 Remote Similarity NPC289486
0.6306 Remote Similarity NPC476935
0.6293 Remote Similarity NPC471896
0.6293 Remote Similarity NPC113989
0.6293 Remote Similarity NPC20388
0.6293 Remote Similarity NPC474728
0.6293 Remote Similarity NPC120840
0.629 Remote Similarity NPC278628
0.629 Remote Similarity NPC231530
0.629 Remote Similarity NPC475571
0.6283 Remote Similarity NPC292553
0.6281 Remote Similarity NPC94906
0.6281 Remote Similarity NPC293866
0.6279 Remote Similarity NPC476499
0.6273 Remote Similarity NPC164999
0.6273 Remote Similarity NPC170038
0.6271 Remote Similarity NPC277399
0.6271 Remote Similarity NPC47853
0.6271 Remote Similarity NPC474529
0.6271 Remote Similarity NPC74751
0.6261 Remote Similarity NPC56413
0.6261 Remote Similarity NPC255176
0.6261 Remote Similarity NPC224145
0.626 Remote Similarity NPC98765
0.626 Remote Similarity NPC470310
0.626 Remote Similarity NPC266
0.625 Remote Similarity NPC473456
0.625 Remote Similarity NPC216904
0.625 Remote Similarity NPC5280
0.625 Remote Similarity NPC317654
0.625 Remote Similarity NPC40608
0.625 Remote Similarity NPC96010
0.625 Remote Similarity NPC43747
0.624 Remote Similarity NPC186054
0.6239 Remote Similarity NPC285184

  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 NPC135431 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
0.7265 Intermediate Similarity NPD6920 Discontinued
0.7018 Intermediate Similarity NPD5349 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8077 Approved
0.6774 Remote Similarity NPD8078 Approved
0.6694 Remote Similarity NPD8040 Discontinued
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD8035 Phase 2
0.6589 Remote Similarity NPD7519 Approved
0.6589 Remote Similarity NPD7517 Approved
0.6589 Remote Similarity NPD7518 Approved
0.6577 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6529 Remote Similarity NPD7911 Approved
0.6529 Remote Similarity NPD7986 Approved
0.6529 Remote Similarity NPD7912 Approved
0.6529 Remote Similarity NPD7987 Approved
0.6489 Remote Similarity NPD6909 Approved
0.6489 Remote Similarity NPD6908 Approved
0.6452 Remote Similarity NPD6415 Discontinued
0.6371 Remote Similarity NPD7990 Approved
0.6371 Remote Similarity NPD7989 Approved
0.6371 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6357 Remote Similarity NPD7755 Approved
0.6357 Remote Similarity NPD7754 Approved
0.6271 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7748 Approved
0.6271 Remote Similarity NPD7900 Approved
0.6261 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6204 Remote Similarity NPD8336 Approved
0.6204 Remote Similarity NPD8337 Approved
0.6202 Remote Similarity NPD8298 Phase 2
0.6186 Remote Similarity NPD6399 Phase 3
0.6121 Remote Similarity NPD6672 Approved
0.6121 Remote Similarity NPD5737 Approved
0.6116 Remote Similarity NPD7902 Approved
0.6115 Remote Similarity NPD7751 Phase 1
0.6107 Remote Similarity NPD6940 Discontinued
0.6102 Remote Similarity NPD7515 Phase 2
0.6087 Remote Similarity NPD7521 Approved
0.6087 Remote Similarity NPD7334 Approved
0.6087 Remote Similarity NPD6409 Approved
0.6087 Remote Similarity NPD5330 Approved
0.6087 Remote Similarity NPD6684 Approved
0.6087 Remote Similarity NPD7146 Approved
0.6034 Remote Similarity NPD3573 Approved
0.6033 Remote Similarity NPD7732 Phase 3
0.6032 Remote Similarity NPD6402 Approved
0.6032 Remote Similarity NPD7128 Approved
0.6032 Remote Similarity NPD5739 Approved
0.6032 Remote Similarity NPD6008 Approved
0.6032 Remote Similarity NPD6675 Approved
0.6029 Remote Similarity NPD7122 Discontinued
0.6028 Remote Similarity NPD8338 Approved
0.6016 Remote Similarity NPD8418 Phase 2
0.6 Remote Similarity NPD6921 Approved
0.5984 Remote Similarity NPD5701 Approved
0.5984 Remote Similarity NPD5697 Approved
0.5983 Remote Similarity NPD6903 Approved
0.5938 Remote Similarity NPD6881 Approved
0.5938 Remote Similarity NPD6011 Approved
0.5938 Remote Similarity NPD6899 Approved
0.5938 Remote Similarity NPD7320 Approved
0.5935 Remote Similarity NPD5696 Approved
0.5932 Remote Similarity NPD5328 Approved
0.5931 Remote Similarity NPD6334 Approved
0.5931 Remote Similarity NPD6333 Approved
0.5915 Remote Similarity NPD6845 Suspended
0.5906 Remote Similarity NPD7333 Discontinued
0.5891 Remote Similarity NPD6014 Approved
0.5891 Remote Similarity NPD6373 Approved
0.5891 Remote Similarity NPD6013 Approved
0.5891 Remote Similarity NPD6012 Approved
0.5891 Remote Similarity NPD6372 Approved
0.5846 Remote Similarity NPD7102 Approved
0.5846 Remote Similarity NPD7290 Approved
0.5846 Remote Similarity NPD6883 Approved
0.5845 Remote Similarity NPD7260 Phase 2
0.5833 Remote Similarity NPD5777 Approved
0.5833 Remote Similarity NPD6079 Approved
0.582 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5812 Remote Similarity NPD6098 Approved
0.5809 Remote Similarity NPD7148 Clinical (unspecified phase)
0.5809 Remote Similarity NPD7147 Phase 3
0.5802 Remote Similarity NPD8130 Phase 1
0.5802 Remote Similarity NPD6617 Approved
0.5802 Remote Similarity NPD6847 Approved
0.5802 Remote Similarity NPD6649 Approved
0.5802 Remote Similarity NPD6869 Approved
0.5802 Remote Similarity NPD6650 Approved
0.5802 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5798 Remote Similarity NPD6080 Approved
0.5798 Remote Similarity NPD6673 Approved
0.5798 Remote Similarity NPD6904 Approved
0.5776 Remote Similarity NPD3668 Phase 3
0.5776 Remote Similarity NPD4786 Approved
0.5772 Remote Similarity NPD4697 Phase 3
0.5772 Remote Similarity NPD5221 Approved
0.5772 Remote Similarity NPD7614 Phase 1
0.5772 Remote Similarity NPD5222 Approved
0.5772 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6117 Approved
0.5758 Remote Similarity NPD8297 Approved
0.5758 Remote Similarity NPD6882 Approved
0.5752 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5739 Remote Similarity NPD3667 Approved
0.5727 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5726 Remote Similarity NPD4755 Approved
0.5726 Remote Similarity NPD5173 Approved
0.5726 Remote Similarity NPD6083 Phase 2
0.5726 Remote Similarity NPD6084 Phase 2
0.5714 Remote Similarity NPD8133 Approved
0.5714 Remote Similarity NPD6116 Phase 1
0.5714 Remote Similarity NPD5208 Approved
0.5702 Remote Similarity NPD5693 Phase 1
0.5691 Remote Similarity NPD5695 Phase 3
0.569 Remote Similarity NPD4788 Approved
0.5688 Remote Similarity NPD6081 Approved
0.5683 Remote Similarity NPD7604 Phase 2
0.568 Remote Similarity NPD7638 Approved
0.5678 Remote Similarity NPD3618 Phase 1
0.5676 Remote Similarity NPD3702 Approved
0.5664 Remote Similarity NPD6115 Approved
0.5664 Remote Similarity NPD6118 Approved
0.5664 Remote Similarity NPD6114 Approved
0.5664 Remote Similarity NPD6697 Approved
0.5635 Remote Similarity NPD4696 Approved
0.5635 Remote Similarity NPD7639 Approved
0.5635 Remote Similarity NPD4700 Approved
0.5635 Remote Similarity NPD5285 Approved
0.5635 Remote Similarity NPD5286 Approved
0.5635 Remote Similarity NPD7640 Approved
0.563 Remote Similarity NPD6868 Approved
0.563 Remote Similarity NPD6274 Approved
0.562 Remote Similarity NPD5692 Phase 3
0.561 Remote Similarity NPD6001 Approved
0.5606 Remote Similarity NPD6420 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