Structure

Physi-Chem Properties

Molecular Weight:  403.24
Volume:  404.7
LogP:  1.194
LogD:  1.067
LogS:  -3.676
# Rotatable Bonds:  3
TPSA:  90.23
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  6
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.476
Synthetic Accessibility Score:  6.87
Fsp3:  0.87
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.123
MDCK Permeability:  1.4146828107186593e-05
Pgp-inhibitor:  0.003
Pgp-substrate:  0.948
Human Intestinal Absorption (HIA):  0.009
20% Bioavailability (F20%):  0.009
30% Bioavailability (F30%):  0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.418
Plasma Protein Binding (PPB):  54.88743591308594%
Volume Distribution (VD):  1.165
Pgp-substrate:  45.93326950073242%

ADMET: Metabolism

CYP1A2-inhibitor:  0.024
CYP1A2-substrate:  0.24
CYP2C19-inhibitor:  0.034
CYP2C19-substrate:  0.913
CYP2C9-inhibitor:  0.086
CYP2C9-substrate:  0.076
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.342
CYP3A4-inhibitor:  0.634
CYP3A4-substrate:  0.917

ADMET: Excretion

Clearance (CL):  5.971
Half-life (T1/2):  0.326

ADMET: Toxicity

hERG Blockers:  0.571
Human Hepatotoxicity (H-HT):  0.474
Drug-inuced Liver Injury (DILI):  0.075
AMES Toxicity:  0.023
Rat Oral Acute Toxicity:  0.265
Maximum Recommended Daily Dose:  0.932
Skin Sensitization:  0.128
Carcinogencity:  0.921
Eye Corrosion:  0.005
Eye Irritation:  0.038
Respiratory Toxicity:  0.976

Download Data

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

  Natural Product: NPC470537

Natural Product ID:  NPC470537
Common Name*:   Daphnezomine K
IUPAC Name:   n.a.
Synonyms:   Daphnezomine K
Standard InCHIKey:  AALIZCQLLBKATA-VGGVDKAASA-N
Standard InCHI:  InChI=1S/C23H33NO5/c1-12-9-24-10-14-5-3-13-4-6-15-16(20(27)29-2)8-22(19(13)15)21(14,11-25)18(26)7-17(12)23(22,24)28/h12,14-18,25-26,28H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,21-,22-,23-/m1/s1
SMILES:  CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C(CC1C62O)O)CO)C(=O)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2062995
PubChem CID:   21589089
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0000130] Azaspirodecane derivatives

*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
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota n.a. n.a. n.a. PMID[17650015]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota leaves n.a. n.a. PMID[17708656]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota n.a. leaf n.a. PMID[17708656]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota leaves and stems Sichuan Province, China 2010-OCT PMID[22642560]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae 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
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000.0 nM PMID[504595]
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000.0 nM PMID[504595]
NPT81 Cell Line A549 Homo sapiens IC50 > 40000.0 nM PMID[504595]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000.0 nM PMID[504595]
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000.0 nM PMID[504595]
NPT176 Organism Artemia salina Artemia salina Activity = 0.0 % PMID[504595]

☑ 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 NPC470537 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
0.9829 High Similarity NPC280903
0.8814 High Similarity NPC470538
0.8512 High Similarity NPC476952
0.808 Intermediate Similarity NPC88190
0.7984 Intermediate Similarity NPC476951
0.7594 Intermediate Similarity NPC470539
0.754 Intermediate Similarity NPC470540
0.744 Intermediate Similarity NPC470534
0.7259 Intermediate Similarity NPC212106
0.7231 Intermediate Similarity NPC96731
0.7222 Intermediate Similarity NPC470533
0.7222 Intermediate Similarity NPC470531
0.7222 Intermediate Similarity NPC470529
0.7222 Intermediate Similarity NPC470527
0.7222 Intermediate Similarity NPC470530
0.7222 Intermediate Similarity NPC470532
0.7222 Intermediate Similarity NPC470528
0.7068 Intermediate Similarity NPC476504
0.7068 Intermediate Similarity NPC238323
0.7007 Intermediate Similarity NPC476957
0.6992 Remote Similarity NPC474348
0.6912 Remote Similarity NPC476503
0.6875 Remote Similarity NPC470536
0.687 Remote Similarity NPC476499
0.685 Remote Similarity NPC46981
0.6842 Remote Similarity NPC471109
0.6838 Remote Similarity NPC473477
0.6825 Remote Similarity NPC475239
0.6797 Remote Similarity NPC470535
0.6791 Remote Similarity NPC35037
0.6718 Remote Similarity NPC476498
0.6692 Remote Similarity NPC473232
0.6667 Remote Similarity NPC233274
0.6667 Remote Similarity NPC194750
0.6667 Remote Similarity NPC287638
0.6643 Remote Similarity NPC477072
0.6641 Remote Similarity NPC86906
0.662 Remote Similarity NPC90814
0.662 Remote Similarity NPC189393
0.6615 Remote Similarity NPC274895
0.6614 Remote Similarity NPC97336
0.6614 Remote Similarity NPC140723
0.6593 Remote Similarity NPC476956
0.6589 Remote Similarity NPC59530
0.6565 Remote Similarity NPC287764
0.6562 Remote Similarity NPC212874
0.6549 Remote Similarity NPC478139
0.6541 Remote Similarity NPC478137
0.6538 Remote Similarity NPC469845
0.6532 Remote Similarity NPC289140
0.6504 Remote Similarity NPC240617
0.6493 Remote Similarity NPC135431
0.6493 Remote Similarity NPC123117
0.6452 Remote Similarity NPC48330
0.6444 Remote Similarity NPC476502
0.6444 Remote Similarity NPC209252
0.6439 Remote Similarity NPC475463
0.6438 Remote Similarity NPC474210
0.6438 Remote Similarity NPC243902
0.6434 Remote Similarity NPC471293
0.64 Remote Similarity NPC173272
0.6393 Remote Similarity NPC20388
0.6391 Remote Similarity NPC79238
0.6389 Remote Similarity NPC139585
0.6385 Remote Similarity NPC472655
0.6385 Remote Similarity NPC231530
0.6385 Remote Similarity NPC278628
0.6383 Remote Similarity NPC474371
0.6364 Remote Similarity NPC309249
0.6357 Remote Similarity NPC265094
0.6349 Remote Similarity NPC253586
0.6345 Remote Similarity NPC476111
0.6343 Remote Similarity NPC234042
0.6343 Remote Similarity NPC152117
0.6331 Remote Similarity NPC242692
0.6328 Remote Similarity NPC39683
0.6324 Remote Similarity NPC138372
0.6324 Remote Similarity NPC106228
0.632 Remote Similarity NPC470016
0.632 Remote Similarity NPC317586
0.6316 Remote Similarity NPC5284
0.6316 Remote Similarity NPC250956
0.6316 Remote Similarity NPC272898
0.6316 Remote Similarity NPC470065
0.6316 Remote Similarity NPC63511
0.6316 Remote Similarity NPC139778
0.6316 Remote Similarity NPC473036
0.6308 Remote Similarity NPC28656
0.6308 Remote Similarity NPC96268
0.6308 Remote Similarity NPC119329
0.6304 Remote Similarity NPC469380
0.6299 Remote Similarity NPC477854
0.6299 Remote Similarity NPC91604
0.6299 Remote Similarity NPC119036
0.6299 Remote Similarity NPC474793
0.6296 Remote Similarity NPC106479
0.6296 Remote Similarity NPC52634
0.629 Remote Similarity NPC206810
0.6288 Remote Similarity NPC94529
0.6279 Remote Similarity NPC473788
0.6279 Remote Similarity NPC475558
0.6279 Remote Similarity NPC124544
0.6277 Remote Similarity NPC473656
0.627 Remote Similarity NPC471822
0.627 Remote Similarity NPC42042
0.6268 Remote Similarity NPC265275
0.6268 Remote Similarity NPC94881
0.6268 Remote Similarity NPC48886
0.626 Remote Similarity NPC252234
0.626 Remote Similarity NPC471844
0.626 Remote Similarity NPC470587
0.626 Remote Similarity NPC195841
0.626 Remote Similarity NPC289213
0.626 Remote Similarity NPC233256
0.6259 Remote Similarity NPC11379
0.625 Remote Similarity NPC267921
0.625 Remote Similarity NPC477521
0.625 Remote Similarity NPC108371
0.625 Remote Similarity NPC218383
0.6242 Remote Similarity NPC287885
0.6241 Remote Similarity NPC218853
0.6241 Remote Similarity NPC477069
0.6241 Remote Similarity NPC477070
0.6241 Remote Similarity NPC475588
0.624 Remote Similarity NPC166906
0.6232 Remote Similarity NPC471121
0.6232 Remote Similarity NPC9714
0.6232 Remote Similarity NPC471118
0.6231 Remote Similarity NPC474775
0.6231 Remote Similarity NPC87927
0.6231 Remote Similarity NPC36688
0.6231 Remote Similarity NPC159442
0.6231 Remote Similarity NPC55872
0.6231 Remote Similarity NPC471005
0.623 Remote Similarity NPC203170
0.623 Remote Similarity NPC242864
0.6224 Remote Similarity NPC96010
0.6224 Remote Similarity NPC317654
0.6222 Remote Similarity NPC124358
0.6222 Remote Similarity NPC126691
0.6222 Remote Similarity NPC469466
0.622 Remote Similarity NPC18319
0.6212 Remote Similarity NPC48127
0.6212 Remote Similarity NPC473037
0.6212 Remote Similarity NPC176773
0.6212 Remote Similarity NPC8009
0.6212 Remote Similarity NPC83047
0.6212 Remote Similarity NPC267217
0.6207 Remote Similarity NPC201359
0.6202 Remote Similarity NPC236585
0.6194 Remote Similarity NPC474923
0.6194 Remote Similarity NPC42776
0.6194 Remote Similarity NPC475563
0.6194 Remote Similarity NPC101450
0.6194 Remote Similarity NPC197428
0.6194 Remote Similarity NPC48305
0.6194 Remote Similarity NPC475134
0.619 Remote Similarity NPC279974
0.6187 Remote Similarity NPC19028
0.6187 Remote Similarity NPC9674
0.6187 Remote Similarity NPC161065
0.6183 Remote Similarity NPC477812
0.6183 Remote Similarity NPC29705
0.6181 Remote Similarity NPC173173
0.6181 Remote Similarity NPC476497
0.6179 Remote Similarity NPC474704
0.6179 Remote Similarity NPC475921
0.6176 Remote Similarity NPC255017
0.6176 Remote Similarity NPC312017
0.6176 Remote Similarity NPC28224
0.6176 Remote Similarity NPC194100
0.6176 Remote Similarity NPC9848
0.6176 Remote Similarity NPC477963
0.6176 Remote Similarity NPC472757
0.6174 Remote Similarity NPC45813
0.6172 Remote Similarity NPC38471
0.6172 Remote Similarity NPC28864
0.6172 Remote Similarity NPC38296
0.6172 Remote Similarity NPC162459
0.6172 Remote Similarity NPC114274
0.6172 Remote Similarity NPC98837
0.6172 Remote Similarity NPC20479
0.617 Remote Similarity NPC472458
0.617 Remote Similarity NPC222688
0.6165 Remote Similarity NPC472218
0.6165 Remote Similarity NPC19412
0.6165 Remote Similarity NPC472217
0.6165 Remote Similarity NPC472219
0.6165 Remote Similarity NPC258323
0.6165 Remote Similarity NPC469844
0.6164 Remote Similarity NPC475472
0.616 Remote Similarity NPC477435
0.616 Remote Similarity NPC470254
0.616 Remote Similarity NPC470224
0.616 Remote Similarity NPC477436
0.616 Remote Similarity NPC477855
0.616 Remote Similarity NPC147272
0.6159 Remote Similarity NPC471117
0.6159 Remote Similarity NPC471120
0.6159 Remote Similarity NPC147707

  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 NPC470537 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
0.6791 Remote Similarity NPD7517 Approved
0.6791 Remote Similarity NPD7519 Approved
0.6791 Remote Similarity NPD7518 Approved
0.6594 Remote Similarity NPD7122 Discontinued
0.6573 Remote Similarity NPD6845 Suspended
0.6449 Remote Similarity NPD6908 Approved
0.6449 Remote Similarity NPD6909 Approved
0.6385 Remote Similarity NPD7333 Discontinued
0.627 Remote Similarity NPD5349 Clinical (unspecified phase)
0.625 Remote Similarity NPD8418 Phase 2
0.6204 Remote Similarity NPD6940 Discontinued
0.6159 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6920 Discontinued
0.6133 Remote Similarity NPD6334 Approved
0.6133 Remote Similarity NPD6333 Approved
0.6099 Remote Similarity NPD6921 Approved
0.6069 Remote Similarity NPD8336 Approved
0.6069 Remote Similarity NPD8337 Approved
0.6058 Remote Similarity NPD8298 Phase 2
0.6054 Remote Similarity NPD7260 Phase 2
0.6045 Remote Similarity NPD7320 Approved
0.6015 Remote Similarity NPD6008 Approved
0.6015 Remote Similarity NPD5739 Approved
0.6015 Remote Similarity NPD6675 Approved
0.6015 Remote Similarity NPD7128 Approved
0.6015 Remote Similarity NPD6402 Approved
0.6014 Remote Similarity NPD8449 Approved
0.6014 Remote Similarity NPD8338 Approved
0.5986 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5986 Remote Similarity NPD7751 Phase 1
0.5973 Remote Similarity NPD8450 Suspended
0.5971 Remote Similarity NPD7755 Approved
0.5971 Remote Similarity NPD7754 Approved
0.5926 Remote Similarity NPD6881 Approved
0.5926 Remote Similarity NPD6899 Approved
0.5906 Remote Similarity NPD6399 Phase 3
0.5903 Remote Similarity NPD7604 Phase 2
0.589 Remote Similarity NPD7078 Approved
0.5882 Remote Similarity NPD6373 Approved
0.5882 Remote Similarity NPD6372 Approved
0.587 Remote Similarity NPD6053 Discontinued
0.5862 Remote Similarity NPD7492 Approved
0.5852 Remote Similarity NPD5697 Approved
0.5852 Remote Similarity NPD5701 Approved
0.5839 Remote Similarity NPD7290 Approved
0.5839 Remote Similarity NPD7102 Approved
0.5839 Remote Similarity NPD6883 Approved
0.5833 Remote Similarity NPD8080 Discontinued
0.5827 Remote Similarity NPD4632 Approved
0.5822 Remote Similarity NPD7507 Approved
0.5822 Remote Similarity NPD6616 Approved
0.5804 Remote Similarity NPD7148 Clinical (unspecified phase)
0.5804 Remote Similarity NPD7147 Phase 3
0.5804 Remote Similarity NPD6054 Approved
0.5804 Remote Similarity NPD6059 Approved
0.5802 Remote Similarity NPD7638 Approved
0.58 Remote Similarity NPD2613 Approved
0.5797 Remote Similarity NPD6869 Approved
0.5797 Remote Similarity NPD6847 Approved
0.5797 Remote Similarity NPD8130 Phase 1
0.5797 Remote Similarity NPD6649 Approved
0.5797 Remote Similarity NPD6617 Approved
0.5797 Remote Similarity NPD6650 Approved
0.5794 Remote Similarity NPD5328 Approved
0.5782 Remote Similarity NPD8293 Discontinued
0.5766 Remote Similarity NPD6014 Approved
0.5766 Remote Similarity NPD6012 Approved
0.5766 Remote Similarity NPD6013 Approved
0.5758 Remote Similarity NPD7640 Approved
0.5758 Remote Similarity NPD7639 Approved
0.5755 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5755 Remote Similarity NPD8297 Approved
0.5755 Remote Similarity NPD7335 Phase 2
0.5755 Remote Similarity NPD6882 Approved
0.5755 Remote Similarity NPD7336 Phase 2
0.5743 Remote Similarity NPD7736 Approved
0.5735 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5735 Remote Similarity NPD8140 Approved
0.5735 Remote Similarity NPD8307 Discontinued
0.5726 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5725 Remote Similarity NPD6420 Discontinued
0.5725 Remote Similarity NPD4755 Approved
0.5724 Remote Similarity NPD6370 Approved
0.5714 Remote Similarity NPD8273 Phase 1
0.5705 Remote Similarity NPD7319 Approved
0.5704 Remote Similarity NPD6009 Approved
0.5704 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5703 Remote Similarity NPD8034 Phase 2
0.5703 Remote Similarity NPD6411 Approved
0.5703 Remote Similarity NPD8035 Phase 2
0.5703 Remote Similarity NPD6079 Approved
0.5694 Remote Similarity NPD6319 Approved
0.5693 Remote Similarity NPD6011 Approved
0.5693 Remote Similarity NPD6415 Discontinued
0.5686 Remote Similarity NPD2571 Approved
0.5686 Remote Similarity NPD4746 Phase 3
0.5686 Remote Similarity NPD4745 Approved
0.5686 Remote Similarity NPD2566 Approved
0.5686 Remote Similarity NPD3089 Approved
0.5686 Remote Similarity NPD3090 Approved
0.5686 Remote Similarity NPD2574 Discontinued
0.5686 Remote Similarity NPD2573 Approved
0.5686 Remote Similarity NPD2572 Clinical (unspecified phase)
0.5686 Remote Similarity NPD3087 Approved
0.5686 Remote Similarity NPD3615 Approved
0.5686 Remote Similarity NPD3614 Approved
0.5686 Remote Similarity NPD3616 Approved
0.5686 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5686 Remote Similarity NPD2570 Approved
0.5686 Remote Similarity NPD3088 Approved
0.5683 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5672 Remote Similarity NPD7632 Discontinued
0.5667 Remote Similarity NPD6115 Approved
0.5667 Remote Similarity NPD6118 Approved
0.5667 Remote Similarity NPD6114 Approved
0.5667 Remote Similarity NPD6697 Approved
0.5664 Remote Similarity NPD7641 Discontinued
0.5655 Remote Similarity NPD6016 Approved
0.5655 Remote Similarity NPD6015 Approved
0.5652 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5652 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5645 Remote Similarity NPD4786 Approved
0.5639 Remote Similarity NPD4696 Approved
0.5639 Remote Similarity NPD5285 Approved
0.5639 Remote Similarity NPD4700 Approved
0.5639 Remote Similarity NPD5286 Approved
0.5633 Remote Similarity NPD5193 Discontinued
0.5621 Remote Similarity NPD8415 Approved
0.562 Remote Similarity NPD6412 Phase 2
0.5616 Remote Similarity NPD5988 Approved
0.5613 Remote Similarity NPD4684 Phase 3
0.5613 Remote Similarity NPD4686 Approved
0.5613 Remote Similarity NPD4685 Phase 3
0.5606 Remote Similarity NPD6083 Phase 2
0.5606 Remote Similarity NPD6084 Phase 2

  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