Structure

Physi-Chem Properties

Molecular Weight:  411.26
Volume:  427.784
LogP:  1.236
LogD:  1.616
LogS:  -2.189
# Rotatable Bonds:  9
TPSA:  122.24
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  7

MedChem Properties

QED Drug-Likeness Score:  0.427
Synthetic Accessibility Score:  6.062
Fsp3:  0.773
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:  -5.033
MDCK Permeability:  0.00015032576629891992
Pgp-inhibitor:  0.165
Pgp-substrate:  0.979
Human Intestinal Absorption (HIA):  0.099
20% Bioavailability (F20%):  0.021
30% Bioavailability (F30%):  0.897

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.094
Plasma Protein Binding (PPB):  47.35142517089844%
Volume Distribution (VD):  0.945
Pgp-substrate:  20.937711715698242%

ADMET: Metabolism

CYP1A2-inhibitor:  0.008
CYP1A2-substrate:  0.125
CYP2C19-inhibitor:  0.014
CYP2C19-substrate:  0.834
CYP2C9-inhibitor:  0.004
CYP2C9-substrate:  0.028
CYP2D6-inhibitor:  0.0
CYP2D6-substrate:  0.094
CYP3A4-inhibitor:  0.038
CYP3A4-substrate:  0.416

ADMET: Excretion

Clearance (CL):  3.861
Half-life (T1/2):  0.332

ADMET: Toxicity

hERG Blockers:  0.063
Human Hepatotoxicity (H-HT):  0.482
Drug-inuced Liver Injury (DILI):  0.035
AMES Toxicity:  0.036
Rat Oral Acute Toxicity:  0.087
Maximum Recommended Daily Dose:  0.42
Skin Sensitization:  0.739
Carcinogencity:  0.123
Eye Corrosion:  0.003
Eye Irritation:  0.011
Respiratory Toxicity:  0.534

Download Data

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

  Natural Product: NPC477866

Natural Product ID:  NPC477866
Common Name*:   saliniketal B
IUPAC Name:   (2Z,4E,6S,7S,8R,9R,10R)-10-[(1S,3S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2-(hydroxymethyl)-6,8-dimethylundeca-2,4-dienamide
Synonyms:  
Standard InCHIKey:  QWSYKJZSJYRUSS-XCPHXFLXSA-N
Standard InCHI:  InChI=1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/b7-6+,16-8-/t12-,13+,14+,15+,17+,18-,19+,20+,22-/m0/s1
SMILES:  C[C@@H]1[C@H]2CC[C@@](O2)(O[C@H]1[C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/CO)\C(=O)N)O)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   44418843
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001550] Sesquiterpenoids

*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
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria n.a. n.a. n.a. PMID[15916417]
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria n.a. n.a. n.a. PMID[17253854]
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria n.a. n.a. n.a. PMID[17323993]
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria n.a. n.a. n.a. PMID[19117399]
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria n.a. n.a. n.a. PMID[31313922]
NPO15076 Salinispora arenicola Species Micromonosporaceae Bacteria 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
NPT2680 Individual Protein Ornithine decarboxylase Homo sapiens IC50 = 7.83 ug/ml PMID[17253854]

☑ 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 NPC477866 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 NPC477865
0.7653 Intermediate Similarity NPC475503
0.7475 Intermediate Similarity NPC180722
0.7475 Intermediate Similarity NPC165332
0.7475 Intermediate Similarity NPC195645
0.7447 Intermediate Similarity NPC472379
0.74 Intermediate Similarity NPC475646
0.7391 Intermediate Similarity NPC477385
0.7391 Intermediate Similarity NPC477390
0.7368 Intermediate Similarity NPC313658
0.7368 Intermediate Similarity NPC316138
0.7273 Intermediate Similarity NPC5418
0.7228 Intermediate Similarity NPC98112
0.7196 Intermediate Similarity NPC133625
0.7174 Intermediate Similarity NPC190008
0.7157 Intermediate Similarity NPC203627
0.7143 Intermediate Similarity NPC469403
0.7129 Intermediate Similarity NPC45313
0.7129 Intermediate Similarity NPC183449
0.7129 Intermediate Similarity NPC8098
0.7129 Intermediate Similarity NPC197294
0.71 Intermediate Similarity NPC256368
0.7083 Intermediate Similarity NPC311163
0.7083 Intermediate Similarity NPC477387
0.7083 Intermediate Similarity NPC477389
0.7048 Intermediate Similarity NPC55336
0.7033 Intermediate Similarity NPC476703
0.7011 Intermediate Similarity NPC329989
0.7011 Intermediate Similarity NPC239373
0.701 Intermediate Similarity NPC477386
0.701 Intermediate Similarity NPC477388
0.7009 Intermediate Similarity NPC315426
0.6979 Remote Similarity NPC298595
0.6979 Remote Similarity NPC471494
0.6977 Remote Similarity NPC73603
0.697 Remote Similarity NPC470817
0.6961 Remote Similarity NPC173329
0.6961 Remote Similarity NPC288350
0.6957 Remote Similarity NPC4436
0.6947 Remote Similarity NPC263087
0.6947 Remote Similarity NPC2379
0.6947 Remote Similarity NPC106912
0.6947 Remote Similarity NPC27314
0.6947 Remote Similarity NPC31019
0.6931 Remote Similarity NPC282088
0.6931 Remote Similarity NPC17290
0.6931 Remote Similarity NPC3568
0.6931 Remote Similarity NPC23454
0.6931 Remote Similarity NPC256570
0.6931 Remote Similarity NPC70323
0.6931 Remote Similarity NPC192066
0.6931 Remote Similarity NPC262312
0.6931 Remote Similarity NPC35269
0.6931 Remote Similarity NPC472198
0.6931 Remote Similarity NPC157353
0.6931 Remote Similarity NPC156782
0.6931 Remote Similarity NPC54961
0.6931 Remote Similarity NPC158445
0.69 Remote Similarity NPC472199
0.69 Remote Similarity NPC472197
0.69 Remote Similarity NPC302584
0.6897 Remote Similarity NPC305698
0.6887 Remote Similarity NPC134270
0.6882 Remote Similarity NPC476701
0.6869 Remote Similarity NPC470819
0.6869 Remote Similarity NPC128066
0.6869 Remote Similarity NPC133450
0.6869 Remote Similarity NPC477917
0.6837 Remote Similarity NPC199382
0.6837 Remote Similarity NPC86005
0.6832 Remote Similarity NPC472195
0.6832 Remote Similarity NPC238090
0.6832 Remote Similarity NPC472196
0.6822 Remote Similarity NPC264867
0.6822 Remote Similarity NPC473207
0.6822 Remote Similarity NPC81567
0.6822 Remote Similarity NPC201880
0.6822 Remote Similarity NPC470321
0.6818 Remote Similarity NPC74722
0.6818 Remote Similarity NPC304690
0.681 Remote Similarity NPC469515
0.6809 Remote Similarity NPC100697
0.6804 Remote Similarity NPC119001
0.68 Remote Similarity NPC209047
0.68 Remote Similarity NPC159876
0.68 Remote Similarity NPC74672
0.68 Remote Similarity NPC242503
0.68 Remote Similarity NPC43074
0.68 Remote Similarity NPC177668
0.68 Remote Similarity NPC139782
0.68 Remote Similarity NPC191323
0.6792 Remote Similarity NPC238397
0.6792 Remote Similarity NPC471363
0.6792 Remote Similarity NPC477198
0.6789 Remote Similarity NPC470024
0.6782 Remote Similarity NPC259299
0.678 Remote Similarity NPC469494
0.6778 Remote Similarity NPC477085
0.6774 Remote Similarity NPC477089
0.6771 Remote Similarity NPC69469
0.6768 Remote Similarity NPC248312
0.6765 Remote Similarity NPC159698
0.6762 Remote Similarity NPC469942
0.6759 Remote Similarity NPC252296
0.6757 Remote Similarity NPC29501
0.6739 Remote Similarity NPC229655
0.6737 Remote Similarity NPC315731
0.6737 Remote Similarity NPC184208
0.6737 Remote Similarity NPC8538
0.6733 Remote Similarity NPC182632
0.6733 Remote Similarity NPC15851
0.6733 Remote Similarity NPC475125
0.6733 Remote Similarity NPC111567
0.6733 Remote Similarity NPC309898
0.6733 Remote Similarity NPC186840
0.6733 Remote Similarity NPC473950
0.6733 Remote Similarity NPC282705
0.6733 Remote Similarity NPC263545
0.6733 Remote Similarity NPC473581
0.6733 Remote Similarity NPC473604
0.6731 Remote Similarity NPC240372
0.6731 Remote Similarity NPC475438
0.6729 Remote Similarity NPC7644
0.6729 Remote Similarity NPC7613
0.6729 Remote Similarity NPC475889
0.6729 Remote Similarity NPC127933
0.6702 Remote Similarity NPC139712
0.67 Remote Similarity NPC473058
0.67 Remote Similarity NPC299527
0.67 Remote Similarity NPC309310
0.6698 Remote Similarity NPC175531
0.6698 Remote Similarity NPC470434
0.6698 Remote Similarity NPC267510
0.6697 Remote Similarity NPC109376
0.6697 Remote Similarity NPC184512
0.6667 Remote Similarity NPC67398
0.6667 Remote Similarity NPC475098
0.6667 Remote Similarity NPC109406
0.6667 Remote Similarity NPC474792
0.6667 Remote Similarity NPC477086
0.6667 Remote Similarity NPC471055
0.6667 Remote Similarity NPC189651
0.6667 Remote Similarity NPC122945
0.6667 Remote Similarity NPC471056
0.6667 Remote Similarity NPC91654
0.6667 Remote Similarity NPC84360
0.6667 Remote Similarity NPC477087
0.6667 Remote Similarity NPC109938
0.6667 Remote Similarity NPC477959
0.6636 Remote Similarity NPC470571
0.6636 Remote Similarity NPC224660
0.6636 Remote Similarity NPC311223
0.6636 Remote Similarity NPC475150
0.6635 Remote Similarity NPC189629
0.6635 Remote Similarity NPC90583
0.6634 Remote Similarity NPC3952
0.6633 Remote Similarity NPC470658
0.6609 Remote Similarity NPC316325
0.6607 Remote Similarity NPC17791
0.6606 Remote Similarity NPC315070
0.6606 Remote Similarity NPC172867
0.6606 Remote Similarity NPC218158
0.6604 Remote Similarity NPC64348
0.6602 Remote Similarity NPC470521
0.6602 Remote Similarity NPC88507
0.6596 Remote Similarity NPC470944
0.6596 Remote Similarity NPC475980
0.6596 Remote Similarity NPC137345
0.6596 Remote Similarity NPC181838
0.6596 Remote Similarity NPC326753
0.6593 Remote Similarity NPC476709
0.6581 Remote Similarity NPC314482
0.6577 Remote Similarity NPC316974
0.6574 Remote Similarity NPC471450
0.6571 Remote Similarity NPC177818
0.6571 Remote Similarity NPC475332
0.6571 Remote Similarity NPC26307
0.6571 Remote Similarity NPC476893
0.6569 Remote Similarity NPC206679
0.6569 Remote Similarity NPC114172
0.6569 Remote Similarity NPC470520
0.6569 Remote Similarity NPC476075
0.6569 Remote Similarity NPC471324
0.6569 Remote Similarity NPC476084
0.6566 Remote Similarity NPC61527
0.6566 Remote Similarity NPC208473
0.6566 Remote Similarity NPC470836
0.6566 Remote Similarity NPC477668
0.6562 Remote Similarity NPC16090
0.6562 Remote Similarity NPC474894
0.6562 Remote Similarity NPC320525
0.6559 Remote Similarity NPC236228
0.6559 Remote Similarity NPC152017
0.6559 Remote Similarity NPC170148
0.6559 Remote Similarity NPC256720
0.6556 Remote Similarity NPC4299
0.6552 Remote Similarity NPC308844
0.6549 Remote Similarity NPC469865
0.6549 Remote Similarity NPC317460
0.6549 Remote Similarity NPC470025

  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 NPC477866 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
0.7475 Intermediate Similarity NPD7839 Suspended
0.6875 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6827 Remote Similarity NPD8029 Clinical (unspecified phase)
0.68 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6771 Remote Similarity NPD6695 Phase 3
0.6667 Remote Similarity NPD8074 Phase 3
0.6634 Remote Similarity NPD7838 Discovery
0.6609 Remote Similarity NPD7500 Approved
0.6606 Remote Similarity NPD5357 Phase 1
0.6569 Remote Similarity NPD7983 Approved
0.6526 Remote Similarity NPD6929 Approved
0.6505 Remote Similarity NPD5779 Approved
0.6505 Remote Similarity NPD5778 Approved
0.65 Remote Similarity NPD4251 Approved
0.65 Remote Similarity NPD7750 Discontinued
0.65 Remote Similarity NPD4250 Approved
0.65 Remote Similarity NPD7524 Approved
0.6466 Remote Similarity NPD7505 Discontinued
0.646 Remote Similarity NPD7116 Clinical (unspecified phase)
0.646 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6930 Phase 2
0.6458 Remote Similarity NPD6931 Approved
0.6458 Remote Similarity NPD7514 Phase 3
0.6458 Remote Similarity NPD7332 Phase 2
0.6421 Remote Similarity NPD7145 Approved
0.6408 Remote Similarity NPD7637 Suspended
0.64 Remote Similarity NPD4249 Approved
0.6392 Remote Similarity NPD6902 Approved
0.6316 Remote Similarity NPD5776 Phase 2
0.6316 Remote Similarity NPD6925 Approved
0.6311 Remote Similarity NPD46 Approved
0.6311 Remote Similarity NPD3168 Discontinued
0.6311 Remote Similarity NPD6698 Approved
0.6306 Remote Similarity NPD6640 Phase 3
0.6289 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6263 Remote Similarity NPD7154 Phase 3
0.625 Remote Similarity NPD8444 Approved
0.625 Remote Similarity NPD7087 Discontinued
0.6148 Remote Similarity NPD7829 Approved
0.6148 Remote Similarity NPD7830 Approved
0.6147 Remote Similarity NPD6648 Approved
0.6146 Remote Similarity NPD6932 Approved
0.6139 Remote Similarity NPD6893 Approved
0.6122 Remote Similarity NPD4820 Approved
0.6122 Remote Similarity NPD4819 Approved
0.6122 Remote Similarity NPD4821 Approved
0.6122 Remote Similarity NPD4822 Approved
0.6116 Remote Similarity NPD8515 Approved
0.6116 Remote Similarity NPD8517 Approved
0.6116 Remote Similarity NPD8516 Approved
0.6116 Remote Similarity NPD8513 Phase 3
0.6105 Remote Similarity NPD8264 Approved
0.6098 Remote Similarity NPD8342 Approved
0.6098 Remote Similarity NPD8340 Approved
0.6098 Remote Similarity NPD8341 Approved
0.6098 Remote Similarity NPD8299 Approved
0.6091 Remote Similarity NPD5344 Discontinued
0.6082 Remote Similarity NPD4271 Approved
0.6082 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6082 Remote Similarity NPD4268 Approved
0.6064 Remote Similarity NPD4732 Discontinued
0.6061 Remote Similarity NPD6898 Phase 1
0.6058 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6058 Remote Similarity NPD6101 Approved
0.6053 Remote Similarity NPD6686 Approved
0.604 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6 Remote Similarity NPD6924 Approved
0.6 Remote Similarity NPD6926 Approved
0.6 Remote Similarity NPD7641 Discontinued
0.5984 Remote Similarity NPD6914 Discontinued
0.5981 Remote Similarity NPD5282 Discontinued
0.5948 Remote Similarity NPD6421 Discontinued
0.5943 Remote Similarity NPD6411 Approved
0.5941 Remote Similarity NPD5362 Discontinued
0.5935 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5935 Remote Similarity NPD7623 Phase 3
0.592 Remote Similarity NPD8451 Approved
0.5913 Remote Similarity NPD6406 Approved
0.5877 Remote Similarity NPD4211 Phase 1
0.5876 Remote Similarity NPD6933 Approved
0.5873 Remote Similarity NPD8448 Approved
0.5859 Remote Similarity NPD6683 Phase 2
0.5854 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5854 Remote Similarity NPD7503 Approved
0.5851 Remote Similarity NPD7143 Approved
0.5851 Remote Similarity NPD7144 Approved
0.5849 Remote Similarity NPD7136 Phase 2
0.5843 Remote Similarity NPD368 Approved
0.5826 Remote Similarity NPD6412 Phase 2
0.5806 Remote Similarity NPD5126 Approved
0.5806 Remote Similarity NPD5125 Phase 3
0.58 Remote Similarity NPD7509 Discontinued
0.5794 Remote Similarity NPD8273 Phase 1
0.5789 Remote Similarity NPD7152 Approved
0.5789 Remote Similarity NPD7150 Approved
0.5789 Remote Similarity NPD7151 Approved
0.5784 Remote Similarity NPD5331 Approved
0.5784 Remote Similarity NPD5332 Approved
0.5752 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5748 Remote Similarity NPD7746 Phase 1
0.5748 Remote Similarity NPD7747 Phase 1
0.5745 Remote Similarity NPD6923 Approved
0.5745 Remote Similarity NPD6922 Approved
0.5743 Remote Similarity NPD4790 Discontinued
0.5741 Remote Similarity NPD5781 Clinical (unspecified phase)
0.5736 Remote Similarity NPD8391 Approved
0.5736 Remote Similarity NPD8392 Approved
0.5736 Remote Similarity NPD8390 Approved
0.5726 Remote Similarity NPD8266 Approved
0.5726 Remote Similarity NPD8268 Approved
0.5726 Remote Similarity NPD8267 Approved
0.5726 Remote Similarity NPD8269 Approved
0.5714 Remote Similarity NPD6430 Approved
0.5714 Remote Similarity NPD7640 Approved
0.5714 Remote Similarity NPD7639 Approved
0.5714 Remote Similarity NPD6429 Approved
0.5698 Remote Similarity NPD342 Phase 1
0.5686 Remote Similarity NPD4269 Approved
0.5686 Remote Similarity NPD6435 Approved
0.5686 Remote Similarity NPD4270 Approved
0.5678 Remote Similarity NPD6420 Discontinued
0.5673 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5649 Remote Similarity NPD8449 Approved
0.5625 Remote Similarity NPD4225 Approved
0.5625 Remote Similarity NPD7638 Approved
0.5619 Remote Similarity NPD5786 Approved
0.561 Remote Similarity NPD7327 Approved
0.561 Remote Similarity NPD7328 Approved
0.5606 Remote Similarity NPD8450 Suspended
0.5604 Remote Similarity NPD3210 Clinical (unspecified phase)
0.56 Remote Similarity NPD8033 Approved
0.56 Remote Similarity NPD5784 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