Structure

Physi-Chem Properties

Molecular Weight:  740.43
Volume:  728.921
LogP:  2.904
LogD:  3.459
LogS:  -3.864
# Rotatable Bonds:  6
TPSA:  196.99
# H-Bond Aceptor:  13
# H-Bond Donor:  7
# Rings:  8
# Heavy Atoms:  13

MedChem Properties

QED Drug-Likeness Score:  0.194
Synthetic Accessibility Score:  6.198
Fsp3:  1.0
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.989
MDCK Permeability:  0.00010081574146170169
Pgp-inhibitor:  0.934
Pgp-substrate:  0.932
Human Intestinal Absorption (HIA):  0.937
20% Bioavailability (F20%):  0.031
30% Bioavailability (F30%):  0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.021
Plasma Protein Binding (PPB):  58.24577713012695%
Volume Distribution (VD):  0.355
Pgp-substrate:  8.116432189941406%

ADMET: Metabolism

CYP1A2-inhibitor:  0.003
CYP1A2-substrate:  0.754
CYP2C19-inhibitor:  0.003
CYP2C19-substrate:  0.149
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.007
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.061
CYP3A4-inhibitor:  0.034
CYP3A4-substrate:  0.068

ADMET: Excretion

Clearance (CL):  1.861
Half-life (T1/2):  0.778

ADMET: Toxicity

hERG Blockers:  0.923
Human Hepatotoxicity (H-HT):  0.154
Drug-inuced Liver Injury (DILI):  0.037
AMES Toxicity:  0.106
Rat Oral Acute Toxicity:  0.101
Maximum Recommended Daily Dose:  0.067
Skin Sensitization:  0.96
Carcinogencity:  0.282
Eye Corrosion:  0.003
Eye Irritation:  0.013
Respiratory Toxicity:  0.98

Download Data

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

  Natural Product: NPC249204

Natural Product ID:  NPC249204
Common Name*:   MMTWXUQMLQGAPC-XIBAMJMMSA-N
IUPAC Name:   n.a.
Synonyms:   25(S) Schidigera-Saponin D5
Standard InCHIKey:  MMTWXUQMLQGAPC-XIBAMJMMSA-N
Standard InCHI:  InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL508990
PubChem CID:   21575007
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0001013] Steroidal glycosides
          • [CHEMONTID:0002364] Steroidal saponins

*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
NPO1943 Yucca schidigera Species Asparagaceae Eukaryota n.a. n.a. n.a. PMID[10757713]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. PMID[14987058]
NPO1943 Yucca schidigera Species Asparagaceae Eukaryota bark n.a. n.a. PMID[15165156]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1943 Yucca schidigera Species Asparagaceae 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
NPT81 Cell Line A549 Homo sapiens Activity = 14.0 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 11.2 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 74.8 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 0.0 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 54.15 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 16.6 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Activity = 29.25 % PMID[507597]
NPT81 Cell Line A549 Homo sapiens Survival < 50.0 % PMID[507597]
NPT20 Organism Candida albicans Candida albicans MIC = 12.5 ug.mL-1 PMID[507596]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 6.25 ug.mL-1 PMID[507596]
NPT5425 Organism Pichia nakazawae Pichia nakazawae MIC = 3.13 ug.mL-1 PMID[507596]
NPT5426 Organism Debaryomyces hansenii Debaryomyces hansenii MIC > 100.0 ug.mL-1 PMID[507596]
NPT5427 Organism Hanseniaspora uvarum Hanseniaspora uvarum MIC > 100.0 ug.mL-1 PMID[507596]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 12.5 ug.mL-1 PMID[507596]

☑ 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 NPC249204 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 NPC325828
1.0 High Similarity NPC477451
1.0 High Similarity NPC477547
1.0 High Similarity NPC234352
1.0 High Similarity NPC250393
1.0 High Similarity NPC177834
1.0 High Similarity NPC48339
1.0 High Similarity NPC141769
1.0 High Similarity NPC297348
0.9885 High Similarity NPC291203
0.9885 High Similarity NPC294686
0.9885 High Similarity NPC174024
0.9885 High Similarity NPC291547
0.9885 High Similarity NPC471464
0.9885 High Similarity NPC473851
0.9885 High Similarity NPC131693
0.9885 High Similarity NPC222731
0.9885 High Similarity NPC475436
0.9885 High Similarity NPC217205
0.9885 High Similarity NPC264101
0.9885 High Similarity NPC179859
0.9885 High Similarity NPC312678
0.9885 High Similarity NPC253268
0.9773 High Similarity NPC211354
0.9773 High Similarity NPC473610
0.9773 High Similarity NPC6295
0.9773 High Similarity NPC473727
0.9773 High Similarity NPC107188
0.9773 High Similarity NPC107962
0.9773 High Similarity NPC475351
0.9773 High Similarity NPC19400
0.9773 High Similarity NPC206003
0.9773 High Similarity NPC474399
0.977 High Similarity NPC149400
0.977 High Similarity NPC88962
0.977 High Similarity NPC144790
0.9663 High Similarity NPC139271
0.9663 High Similarity NPC128572
0.9663 High Similarity NPC232037
0.9663 High Similarity NPC84111
0.9663 High Similarity NPC160426
0.9663 High Similarity NPC98018
0.9663 High Similarity NPC132080
0.9663 High Similarity NPC470865
0.9663 High Similarity NPC304011
0.9663 High Similarity NPC470866
0.9663 High Similarity NPC184617
0.9663 High Similarity NPC284104
0.9663 High Similarity NPC475625
0.9663 High Similarity NPC97700
0.9663 High Similarity NPC116756
0.9663 High Similarity NPC473601
0.9663 High Similarity NPC195297
0.9663 High Similarity NPC470864
0.9663 High Similarity NPC121453
0.9663 High Similarity NPC30856
0.9663 High Similarity NPC103616
0.9663 High Similarity NPC470863
0.9663 High Similarity NPC475643
0.9663 High Similarity NPC287483
0.9659 High Similarity NPC45959
0.9659 High Similarity NPC24960
0.9659 High Similarity NPC473774
0.9659 High Similarity NPC252253
0.9556 High Similarity NPC274200
0.9556 High Similarity NPC232611
0.9556 High Similarity NPC303069
0.9556 High Similarity NPC115165
0.9556 High Similarity NPC476112
0.9556 High Similarity NPC470861
0.9556 High Similarity NPC307534
0.9556 High Similarity NPC83137
0.9556 High Similarity NPC470862
0.9556 High Similarity NPC51520
0.9545 High Similarity NPC137004
0.9545 High Similarity NPC172838
0.954 High Similarity NPC473542
0.954 High Similarity NPC65550
0.9451 High Similarity NPC291548
0.9451 High Similarity NPC473518
0.9444 High Similarity NPC142264
0.9444 High Similarity NPC476510
0.9438 High Similarity NPC305418
0.9432 High Similarity NPC149966
0.9432 High Similarity NPC5632
0.9432 High Similarity NPC210759
0.9432 High Similarity NPC204881
0.9432 High Similarity NPC307167
0.9432 High Similarity NPC473830
0.9432 High Similarity NPC229801
0.9341 High Similarity NPC233649
0.9341 High Similarity NPC477223
0.9341 High Similarity NPC477222
0.9341 High Similarity NPC470028
0.9341 High Similarity NPC475207
0.9326 High Similarity NPC473726
0.9326 High Similarity NPC311246
0.9326 High Similarity NPC167644
0.931 High Similarity NPC281004
0.9239 High Similarity NPC473616
0.9222 High Similarity NPC309866
0.9222 High Similarity NPC113500
0.9222 High Similarity NPC3538
0.9222 High Similarity NPC175
0.9222 High Similarity NPC477224
0.9205 High Similarity NPC473472
0.9205 High Similarity NPC131466
0.9205 High Similarity NPC102725
0.9205 High Similarity NPC20822
0.9205 High Similarity NPC82955
0.913 High Similarity NPC470591
0.913 High Similarity NPC210157
0.9121 High Similarity NPC473065
0.9121 High Similarity NPC473067
0.9121 High Similarity NPC92196
0.9121 High Similarity NPC473064
0.9101 High Similarity NPC223143
0.9101 High Similarity NPC279329
0.9043 High Similarity NPC475574
0.9043 High Similarity NPC476512
0.9043 High Similarity NPC108227
0.9043 High Similarity NPC472081
0.9022 High Similarity NPC237071
0.9022 High Similarity NPC203434
0.9022 High Similarity NPC296936
0.9022 High Similarity NPC238796
0.9 High Similarity NPC476668
0.9 High Similarity NPC473637
0.9 High Similarity NPC36372
0.9 High Similarity NPC293609
0.8977 High Similarity NPC140446
0.8977 High Similarity NPC43912
0.8947 High Similarity NPC470029
0.8947 High Similarity NPC114700
0.8947 High Similarity NPC134967
0.8947 High Similarity NPC310138
0.8913 High Similarity NPC477494
0.8901 High Similarity NPC277774
0.8901 High Similarity NPC476669
0.8866 High Similarity NPC215408
0.8854 High Similarity NPC139181
0.8854 High Similarity NPC97260
0.8854 High Similarity NPC476837
0.8851 High Similarity NPC227260
0.8842 High Similarity NPC476839
0.8842 High Similarity NPC476838
0.883 High Similarity NPC473638
0.8804 High Similarity NPC473503
0.8804 High Similarity NPC30687
0.8804 High Similarity NPC475325
0.8791 High Similarity NPC59006
0.8776 High Similarity NPC54619
0.875 High Similarity NPC290612
0.875 High Similarity NPC310031
0.875 High Similarity NPC232044
0.875 High Similarity NPC80191
0.875 High Similarity NPC273290
0.8737 High Similarity NPC20028
0.871 High Similarity NPC469710
0.871 High Similarity NPC94582
0.871 High Similarity NPC57964
0.8696 High Similarity NPC171741
0.8696 High Similarity NPC470623
0.8696 High Similarity NPC224003
0.8696 High Similarity NPC18724
0.8696 High Similarity NPC323231
0.8687 High Similarity NPC475319
0.8687 High Similarity NPC49032
0.8687 High Similarity NPC92890
0.8687 High Similarity NPC202898
0.8687 High Similarity NPC51172
0.8687 High Similarity NPC125324
0.8646 High Similarity NPC477225
0.8621 High Similarity NPC296734
0.8621 High Similarity NPC470611
0.8617 High Similarity NPC473287
0.8605 High Similarity NPC257296
0.8605 High Similarity NPC248944
0.8605 High Similarity NPC7479
0.8602 High Similarity NPC267238
0.8602 High Similarity NPC253611
0.8602 High Similarity NPC77717
0.8602 High Similarity NPC148593
0.8602 High Similarity NPC471373
0.86 High Similarity NPC220836
0.86 High Similarity NPC151134
0.86 High Similarity NPC473817
0.86 High Similarity NPC92297
0.86 High Similarity NPC94086
0.86 High Similarity NPC233433
0.86 High Similarity NPC273002
0.8571 High Similarity NPC228059
0.8556 High Similarity NPC210658
0.8556 High Similarity NPC472396
0.8556 High Similarity NPC161928
0.8542 High Similarity NPC470030
0.8515 High Similarity NPC470867
0.8511 High Similarity NPC471425
0.8511 High Similarity NPC189575
0.8511 High Similarity NPC471429

  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 NPC249204 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
1.0 High Similarity NPD8171 Discontinued
0.8958 High Similarity NPD8170 Clinical (unspecified phase)
0.8605 High Similarity NPD6928 Phase 2
0.7658 Intermediate Similarity NPD8294 Approved
0.7658 Intermediate Similarity NPD8377 Approved
0.7593 Intermediate Similarity NPD8133 Approved
0.7589 Intermediate Similarity NPD8378 Approved
0.7589 Intermediate Similarity NPD8380 Approved
0.7589 Intermediate Similarity NPD8296 Approved
0.7589 Intermediate Similarity NPD8379 Approved
0.7589 Intermediate Similarity NPD8335 Approved
0.7576 Intermediate Similarity NPD7991 Discontinued
0.7434 Intermediate Similarity NPD8033 Approved
0.7168 Intermediate Similarity NPD7328 Approved
0.7168 Intermediate Similarity NPD7327 Approved
0.7105 Intermediate Similarity NPD7516 Approved
0.7045 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1811 Approved
0.6923 Remote Similarity NPD1810 Approved
0.6881 Remote Similarity NPD6412 Phase 2
0.6829 Remote Similarity NPD8449 Approved
0.6774 Remote Similarity NPD8450 Suspended
0.6757 Remote Similarity NPD8132 Clinical (unspecified phase)
0.675 Remote Similarity NPD7507 Approved
0.6696 Remote Similarity NPD6940 Discontinued
0.6695 Remote Similarity NPD7503 Approved
0.6667 Remote Similarity NPD8174 Phase 2
0.6638 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6593 Remote Similarity NPD4787 Phase 1
0.6593 Remote Similarity NPD2687 Approved
0.6593 Remote Similarity NPD2686 Approved
0.6593 Remote Similarity NPD2254 Approved
0.6585 Remote Similarity NPD7319 Approved
0.6504 Remote Similarity NPD7736 Approved
0.6465 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3669 Approved
0.6458 Remote Similarity NPD6114 Approved
0.6458 Remote Similarity NPD6118 Approved
0.6458 Remote Similarity NPD6697 Approved
0.6458 Remote Similarity NPD6115 Approved
0.6413 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6370 Approved
0.6354 Remote Similarity NPD6116 Phase 1
0.6311 Remote Similarity NPD8328 Phase 3
0.629 Remote Similarity NPD8293 Discontinued
0.625 Remote Similarity NPD6117 Approved
0.6211 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6198 Remote Similarity NPD6059 Approved
0.6198 Remote Similarity NPD6054 Approved
0.617 Remote Similarity NPD4808 Clinical (unspecified phase)
0.617 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6123 Approved
0.6111 Remote Similarity NPD371 Approved
0.6087 Remote Similarity NPD6686 Approved
0.6064 Remote Similarity NPD4245 Approved
0.6064 Remote Similarity NPD4244 Approved
0.6048 Remote Similarity NPD6067 Discontinued
0.6016 Remote Similarity NPD6016 Approved
0.6016 Remote Similarity NPD6015 Approved
0.6 Remote Similarity NPD7492 Approved
0.6 Remote Similarity NPD7525 Registered
0.5981 Remote Similarity NPD8035 Phase 2
0.5981 Remote Similarity NPD8034 Phase 2
0.5979 Remote Similarity NPD3703 Phase 2
0.5979 Remote Similarity NPD3702 Approved
0.5968 Remote Similarity NPD5988 Approved
0.5965 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5965 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5957 Remote Similarity NPD3698 Phase 2
0.5957 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5957 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5952 Remote Similarity NPD6616 Approved
0.5942 Remote Similarity NPD7625 Phase 1
0.5906 Remote Similarity NPD7078 Approved
0.5862 Remote Similarity NPD2267 Suspended
0.5841 Remote Similarity NPD1700 Approved
0.5833 Remote Similarity NPD5777 Approved
0.5804 Remote Similarity NPD7638 Approved
0.5784 Remote Similarity NPD1780 Approved
0.5784 Remote Similarity NPD1779 Approved
0.576 Remote Similarity NPD8517 Approved
0.576 Remote Similarity NPD8516 Approved
0.576 Remote Similarity NPD8515 Approved
0.576 Remote Similarity NPD8513 Phase 3
0.5755 Remote Similarity NPD7524 Approved
0.5752 Remote Similarity NPD7640 Approved
0.5752 Remote Similarity NPD7639 Approved
0.575 Remote Similarity NPD8297 Approved
0.575 Remote Similarity NPD6882 Approved
0.5743 Remote Similarity NPD7645 Phase 2
0.5736 Remote Similarity NPD6033 Approved
0.5729 Remote Similarity NPD4789 Approved
0.5726 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5698 Remote Similarity NPD887 Approved
0.5698 Remote Similarity NPD888 Phase 3
0.5698 Remote Similarity NPD893 Approved
0.5698 Remote Similarity NPD889 Approved
0.5698 Remote Similarity NPD895 Approved
0.5698 Remote Similarity NPD891 Phase 3
0.5698 Remote Similarity NPD894 Approved
0.5698 Remote Similarity NPD892 Phase 3
0.5698 Remote Similarity NPD890 Clinical (unspecified phase)
0.5691 Remote Similarity NPD6009 Approved
0.5684 Remote Similarity NPD5360 Phase 3
0.5684 Remote Similarity NPD5361 Clinical (unspecified phase)
0.568 Remote Similarity NPD6319 Approved
0.566 Remote Similarity NPD8308 Discontinued
0.5652 Remote Similarity NPD7632 Discontinued
0.5632 Remote Similarity NPD7346 Approved
0.5619 Remote Similarity NPD7338 Clinical (unspecified phase)
0.56 Remote Similarity NPD3701 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