Structure

Physi-Chem Properties

Molecular Weight:  622.41
Volume:  633.133
LogP:  3.559
LogD:  3.408
LogS:  -3.949
# Rotatable Bonds:  4
TPSA:  149.07
# H-Bond Aceptor:  9
# H-Bond Donor:  6
# Rings:  7
# Heavy Atoms:  9

MedChem Properties

QED Drug-Likeness Score:  0.26
Synthetic Accessibility Score:  6.373
Fsp3:  1.0
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.32
MDCK Permeability:  1.2076328857801855e-05
Pgp-inhibitor:  0.964
Pgp-substrate:  0.998
Human Intestinal Absorption (HIA):  0.049
20% Bioavailability (F20%):  0.031
30% Bioavailability (F30%):  0.95

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.094
Plasma Protein Binding (PPB):  57.470802307128906%
Volume Distribution (VD):  0.482
Pgp-substrate:  13.462641716003418%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.746
CYP2C19-inhibitor:  0.002
CYP2C19-substrate:  0.668
CYP2C9-inhibitor:  0.011
CYP2C9-substrate:  0.017
CYP2D6-inhibitor:  0.003
CYP2D6-substrate:  0.095
CYP3A4-inhibitor:  0.653
CYP3A4-substrate:  0.135

ADMET: Excretion

Clearance (CL):  0.998
Half-life (T1/2):  0.392

ADMET: Toxicity

hERG Blockers:  0.204
Human Hepatotoxicity (H-HT):  0.274
Drug-inuced Liver Injury (DILI):  0.031
AMES Toxicity:  0.06
Rat Oral Acute Toxicity:  0.359
Maximum Recommended Daily Dose:  0.929
Skin Sensitization:  0.921
Carcinogencity:  0.288
Eye Corrosion:  0.003
Eye Irritation:  0.011
Respiratory Toxicity:  0.982

Download Data

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

  Natural Product: NPC175

Natural Product ID:  NPC175
Common Name*:   VXHVFDQYSSFKAR-MVRGBOKSSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  VXHVFDQYSSFKAR-MVRGBOKSSA-N
Standard InCHI:  InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1
SMILES:  CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL500607
PubChem CID:   14241104
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
            • [CHEMONTID:0001687] Cucurbitacin glycosides

*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
NPO12927 Astragalus bicuspis Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18771242]
NPO12927 Astragalus bicuspis Species Fabaceae 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
NPT886 Cell Line NIH3T3 Mus musculus IC50 = 19510.0 nM PMID[502155]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 31180.0 nM PMID[502156]
NPT90 Cell Line DU-145 Homo sapiens IC50 = 19620.0 nM PMID[502156]
NPT71 Cell Line HEK293 Homo sapiens IC50 = 99400.0 nM PMID[502156]
NPT81 Cell Line A549 Homo sapiens IC50 = 29000.0 nM PMID[502156]
NPT165 Cell Line HeLa Homo sapiens IC50 = 17350.0 nM PMID[502156]
NPT841 Organism Leishmania major Leishmania major IC50 = 56510.0 nM PMID[502155]
NPT1175 Organism Spodoptera litura Spodoptera litura Activity_index = 70.1 n.a. PMID[502156]
NPT1175 Organism Spodoptera litura Spodoptera litura ED50 = 15.05 microg/cm2 PMID[502156]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 18.2 % PMID[502156]
NPT1175 Organism Spodoptera litura Spodoptera litura TIME = 321.6 hr PMID[502156]
NPT1175 Organism Spodoptera litura Spodoptera litura Activity = 0.212 g PMID[502156]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 90.9 % PMID[502156]

☑ 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 NPC175 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
0.9886 High Similarity NPC473064
0.9886 High Similarity NPC473065
0.9886 High Similarity NPC473067
0.9775 High Similarity NPC476510
0.9775 High Similarity NPC142264
0.9667 High Similarity NPC470028
0.9667 High Similarity NPC233649
0.9659 High Similarity NPC311246
0.9659 High Similarity NPC167644
0.9655 High Similarity NPC473542
0.9551 High Similarity NPC252253
0.9551 High Similarity NPC113500
0.9551 High Similarity NPC45959
0.9551 High Similarity NPC30687
0.9551 High Similarity NPC477224
0.9551 High Similarity NPC3538
0.9545 High Similarity NPC149966
0.9545 High Similarity NPC5632
0.954 High Similarity NPC82955
0.9451 High Similarity NPC475207
0.9438 High Similarity NPC144790
0.9438 High Similarity NPC88962
0.9438 High Similarity NPC149400
0.9438 High Similarity NPC473726
0.9432 High Similarity NPC279329
0.9425 High Similarity NPC281004
0.9355 High Similarity NPC472081
0.9355 High Similarity NPC476512
0.9355 High Similarity NPC108227
0.9341 High Similarity NPC139271
0.9341 High Similarity NPC304011
0.9333 High Similarity NPC253268
0.9333 High Similarity NPC312678
0.9333 High Similarity NPC473774
0.9333 High Similarity NPC174024
0.9333 High Similarity NPC131693
0.9333 High Similarity NPC291547
0.9333 High Similarity NPC475436
0.9333 High Similarity NPC473851
0.9333 High Similarity NPC24960
0.9333 High Similarity NPC179859
0.9326 High Similarity NPC307167
0.9326 High Similarity NPC36372
0.9326 High Similarity NPC293609
0.9326 High Similarity NPC210759
0.9326 High Similarity NPC59006
0.9326 High Similarity NPC229801
0.9318 High Similarity NPC473472
0.9318 High Similarity NPC228059
0.9318 High Similarity NPC20822
0.9318 High Similarity NPC102725
0.931 High Similarity NPC43912
0.931 High Similarity NPC140446
0.9255 High Similarity NPC470029
0.9255 High Similarity NPC310138
0.9255 High Similarity NPC134967
0.9255 High Similarity NPC114700
0.9247 High Similarity NPC470030
0.9239 High Similarity NPC477223
0.9239 High Similarity NPC477222
0.9231 High Similarity NPC474399
0.9222 High Similarity NPC297348
0.9222 High Similarity NPC477451
0.9222 High Similarity NPC177834
0.9222 High Similarity NPC477547
0.9222 High Similarity NPC234352
0.9222 High Similarity NPC141769
0.9222 High Similarity NPC325828
0.9222 High Similarity NPC48339
0.9222 High Similarity NPC277774
0.9222 High Similarity NPC250393
0.9222 High Similarity NPC249204
0.9213 High Similarity NPC223143
0.9213 High Similarity NPC65550
0.9158 High Similarity NPC97260
0.9158 High Similarity NPC476837
0.9158 High Similarity NPC139181
0.914 High Similarity NPC473638
0.913 High Similarity NPC121453
0.913 High Similarity NPC156377
0.9121 High Similarity NPC309866
0.9121 High Similarity NPC151214
0.9121 High Similarity NPC222731
0.9121 High Similarity NPC305418
0.9121 High Similarity NPC471464
0.9121 High Similarity NPC217205
0.9121 High Similarity NPC264101
0.9121 High Similarity NPC191915
0.9121 High Similarity NPC294686
0.9121 High Similarity NPC291203
0.9121 High Similarity NPC473503
0.9111 High Similarity NPC476668
0.9111 High Similarity NPC204881
0.9111 High Similarity NPC473830
0.9111 High Similarity NPC473637
0.9101 High Similarity NPC131466
0.908 High Similarity NPC290612
0.9032 High Similarity NPC476112
0.9032 High Similarity NPC307534
0.9032 High Similarity NPC274200
0.9022 High Similarity NPC473610
0.9022 High Similarity NPC6295
0.9022 High Similarity NPC107962
0.9022 High Similarity NPC469710
0.9022 High Similarity NPC107188
0.9022 High Similarity NPC19400
0.9022 High Similarity NPC473727
0.9022 High Similarity NPC206003
0.9022 High Similarity NPC475351
0.9022 High Similarity NPC92196
0.9022 High Similarity NPC211354
0.9011 High Similarity NPC137004
0.9011 High Similarity NPC476669
0.9011 High Similarity NPC172838
0.8966 High Similarity NPC474156
0.8947 High Similarity NPC477225
0.8947 High Similarity NPC475574
0.8947 High Similarity NPC476839
0.8947 High Similarity NPC476838
0.8936 High Similarity NPC473616
0.8936 High Similarity NPC473518
0.8925 High Similarity NPC30856
0.8925 High Similarity NPC128572
0.8925 High Similarity NPC103616
0.8925 High Similarity NPC84111
0.8925 High Similarity NPC195297
0.8925 High Similarity NPC184617
0.8925 High Similarity NPC203434
0.8925 High Similarity NPC287483
0.8925 High Similarity NPC252056
0.8925 High Similarity NPC470866
0.8925 High Similarity NPC475643
0.8925 High Similarity NPC116756
0.8925 High Similarity NPC284104
0.8925 High Similarity NPC97700
0.8925 High Similarity NPC98018
0.8925 High Similarity NPC470863
0.8925 High Similarity NPC132080
0.8925 High Similarity NPC232037
0.8925 High Similarity NPC470865
0.8925 High Similarity NPC475625
0.8925 High Similarity NPC473287
0.8925 High Similarity NPC160426
0.8925 High Similarity NPC473601
0.8925 High Similarity NPC470864
0.8925 High Similarity NPC237071
0.8925 High Similarity NPC238796
0.8913 High Similarity NPC475325
0.8876 High Similarity NPC161928
0.8876 High Similarity NPC210658
0.8876 High Similarity NPC472396
0.8864 High Similarity NPC273290
0.8864 High Similarity NPC232044
0.8842 High Similarity NPC41843
0.883 High Similarity NPC303069
0.883 High Similarity NPC83137
0.883 High Similarity NPC51520
0.883 High Similarity NPC470862
0.883 High Similarity NPC115165
0.883 High Similarity NPC470861
0.883 High Similarity NPC232611
0.8778 High Similarity NPC128475
0.875 High Similarity NPC227260
0.875 High Similarity NPC31346
0.8737 High Similarity NPC291548
0.8736 High Similarity NPC475388
0.8736 High Similarity NPC296734
0.8736 High Similarity NPC470611
0.8723 High Similarity NPC296936
0.8696 High Similarity NPC473066
0.8632 High Similarity NPC470591
0.8617 High Similarity NPC477494
0.8617 High Similarity NPC94582
0.8617 High Similarity NPC57964
0.8557 High Similarity NPC477172
0.8556 High Similarity NPC471240
0.8542 High Similarity NPC292775
0.8529 High Similarity NPC473062
0.8526 High Similarity NPC472989
0.8515 High Similarity NPC476835
0.8506 High Similarity NPC7479
0.8506 High Similarity NPC248944
0.8506 High Similarity NPC257296
0.8485 Intermediate Similarity NPC475365
0.8438 Intermediate Similarity NPC210157
0.8427 Intermediate Similarity NPC470070
0.8421 Intermediate Similarity NPC21897
0.8416 Intermediate Similarity NPC476513
0.8404 Intermediate Similarity NPC256104
0.8404 Intermediate Similarity NPC211845
0.8404 Intermediate Similarity NPC224003
0.8404 Intermediate Similarity NPC122083
0.8404 Intermediate Similarity NPC323231
0.8404 Intermediate Similarity NPC470623
0.8404 Intermediate Similarity NPC18724
0.8404 Intermediate Similarity NPC182740
0.8404 Intermediate Similarity NPC171741
0.8384 Intermediate Similarity NPC213190
0.8316 Intermediate Similarity NPC77717
0.8316 Intermediate Similarity NPC267238

  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 NPC175 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
0.9222 High Similarity NPD8171 Discontinued
0.8506 High Similarity NPD6928 Phase 2
0.83 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7991 Discontinued
0.7434 Intermediate Similarity NPD8377 Approved
0.7434 Intermediate Similarity NPD8294 Approved
0.7411 Intermediate Similarity NPD7327 Approved
0.7411 Intermediate Similarity NPD7328 Approved
0.7368 Intermediate Similarity NPD8380 Approved
0.7368 Intermediate Similarity NPD8379 Approved
0.7368 Intermediate Similarity NPD8296 Approved
0.7368 Intermediate Similarity NPD8335 Approved
0.7368 Intermediate Similarity NPD8033 Approved
0.7368 Intermediate Similarity NPD8378 Approved
0.7356 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD7516 Approved
0.7207 Intermediate Similarity NPD8133 Approved
0.7033 Intermediate Similarity NPD1811 Approved
0.7033 Intermediate Similarity NPD1810 Approved
0.6975 Remote Similarity NPD7507 Approved
0.6818 Remote Similarity NPD6412 Phase 2
0.6803 Remote Similarity NPD7319 Approved
0.678 Remote Similarity NPD7503 Approved
0.6721 Remote Similarity NPD7736 Approved
0.6703 Remote Similarity NPD4787 Phase 1
0.6703 Remote Similarity NPD2686 Approved
0.6703 Remote Similarity NPD2687 Approved
0.6703 Remote Similarity NPD2254 Approved
0.6696 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6638 Remote Similarity NPD6940 Discontinued
0.6607 Remote Similarity NPD8174 Phase 2
0.6583 Remote Similarity NPD6370 Approved
0.6566 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6566 Remote Similarity NPD3669 Approved
0.6562 Remote Similarity NPD6118 Approved
0.6562 Remote Similarity NPD6115 Approved
0.6562 Remote Similarity NPD6697 Approved
0.6562 Remote Similarity NPD6114 Approved
0.6522 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6504 Remote Similarity NPD8293 Discontinued
0.6458 Remote Similarity NPD6116 Phase 1
0.6441 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6417 Remote Similarity NPD6054 Approved
0.6417 Remote Similarity NPD6059 Approved
0.6404 Remote Similarity NPD371 Approved
0.6378 Remote Similarity NPD8449 Approved
0.6354 Remote Similarity NPD6117 Approved
0.6328 Remote Similarity NPD8450 Suspended
0.6263 Remote Similarity NPD7525 Registered
0.623 Remote Similarity NPD6016 Approved
0.623 Remote Similarity NPD6015 Approved
0.6216 Remote Similarity NPD1700 Approved
0.621 Remote Similarity NPD7492 Approved
0.6179 Remote Similarity NPD5988 Approved
0.616 Remote Similarity NPD6616 Approved
0.6146 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6067 Discontinued
0.6129 Remote Similarity NPD8328 Phase 3
0.6111 Remote Similarity NPD7078 Approved
0.6105 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6105 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6082 Remote Similarity NPD3702 Approved
0.6082 Remote Similarity NPD3703 Phase 2
0.6075 Remote Similarity NPD8034 Phase 2
0.6075 Remote Similarity NPD8035 Phase 2
0.6053 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6053 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6686 Approved
0.6 Remote Similarity NPD4244 Approved
0.6 Remote Similarity NPD4245 Approved
0.5966 Remote Similarity NPD6882 Approved
0.5966 Remote Similarity NPD8297 Approved
0.5938 Remote Similarity NPD6033 Approved
0.5902 Remote Similarity NPD6009 Approved
0.5899 Remote Similarity NPD7625 Phase 1
0.5895 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5895 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5895 Remote Similarity NPD3698 Phase 2
0.5893 Remote Similarity NPD7638 Approved
0.5887 Remote Similarity NPD6319 Approved
0.5882 Remote Similarity NPD1780 Approved
0.5882 Remote Similarity NPD1779 Approved
0.5849 Remote Similarity NPD7524 Approved
0.5841 Remote Similarity NPD7639 Approved
0.5841 Remote Similarity NPD7640 Approved
0.581 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5795 Remote Similarity NPD2267 Suspended
0.5789 Remote Similarity NPD5360 Phase 3
0.5789 Remote Similarity NPD4159 Approved
0.5789 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5785 Remote Similarity NPD4632 Approved
0.5773 Remote Similarity NPD5777 Approved
0.5763 Remote Similarity NPD7320 Approved
0.5763 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5755 Remote Similarity NPD8308 Discontinued
0.5748 Remote Similarity NPD7604 Phase 2
0.5739 Remote Similarity NPD7632 Discontinued
0.5726 Remote Similarity NPD6675 Approved
0.5726 Remote Similarity NPD5739 Approved
0.5726 Remote Similarity NPD6008 Approved
0.5726 Remote Similarity NPD7128 Approved
0.5726 Remote Similarity NPD6402 Approved
0.5714 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6123 Approved
0.5714 Remote Similarity NPD6373 Approved
0.5714 Remote Similarity NPD6372 Approved
0.5688 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6700 Approved
0.5686 Remote Similarity NPD7645 Phase 2
0.567 Remote Similarity NPD4789 Approved
0.5636 Remote Similarity NPD6703 Approved
0.5636 Remote Similarity NPD6702 Approved
0.5632 Remote Similarity NPD895 Approved
0.5632 Remote Similarity NPD887 Approved
0.5632 Remote Similarity NPD894 Approved
0.5632 Remote Similarity NPD889 Approved
0.5631 Remote Similarity NPD4748 Discontinued
0.563 Remote Similarity NPD6899 Approved
0.563 Remote Similarity NPD6881 Approved
0.562 Remote Similarity NPD8130 Phase 1
0.562 Remote Similarity NPD6650 Approved
0.562 Remote Similarity NPD6649 Approved
0.5619 Remote Similarity NPD6695 Phase 3

  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