Structure

Physi-Chem Properties

Molecular Weight:  902.49
Volume:  874.012
LogP:  1.476
LogD:  0.84
LogS:  -3.149
# Rotatable Bonds:  12
TPSA:  287.14
# H-Bond Aceptor:  18
# H-Bond Donor:  11
# Rings:  8
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.107
Synthetic Accessibility Score:  6.319
Fsp3:  0.956
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:  -6.265
MDCK Permeability:  0.00016795890405774117
Pgp-inhibitor:  0.419
Pgp-substrate:  0.214
Human Intestinal Absorption (HIA):  0.993
20% Bioavailability (F20%):  0.542
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.026
Plasma Protein Binding (PPB):  78.30231475830078%
Volume Distribution (VD):  0.018
Pgp-substrate:  8.470943450927734%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.125
CYP2C19-inhibitor:  0.002
CYP2C19-substrate:  0.079
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.01
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.074
CYP3A4-inhibitor:  0.01
CYP3A4-substrate:  0.018

ADMET: Excretion

Clearance (CL):  0.478
Half-life (T1/2):  0.716

ADMET: Toxicity

hERG Blockers:  0.166
Human Hepatotoxicity (H-HT):  0.181
Drug-inuced Liver Injury (DILI):  0.023
AMES Toxicity:  0.095
Rat Oral Acute Toxicity:  0.261
Maximum Recommended Daily Dose:  0.053
Skin Sensitization:  0.363
Carcinogencity:  0.085
Eye Corrosion:  0.003
Eye Irritation:  0.006
Respiratory Toxicity:  0.727

Download Data

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

  Natural Product: NPC98696

Natural Product ID:  NPC98696
Common Name*:   Trigofoenoside A
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  KNZSXKKCTOYLSV-CMFXVJOOSA-N
Standard InCHI:  InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,23+,24?,25?,26?,27?,28-,29-,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1
SMILES:  C[C@H](CCC1([C@@H](C)C2C(CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1159453
PubChem CID:   10440782
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
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[11599360]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. seed n.a. PMID[21381697]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8210 Trigonella foenum-graecum 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
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 26.2 % PMID[532961]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 11.7 % PMID[532961]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 16.0 % PMID[532961]
NPT29 Organism Rattus norvegicus Rattus norvegicus Length = 93.0 mM PMID[532961]
NPT29 Organism Rattus norvegicus Rattus norvegicus Length = 111.2 mM PMID[532961]
NPT29 Organism Rattus norvegicus Rattus norvegicus Length = 74.7 mM PMID[532961]

☑ 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 NPC98696 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
0.99 High Similarity NPC102016
0.99 High Similarity NPC194207
0.99 High Similarity NPC6806
0.99 High Similarity NPC84956
0.99 High Similarity NPC171073
0.99 High Similarity NPC300557
0.99 High Similarity NPC218571
0.99 High Similarity NPC248746
0.99 High Similarity NPC244086
0.99 High Similarity NPC208383
0.99 High Similarity NPC477809
0.99 High Similarity NPC22779
0.99 High Similarity NPC46190
0.99 High Similarity NPC224098
0.99 High Similarity NPC73243
0.99 High Similarity NPC95051
0.99 High Similarity NPC249265
0.99 High Similarity NPC232054
0.99 High Similarity NPC475333
0.99 High Similarity NPC309278
0.99 High Similarity NPC470433
0.99 High Similarity NPC150372
0.99 High Similarity NPC475550
0.9899 High Similarity NPC283829
0.9899 High Similarity NPC230507
0.9899 High Similarity NPC113044
0.9899 High Similarity NPC161676
0.9899 High Similarity NPC470432
0.9899 High Similarity NPC14704
0.9899 High Similarity NPC305423
0.9802 High Similarity NPC222202
0.9802 High Similarity NPC247037
0.9802 High Similarity NPC87998
0.9802 High Similarity NPC269297
0.9802 High Similarity NPC23808
0.9802 High Similarity NPC224314
0.9802 High Similarity NPC477811
0.9798 High Similarity NPC181845
0.9706 High Similarity NPC13193
0.9706 High Similarity NPC477032
0.9706 High Similarity NPC475247
0.9706 High Similarity NPC476547
0.9706 High Similarity NPC294129
0.9706 High Similarity NPC477028
0.9706 High Similarity NPC124677
0.9703 High Similarity NPC477026
0.9703 High Similarity NPC475670
0.9703 High Similarity NPC306131
0.9703 High Similarity NPC40440
0.9703 High Similarity NPC42482
0.9703 High Similarity NPC70204
0.9703 High Similarity NPC477027
0.97 High Similarity NPC94272
0.9612 High Similarity NPC32361
0.9612 High Similarity NPC210569
0.9612 High Similarity NPC244431
0.9612 High Similarity NPC263359
0.9612 High Similarity NPC42171
0.9612 High Similarity NPC31896
0.9612 High Similarity NPC254255
0.9608 High Similarity NPC141433
0.9604 High Similarity NPC476539
0.9604 High Similarity NPC476540
0.9604 High Similarity NPC476538
0.9604 High Similarity NPC476541
0.9519 High Similarity NPC79900
0.9515 High Similarity NPC197231
0.9429 High Similarity NPC167183
0.9429 High Similarity NPC477810
0.9429 High Similarity NPC477808
0.9429 High Similarity NPC11548
0.9429 High Similarity NPC32707
0.9423 High Similarity NPC112274
0.9423 High Similarity NPC19888
0.9423 High Similarity NPC308140
0.9406 High Similarity NPC473923
0.9406 High Similarity NPC473476
0.9406 High Similarity NPC242748
0.9406 High Similarity NPC474569
0.9406 High Similarity NPC309448
0.934 High Similarity NPC63609
0.934 High Similarity NPC477029
0.934 High Similarity NPC477030
0.934 High Similarity NPC477031
0.9333 High Similarity NPC51154
0.9333 High Similarity NPC476546
0.9333 High Similarity NPC476693
0.9327 High Similarity NPC470748
0.9327 High Similarity NPC13190
0.9314 High Similarity NPC226642
0.9314 High Similarity NPC190395
0.93 High Similarity NPC272015
0.9252 High Similarity NPC477807
0.9245 High Similarity NPC208832
0.9223 High Similarity NPC295980
0.9223 High Similarity NPC220427
0.9216 High Similarity NPC26798
0.9159 High Similarity NPC148965
0.9151 High Similarity NPC469348
0.9151 High Similarity NPC307642
0.9151 High Similarity NPC469347
0.9135 High Similarity NPC476835
0.9135 High Similarity NPC302057
0.9126 High Similarity NPC473469
0.9118 High Similarity NPC470885
0.9118 High Similarity NPC187400
0.9118 High Similarity NPC221562
0.91 High Similarity NPC282669
0.9091 High Similarity NPC473890
0.9091 High Similarity NPC243728
0.9083 High Similarity NPC473633
0.9083 High Similarity NPC195560
0.9083 High Similarity NPC229962
0.9083 High Similarity NPC476085
0.9038 High Similarity NPC128123
0.9038 High Similarity NPC7213
0.9029 High Similarity NPC127801
0.9029 High Similarity NPC152584
0.9029 High Similarity NPC208594
0.9029 High Similarity NPC194842
0.9029 High Similarity NPC160816
0.9029 High Similarity NPC208477
0.9029 High Similarity NPC269627
0.9029 High Similarity NPC69737
0.9 High Similarity NPC198325
0.9 High Similarity NPC207243
0.9 High Similarity NPC158088
0.9 High Similarity NPC233391
0.9 High Similarity NPC50689
0.8991 High Similarity NPC475403
0.8991 High Similarity NPC475357
0.8991 High Similarity NPC160888
0.8991 High Similarity NPC476691
0.8991 High Similarity NPC476692
0.8972 High Similarity NPC476671
0.8972 High Similarity NPC144068
0.8962 High Similarity NPC114188
0.8952 High Similarity NPC250089
0.8952 High Similarity NPC14630
0.8952 High Similarity NPC157530
0.8942 High Similarity NPC208650
0.8942 High Similarity NPC181467
0.8942 High Similarity NPC63368
0.8942 High Similarity NPC14946
0.8932 High Similarity NPC475365
0.8922 High Similarity NPC288694
0.8922 High Similarity NPC312553
0.8922 High Similarity NPC159036
0.8919 High Similarity NPC476545
0.8919 High Similarity NPC249553
0.8919 High Similarity NPC476544
0.8919 High Similarity NPC182900
0.8919 High Similarity NPC476543
0.8909 High Similarity NPC161738
0.8899 High Similarity NPC20979
0.8899 High Similarity NPC100048
0.8899 High Similarity NPC476690
0.8857 High Similarity NPC180183
0.8857 High Similarity NPC125324
0.8857 High Similarity NPC51172
0.8857 High Similarity NPC159005
0.8857 High Similarity NPC6931
0.8857 High Similarity NPC49032
0.8857 High Similarity NPC246124
0.8839 High Similarity NPC15918
0.8839 High Similarity NPC169816
0.8839 High Similarity NPC305771
0.8839 High Similarity NPC94072
0.8839 High Similarity NPC43842
0.8835 High Similarity NPC31907
0.8835 High Similarity NPC472252
0.8835 High Similarity NPC16573
0.8835 High Similarity NPC189852
0.8835 High Similarity NPC131479
0.8835 High Similarity NPC245280
0.8835 High Similarity NPC475701
0.8835 High Similarity NPC114874
0.8835 High Similarity NPC286969
0.8835 High Similarity NPC155010
0.8835 High Similarity NPC473020
0.8835 High Similarity NPC120123
0.8835 High Similarity NPC213190
0.8835 High Similarity NPC16520
0.8835 High Similarity NPC8039
0.8835 High Similarity NPC211879
0.8835 High Similarity NPC157659
0.8824 High Similarity NPC470434
0.8824 High Similarity NPC267510
0.8818 High Similarity NPC10366
0.88 High Similarity NPC207617
0.8785 High Similarity NPC92710
0.8774 High Similarity NPC151134
0.8762 High Similarity NPC54619
0.8761 High Similarity NPC256983
0.8761 High Similarity NPC202261
0.8761 High Similarity NPC257207
0.8761 High Similarity NPC106589
0.8761 High Similarity NPC295133
0.875 High Similarity NPC165033
0.875 High Similarity NPC474464

  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 NPC98696 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
0.8333 Intermediate Similarity NPD8377 Approved
0.8333 Intermediate Similarity NPD8294 Approved
0.8317 Intermediate Similarity NPD8171 Discontinued
0.8261 Intermediate Similarity NPD8380 Approved
0.8261 Intermediate Similarity NPD8379 Approved
0.8261 Intermediate Similarity NPD8296 Approved
0.8261 Intermediate Similarity NPD8378 Approved
0.8261 Intermediate Similarity NPD8033 Approved
0.8261 Intermediate Similarity NPD8335 Approved
0.8115 Intermediate Similarity NPD8450 Suspended
0.8073 Intermediate Similarity NPD6412 Phase 2
0.8033 Intermediate Similarity NPD8449 Approved
0.7845 Intermediate Similarity NPD7328 Approved
0.7845 Intermediate Similarity NPD7327 Approved
0.7807 Intermediate Similarity NPD8133 Approved
0.7778 Intermediate Similarity NPD7516 Approved
0.7647 Intermediate Similarity NPD7503 Approved
0.7568 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD7507 Approved
0.7304 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD6370 Approved
0.728 Intermediate Similarity NPD7736 Approved
0.7236 Intermediate Similarity NPD8328 Phase 3
0.7222 Intermediate Similarity NPD7319 Approved
0.72 Intermediate Similarity NPD8293 Discontinued
0.7167 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD6059 Approved
0.7131 Intermediate Similarity NPD6054 Approved
0.7129 Intermediate Similarity NPD6928 Phase 2
0.7071 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD6686 Approved
0.6981 Remote Similarity NPD7524 Approved
0.697 Remote Similarity NPD6942 Approved
0.697 Remote Similarity NPD7339 Approved
0.696 Remote Similarity NPD6067 Discontinued
0.6935 Remote Similarity NPD6016 Approved
0.6935 Remote Similarity NPD6015 Approved
0.6905 Remote Similarity NPD7492 Approved
0.688 Remote Similarity NPD5988 Approved
0.6857 Remote Similarity NPD7338 Clinical (unspecified phase)
0.685 Remote Similarity NPD6616 Approved
0.6822 Remote Similarity NPD4751 Clinical (unspecified phase)
0.68 Remote Similarity NPD8515 Approved
0.68 Remote Similarity NPD8517 Approved
0.68 Remote Similarity NPD8516 Approved
0.68 Remote Similarity NPD8513 Phase 3
0.6797 Remote Similarity NPD7078 Approved
0.6796 Remote Similarity NPD7525 Registered
0.6762 Remote Similarity NPD6695 Phase 3
0.6699 Remote Similarity NPD7645 Phase 2
0.6694 Remote Similarity NPD6882 Approved
0.6694 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD7750 Discontinued
0.6667 Remote Similarity NPD6399 Phase 3
0.6615 Remote Similarity NPD6033 Approved
0.6613 Remote Similarity NPD6009 Approved
0.6612 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6587 Remote Similarity NPD6319 Approved
0.6569 Remote Similarity NPD6933 Approved
0.6542 Remote Similarity NPD4786 Approved
0.6538 Remote Similarity NPD6929 Approved
0.6535 Remote Similarity NPD4784 Approved
0.6535 Remote Similarity NPD4785 Approved
0.6525 Remote Similarity NPD7625 Phase 1
0.6522 Remote Similarity NPD7638 Approved
0.6504 Remote Similarity NPD4632 Approved
0.65 Remote Similarity NPD7320 Approved
0.65 Remote Similarity NPD4243 Approved
0.6476 Remote Similarity NPD6930 Phase 2
0.6476 Remote Similarity NPD6931 Approved
0.6471 Remote Similarity NPD5739 Approved
0.6471 Remote Similarity NPD7128 Approved
0.6471 Remote Similarity NPD6675 Approved
0.6471 Remote Similarity NPD6402 Approved
0.6471 Remote Similarity NPD6008 Approved
0.6466 Remote Similarity NPD7640 Approved
0.6466 Remote Similarity NPD7639 Approved
0.6446 Remote Similarity NPD6373 Approved
0.6446 Remote Similarity NPD6372 Approved
0.6435 Remote Similarity NPD6084 Phase 2
0.6435 Remote Similarity NPD6083 Phase 2
0.6404 Remote Similarity NPD7991 Discontinued
0.6391 Remote Similarity NPD5956 Approved
0.6373 Remote Similarity NPD6926 Approved
0.6373 Remote Similarity NPD6924 Approved
0.6364 Remote Similarity NPD6881 Approved
0.6364 Remote Similarity NPD6899 Approved
0.6355 Remote Similarity NPD3667 Approved
0.6346 Remote Similarity NPD6925 Approved
0.6346 Remote Similarity NPD6932 Approved
0.6346 Remote Similarity NPD5776 Phase 2
0.6341 Remote Similarity NPD6649 Approved
0.6341 Remote Similarity NPD6650 Approved
0.6341 Remote Similarity NPD8130 Phase 1
0.6321 Remote Similarity NPD4748 Discontinued
0.6293 Remote Similarity NPD4755 Approved
0.6286 Remote Similarity NPD7145 Approved
0.6283 Remote Similarity NPD7087 Discontinued
0.6281 Remote Similarity NPD5697 Approved
0.6281 Remote Similarity NPD5701 Approved
0.626 Remote Similarity NPD7290 Approved
0.626 Remote Similarity NPD4634 Approved
0.626 Remote Similarity NPD7102 Approved
0.626 Remote Similarity NPD6883 Approved
0.625 Remote Similarity NPD6051 Approved
0.625 Remote Similarity NPD4753 Phase 2
0.6239 Remote Similarity NPD3665 Phase 1
0.6239 Remote Similarity NPD3133 Approved
0.6239 Remote Similarity NPD3666 Approved
0.6228 Remote Similarity NPD4202 Approved
0.6226 Remote Similarity NPD6683 Phase 2
0.622 Remote Similarity NPD7115 Discovery
0.621 Remote Similarity NPD6847 Approved
0.621 Remote Similarity NPD6617 Approved
0.621 Remote Similarity NPD6869 Approved
0.6186 Remote Similarity NPD5285 Approved
0.6186 Remote Similarity NPD4700 Approved
0.6186 Remote Similarity NPD5286 Approved
0.6186 Remote Similarity NPD4696 Approved
0.6183 Remote Similarity NPD7604 Phase 2
0.6182 Remote Similarity NPD6893 Approved
0.6179 Remote Similarity NPD6013 Approved
0.6179 Remote Similarity NPD6012 Approved
0.6179 Remote Similarity NPD6014 Approved
0.6176 Remote Similarity NPD7150 Approved
0.6176 Remote Similarity NPD7151 Approved
0.6176 Remote Similarity NPD7152 Approved
0.6174 Remote Similarity NPD7748 Approved
0.6168 Remote Similarity NPD7514 Phase 3
0.6161 Remote Similarity NPD6903 Approved
0.6161 Remote Similarity NPD7513 Clinical (unspecified phase)
0.616 Remote Similarity NPD6053 Discontinued
0.6154 Remote Similarity NPD5275 Approved
0.6154 Remote Similarity NPD7902 Approved
0.6154 Remote Similarity NPD5983 Phase 2
0.6154 Remote Similarity NPD4190 Phase 3
0.614 Remote Similarity NPD7637 Suspended
0.614 Remote Similarity NPD8034 Phase 2
0.614 Remote Similarity NPD8035 Phase 2
0.6139 Remote Similarity NPD6923 Approved
0.6139 Remote Similarity NPD6922 Approved
0.6134 Remote Similarity NPD4159 Approved
0.6126 Remote Similarity NPD7521 Approved
0.6126 Remote Similarity NPD5330 Approved
0.6126 Remote Similarity NPD7146 Approved
0.6126 Remote Similarity NPD7334 Approved
0.6126 Remote Similarity NPD6409 Approved
0.6126 Remote Similarity NPD6684 Approved
0.6121 Remote Similarity NPD5695 Phase 3
0.6119 Remote Similarity NPD8336 Approved
0.6119 Remote Similarity NPD8337 Approved
0.6111 Remote Similarity NPD6902 Approved
0.6106 Remote Similarity NPD5328 Approved
0.6102 Remote Similarity NPD4225 Approved
0.6102 Remote Similarity NPD5696 Approved
0.6098 Remote Similarity NPD6011 Approved
0.609 Remote Similarity NPD6336 Discontinued
0.6083 Remote Similarity NPD5211 Phase 2
0.6083 Remote Similarity NPD5225 Approved
0.6083 Remote Similarity NPD5226 Approved
0.6083 Remote Similarity NPD5224 Approved
0.6083 Remote Similarity NPD4633 Approved
0.608 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6078 Remote Similarity NPD7144 Approved
0.6078 Remote Similarity NPD7143 Approved
0.6075 Remote Similarity NPD4195 Approved
0.6066 Remote Similarity NPD4767 Approved
0.6066 Remote Similarity NPD4768 Approved
0.6033 Remote Similarity NPD5175 Approved
0.6033 Remote Similarity NPD5174 Approved
0.6019 Remote Similarity NPD7332 Phase 2
0.6019 Remote Similarity NPD7509 Discontinued
0.6 Remote Similarity NPD6079 Approved
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD7515 Phase 2
0.5984 Remote Similarity NPD5141 Approved
0.5983 Remote Similarity NPD5210 Approved
0.5983 Remote Similarity NPD4629 Approved
0.5983 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5982 Remote Similarity NPD3618 Phase 1
0.5968 Remote Similarity NPD4730 Approved
0.5968 Remote Similarity NPD4729 Approved
0.5966 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5963 Remote Similarity NPD6898 Phase 1
0.595 Remote Similarity NPD7632 Discontinued
0.5946 Remote Similarity NPD3668 Phase 3
0.5929 Remote Similarity NPD4250 Approved
0.5929 Remote Similarity NPD4251 Approved
0.5926 Remote Similarity NPD8074 Phase 3
0.592 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5913 Remote Similarity NPD3168 Discontinued
0.5909 Remote Similarity NPD4221 Approved
0.5909 Remote Similarity NPD4223 Phase 3
0.5905 Remote Similarity NPD1810 Approved
0.5905 Remote Similarity NPD1811 Approved
0.5902 Remote Similarity NPD4754 Approved
0.5897 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5897 Remote Similarity NPD7900 Approved
0.5893 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5893 Remote Similarity NPD5329 Approved

  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