Structure

Physi-Chem Properties

Molecular Weight:  902.49
Volume:  874.012
LogP:  1.522
LogD:  2.569
LogS:  -3.4
# Rotatable Bonds:  13
TPSA:  287.14
# H-Bond Aceptor:  18
# H-Bond Donor:  11
# Rings:  8
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.101
Synthetic Accessibility Score:  6.24
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:  -6.309
MDCK Permeability:  0.0003972076519858092
Pgp-inhibitor:  0.09
Pgp-substrate:  0.997
Human Intestinal Absorption (HIA):  0.998
20% Bioavailability (F20%):  0.066
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.028
Plasma Protein Binding (PPB):  54.5626106262207%
Volume Distribution (VD):  0.095
Pgp-substrate:  9.107678413391113%

ADMET: Metabolism

CYP1A2-inhibitor:  0.002
CYP1A2-substrate:  0.048
CYP2C19-inhibitor:  0.002
CYP2C19-substrate:  0.062
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.005
CYP2D6-inhibitor:  0.002
CYP2D6-substrate:  0.028
CYP3A4-inhibitor:  0.027
CYP3A4-substrate:  0.024

ADMET: Excretion

Clearance (CL):  0.663
Half-life (T1/2):  0.795

ADMET: Toxicity

hERG Blockers:  0.603
Human Hepatotoxicity (H-HT):  0.199
Drug-inuced Liver Injury (DILI):  0.034
AMES Toxicity:  0.099
Rat Oral Acute Toxicity:  0.094
Maximum Recommended Daily Dose:  0.031
Skin Sensitization:  0.956
Carcinogencity:  0.212
Eye Corrosion:  0.003
Eye Irritation:  0.009
Respiratory Toxicity:  0.974

Download Data

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

  Natural Product: NPC128123

Natural Product ID:  NPC128123
Common Name*:   Pseudoprototimosaponin Aiii
IUPAC Name:   n.a.
Synonyms:   Pseudoprototimosaponin AIII
Standard InCHIKey:  ROHLIYKWVMBBFX-XNZAAYBPSA-N
Standard InCHI:  InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/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]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)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:   CHEMBL500730
PubChem CID:   44575944
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
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota rhizomes n.a. n.a. PMID[19757853]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. rhizome n.a. PMID[21370894]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota Rhizomes n.a. n.a. PMID[8482946]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26741 Anemarrhena asphodeloides 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
NPT32 Organism Mus musculus Mus musculus Activity = 82.8 % PMID[476565]
NPT32 Organism Mus musculus Mus musculus ID50 = 4.33 mg.kg-1 PMID[476565]

☑ 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 NPC128123 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
0.9706 High Similarity NPC92710
0.9333 High Similarity NPC476546
0.9245 High Similarity NPC208832
0.9238 High Similarity NPC308140
0.9038 High Similarity NPC98696
0.8981 High Similarity NPC148965
0.8972 High Similarity NPC476693
0.8962 High Similarity NPC476547
0.8952 High Similarity NPC102016
0.8952 High Similarity NPC95051
0.8952 High Similarity NPC73243
0.8952 High Similarity NPC475550
0.8952 High Similarity NPC309278
0.8952 High Similarity NPC249265
0.8952 High Similarity NPC218571
0.8952 High Similarity NPC194207
0.8952 High Similarity NPC244086
0.8952 High Similarity NPC232054
0.8952 High Similarity NPC84956
0.8952 High Similarity NPC475333
0.8952 High Similarity NPC22779
0.8952 High Similarity NPC150372
0.8952 High Similarity NPC470433
0.8952 High Similarity NPC171073
0.8952 High Similarity NPC6806
0.8952 High Similarity NPC208383
0.8952 High Similarity NPC248746
0.8952 High Similarity NPC300557
0.8952 High Similarity NPC46190
0.8952 High Similarity NPC477809
0.8952 High Similarity NPC224098
0.8942 High Similarity NPC14704
0.8942 High Similarity NPC161676
0.8942 High Similarity NPC283829
0.8942 High Similarity NPC305423
0.8942 High Similarity NPC94272
0.8942 High Similarity NPC473469
0.8942 High Similarity NPC470432
0.8942 High Similarity NPC230507
0.8942 High Similarity NPC113044
0.8879 High Similarity NPC263359
0.8879 High Similarity NPC210569
0.8879 High Similarity NPC31896
0.8879 High Similarity NPC32361
0.8879 High Similarity NPC244431
0.8868 High Similarity NPC222202
0.8868 High Similarity NPC224314
0.8868 High Similarity NPC477811
0.8868 High Similarity NPC269297
0.8868 High Similarity NPC23808
0.8868 High Similarity NPC247037
0.8868 High Similarity NPC87998
0.8857 High Similarity NPC7213
0.8857 High Similarity NPC220427
0.8846 High Similarity NPC269627
0.8846 High Similarity NPC208477
0.8846 High Similarity NPC208594
0.8846 High Similarity NPC127801
0.8846 High Similarity NPC181845
0.8846 High Similarity NPC194842
0.8846 High Similarity NPC242748
0.8846 High Similarity NPC69737
0.8846 High Similarity NPC160816
0.8846 High Similarity NPC152584
0.8818 High Similarity NPC475357
0.8796 High Similarity NPC79900
0.8785 High Similarity NPC197231
0.8785 High Similarity NPC124677
0.8785 High Similarity NPC477028
0.8785 High Similarity NPC294129
0.8785 High Similarity NPC477032
0.8785 High Similarity NPC475247
0.8785 High Similarity NPC13193
0.8774 High Similarity NPC70204
0.8774 High Similarity NPC306131
0.8774 High Similarity NPC475670
0.8774 High Similarity NPC40440
0.8774 High Similarity NPC477026
0.8774 High Similarity NPC477027
0.8774 High Similarity NPC42482
0.8762 High Similarity NPC190395
0.8762 High Similarity NPC208650
0.8762 High Similarity NPC14946
0.8762 High Similarity NPC63368
0.8762 High Similarity NPC181467
0.8738 High Similarity NPC159036
0.8738 High Similarity NPC312553
0.8738 High Similarity NPC288694
0.8716 High Similarity NPC32707
0.8716 High Similarity NPC477810
0.8716 High Similarity NPC167183
0.8704 High Similarity NPC42171
0.8704 High Similarity NPC254255
0.8704 High Similarity NPC19888
0.8692 High Similarity NPC141433
0.8679 High Similarity NPC159005
0.8679 High Similarity NPC476538
0.8679 High Similarity NPC476541
0.8679 High Similarity NPC51172
0.8679 High Similarity NPC180183
0.8679 High Similarity NPC246124
0.8679 High Similarity NPC476540
0.8679 High Similarity NPC6931
0.8679 High Similarity NPC476539
0.8679 High Similarity NPC49032
0.8679 High Similarity NPC125324
0.8667 High Similarity NPC473923
0.8667 High Similarity NPC309448
0.8667 High Similarity NPC473476
0.8667 High Similarity NPC474569
0.8654 High Similarity NPC286969
0.8654 High Similarity NPC16573
0.8654 High Similarity NPC473020
0.8654 High Similarity NPC157659
0.8654 High Similarity NPC31907
0.8654 High Similarity NPC8039
0.8654 High Similarity NPC114874
0.8654 High Similarity NPC120123
0.8654 High Similarity NPC245280
0.8654 High Similarity NPC211879
0.8654 High Similarity NPC155010
0.8654 High Similarity NPC16520
0.8654 High Similarity NPC472252
0.8654 High Similarity NPC189852
0.8654 High Similarity NPC131479
0.8649 High Similarity NPC476691
0.8649 High Similarity NPC476692
0.8624 High Similarity NPC307642
0.8611 High Similarity NPC470748
0.8611 High Similarity NPC114188
0.86 High Similarity NPC291203
0.86 High Similarity NPC217205
0.8598 High Similarity NPC151134
0.8598 High Similarity NPC476835
0.8598 High Similarity NPC302057
0.8585 High Similarity NPC54619
0.8571 High Similarity NPC165033
0.8571 High Similarity NPC187400
0.8571 High Similarity NPC273879
0.8571 High Similarity NPC475521
0.8571 High Similarity NPC221562
0.8571 High Similarity NPC470885
0.8571 High Similarity NPC475365
0.8559 High Similarity NPC20979
0.8559 High Similarity NPC476690
0.8559 High Similarity NPC100048
0.8558 High Similarity NPC272015
0.8558 High Similarity NPC136816
0.8545 High Similarity NPC477808
0.8545 High Similarity NPC11548
0.8544 High Similarity NPC473200
0.8544 High Similarity NPC7341
0.8544 High Similarity NPC282669
0.8532 High Similarity NPC112274
0.8529 High Similarity NPC76486
0.8519 High Similarity NPC470867
0.8515 High Similarity NPC473610
0.8515 High Similarity NPC6295
0.8515 High Similarity NPC19400
0.8515 High Similarity NPC211354
0.8515 High Similarity NPC107188
0.8515 High Similarity NPC473727
0.8515 High Similarity NPC206003
0.8515 High Similarity NPC107962
0.8515 High Similarity NPC475351
0.8505 High Similarity NPC295980
0.8505 High Similarity NPC475634
0.85 High Similarity NPC477547
0.85 High Similarity NPC250393
0.85 High Similarity NPC177834
0.85 High Similarity NPC477451
0.85 High Similarity NPC48339
0.85 High Similarity NPC297348
0.85 High Similarity NPC325828
0.85 High Similarity NPC172838
0.85 High Similarity NPC249204
0.85 High Similarity NPC234352
0.85 High Similarity NPC137004
0.85 High Similarity NPC141769
0.8491 Intermediate Similarity NPC26798
0.8482 Intermediate Similarity NPC10366
0.8476 Intermediate Similarity NPC213190
0.8476 Intermediate Similarity NPC473198
0.8468 Intermediate Similarity NPC477030
0.8468 Intermediate Similarity NPC477029
0.8468 Intermediate Similarity NPC477031
0.8468 Intermediate Similarity NPC63609
0.8462 Intermediate Similarity NPC4831
0.8462 Intermediate Similarity NPC309425
0.8462 Intermediate Similarity NPC472023
0.8462 Intermediate Similarity NPC47566
0.8462 Intermediate Similarity NPC129372
0.8462 Intermediate Similarity NPC88000
0.8462 Intermediate Similarity NPC160734
0.8455 Intermediate Similarity NPC51154
0.8455 Intermediate Similarity NPC144068
0.8447 Intermediate Similarity NPC234287
0.8447 Intermediate Similarity NPC280825
0.844 Intermediate Similarity NPC65167
0.844 Intermediate Similarity NPC13190

  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 NPC128123 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
0.85 High Similarity NPD8171 Discontinued
0.8333 Intermediate Similarity NPD8377 Approved
0.8333 Intermediate Similarity NPD8294 Approved
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
0.7845 Intermediate Similarity NPD7328 Approved
0.7845 Intermediate Similarity NPD7327 Approved
0.7807 Intermediate Similarity NPD8133 Approved
0.7778 Intermediate Similarity NPD7516 Approved
0.7727 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7503 Approved
0.7434 Intermediate Similarity NPD6412 Phase 2
0.7402 Intermediate Similarity NPD8450 Suspended
0.7398 Intermediate Similarity NPD7507 Approved
0.7323 Intermediate Similarity NPD8449 Approved
0.7311 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD6928 Phase 2
0.7222 Intermediate Similarity NPD7319 Approved
0.696 Remote Similarity NPD8328 Phase 3
0.6875 Remote Similarity NPD7736 Approved
0.678 Remote Similarity NPD6686 Approved
0.6746 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD8293 Discontinued
0.6635 Remote Similarity NPD7525 Registered
0.6587 Remote Similarity NPD6059 Approved
0.6587 Remote Similarity NPD6054 Approved
0.6549 Remote Similarity NPD7991 Discontinued
0.6525 Remote Similarity NPD7625 Phase 1
0.6514 Remote Similarity NPD7524 Approved
0.6434 Remote Similarity NPD6067 Discontinued
0.6408 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6406 Remote Similarity NPD6015 Approved
0.6406 Remote Similarity NPD6016 Approved
0.6389 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6385 Remote Similarity NPD7492 Approved
0.6381 Remote Similarity NPD7645 Phase 2
0.6379 Remote Similarity NPD7638 Approved
0.6357 Remote Similarity NPD5988 Approved
0.6336 Remote Similarity NPD6616 Approved
0.6325 Remote Similarity NPD7640 Approved
0.6325 Remote Similarity NPD7639 Approved
0.6321 Remote Similarity NPD4748 Discontinued
0.6311 Remote Similarity NPD6942 Approved
0.6311 Remote Similarity NPD7339 Approved
0.6296 Remote Similarity NPD6695 Phase 3
0.629 Remote Similarity NPD6882 Approved
0.629 Remote Similarity NPD8297 Approved
0.6288 Remote Similarity NPD7078 Approved
0.6279 Remote Similarity NPD8513 Phase 3
0.6279 Remote Similarity NPD8515 Approved
0.6279 Remote Similarity NPD8517 Approved
0.6279 Remote Similarity NPD8516 Approved
0.6271 Remote Similarity NPD4159 Approved
0.622 Remote Similarity NPD6009 Approved
0.6218 Remote Similarity NPD7632 Discontinued
0.6216 Remote Similarity NPD7750 Discontinued
0.6216 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6202 Remote Similarity NPD6319 Approved
0.614 Remote Similarity NPD8034 Phase 2
0.614 Remote Similarity NPD8035 Phase 2
0.6139 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6119 Remote Similarity NPD6033 Approved
0.6111 Remote Similarity NPD4632 Approved
0.6098 Remote Similarity NPD7320 Approved
0.6095 Remote Similarity NPD6933 Approved
0.6087 Remote Similarity NPD6399 Phase 3
0.608 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6075 Remote Similarity NPD6929 Approved
0.6066 Remote Similarity NPD7128 Approved
0.6066 Remote Similarity NPD5739 Approved
0.6066 Remote Similarity NPD6675 Approved
0.6066 Remote Similarity NPD6402 Approved
0.6058 Remote Similarity NPD1811 Approved
0.6058 Remote Similarity NPD1810 Approved
0.6048 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6048 Remote Similarity NPD6372 Approved
0.6048 Remote Similarity NPD6373 Approved
0.6019 Remote Similarity NPD6931 Approved
0.6019 Remote Similarity NPD6930 Phase 2
0.6016 Remote Similarity NPD6940 Discontinued
0.5969 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5968 Remote Similarity NPD6899 Approved
0.5968 Remote Similarity NPD6881 Approved
0.5968 Remote Similarity NPD8174 Phase 2
0.5952 Remote Similarity NPD8130 Phase 1
0.5952 Remote Similarity NPD6649 Approved
0.5952 Remote Similarity NPD6650 Approved
0.5946 Remote Similarity NPD4786 Approved
0.5935 Remote Similarity NPD6008 Approved
0.5906 Remote Similarity NPD6053 Discontinued
0.5905 Remote Similarity NPD4785 Approved
0.5905 Remote Similarity NPD4784 Approved
0.5905 Remote Similarity NPD6924 Approved
0.5905 Remote Similarity NPD6926 Approved
0.5897 Remote Similarity NPD7748 Approved
0.5893 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5888 Remote Similarity NPD6932 Approved
0.5888 Remote Similarity NPD5776 Phase 2
0.5888 Remote Similarity NPD6925 Approved
0.5887 Remote Similarity NPD5701 Approved
0.5887 Remote Similarity NPD5697 Approved
0.5882 Remote Similarity NPD6084 Phase 2
0.5882 Remote Similarity NPD6083 Phase 2
0.5882 Remote Similarity NPD7902 Approved
0.5882 Remote Similarity NPD4755 Approved
0.5873 Remote Similarity NPD4634 Approved
0.5873 Remote Similarity NPD6883 Approved
0.5873 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5873 Remote Similarity NPD7290 Approved
0.5873 Remote Similarity NPD7102 Approved
0.5865 Remote Similarity NPD4243 Approved
0.5862 Remote Similarity NPD7087 Discontinued
0.5846 Remote Similarity NPD7115 Discovery
0.5833 Remote Similarity NPD7145 Approved
0.5827 Remote Similarity NPD6847 Approved
0.5827 Remote Similarity NPD6869 Approved
0.5827 Remote Similarity NPD6617 Approved
0.5821 Remote Similarity NPD7604 Phase 2
0.5812 Remote Similarity NPD4202 Approved
0.5797 Remote Similarity NPD5956 Approved
0.5794 Remote Similarity NPD6013 Approved
0.5794 Remote Similarity NPD6014 Approved
0.5794 Remote Similarity NPD6012 Approved
0.5789 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5789 Remote Similarity NPD5983 Phase 2
0.5785 Remote Similarity NPD5285 Approved
0.5785 Remote Similarity NPD4700 Approved
0.5785 Remote Similarity NPD5286 Approved
0.5785 Remote Similarity NPD4696 Approved
0.578 Remote Similarity NPD6683 Phase 2
0.5769 Remote Similarity NPD2687 Approved
0.5769 Remote Similarity NPD4787 Phase 1
0.5769 Remote Similarity NPD2254 Approved
0.5769 Remote Similarity NPD2686 Approved
0.5766 Remote Similarity NPD3667 Approved
0.5752 Remote Similarity NPD6893 Approved
0.5746 Remote Similarity NPD8080 Discontinued
0.5739 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5735 Remote Similarity NPD6336 Discontinued
0.5727 Remote Similarity NPD7514 Phase 3
0.5727 Remote Similarity NPD7509 Discontinued
0.5726 Remote Similarity NPD7515 Phase 2
0.5726 Remote Similarity NPD7637 Suspended
0.5714 Remote Similarity NPD4788 Approved
0.5714 Remote Similarity NPD7150 Approved
0.5714 Remote Similarity NPD3669 Approved
0.5714 Remote Similarity NPD6011 Approved
0.5714 Remote Similarity NPD7152 Approved
0.5714 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7151 Approved
0.5703 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5702 Remote Similarity NPD4225 Approved
0.5691 Remote Similarity NPD5226 Approved
0.5691 Remote Similarity NPD4633 Approved
0.5691 Remote Similarity NPD5211 Phase 2
0.5691 Remote Similarity NPD5224 Approved
0.5691 Remote Similarity NPD5225 Approved
0.569 Remote Similarity NPD6051 Approved
0.569 Remote Similarity NPD5328 Approved
0.569 Remote Similarity NPD4753 Phase 2
0.5688 Remote Similarity NPD6118 Approved
0.5688 Remote Similarity NPD6115 Approved
0.5688 Remote Similarity NPD6697 Approved
0.5688 Remote Similarity NPD6114 Approved
0.568 Remote Similarity NPD4768 Approved
0.568 Remote Similarity NPD4767 Approved
0.5676 Remote Similarity NPD6902 Approved
0.5673 Remote Similarity NPD6923 Approved
0.5673 Remote Similarity NPD6922 Approved
0.5664 Remote Similarity NPD3665 Phase 1
0.5664 Remote Similarity NPD3666 Approved
0.5664 Remote Similarity NPD3133 Approved
0.5652 Remote Similarity NPD4251 Approved
0.5652 Remote Similarity NPD8337 Approved
0.5652 Remote Similarity NPD8336 Approved
0.5652 Remote Similarity NPD4250 Approved
0.5645 Remote Similarity NPD5175 Approved
0.5645 Remote Similarity NPD5174 Approved
0.5641 Remote Similarity NPD3168 Discontinued
0.5635 Remote Similarity NPD5954 Clinical (unspecified phase)
0.563 Remote Similarity NPD7901 Clinical (unspecified phase)
0.563 Remote Similarity NPD7900 Approved
0.5619 Remote Similarity NPD7144 Approved
0.5619 Remote Similarity NPD7143 Approved
0.5619 Remote Similarity NPD7532 Clinical (unspecified phase)
0.561 Remote Similarity NPD5223 Approved
0.5603 Remote Similarity NPD6903 Approved
0.56 Remote Similarity NPD5141 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