Structure

Physi-Chem Properties

Molecular Weight:  900.47
Volume:  865.455
LogP:  1.219
LogD:  2.308
LogS:  -3.049
# Rotatable Bonds:  9
TPSA:  276.14
# H-Bond Aceptor:  18
# H-Bond Donor:  10
# Rings:  9
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.1
Synthetic Accessibility Score:  6.753
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:  -6.34
MDCK Permeability:  0.00017580631538294256
Pgp-inhibitor:  0.015
Pgp-substrate:  0.243
Human Intestinal Absorption (HIA):  0.997
20% Bioavailability (F20%):  0.164
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.077
Plasma Protein Binding (PPB):  43.818504333496094%
Volume Distribution (VD):  0.159
Pgp-substrate:  22.0698299407959%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.26
CYP2C19-inhibitor:  0.002
CYP2C19-substrate:  0.072
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.003
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.056
CYP3A4-inhibitor:  0.013
CYP3A4-substrate:  0.013

ADMET: Excretion

Clearance (CL):  0.641
Half-life (T1/2):  0.839

ADMET: Toxicity

hERG Blockers:  0.738
Human Hepatotoxicity (H-HT):  0.162
Drug-inuced Liver Injury (DILI):  0.038
AMES Toxicity:  0.128
Rat Oral Acute Toxicity:  0.229
Maximum Recommended Daily Dose:  0.019
Skin Sensitization:  0.946
Carcinogencity:  0.384
Eye Corrosion:  0.003
Eye Irritation:  0.008
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: NPC125324

Natural Product ID:  NPC125324
Common Name*:   IJWTZRAQSKPMNN-NKYRUOMISA-N
IUPAC Name:   n.a.
Synonyms:   schidigera-saponin A3
Standard InCHIKey:  IJWTZRAQSKPMNN-NKYRUOMISA-N
Standard InCHI:  InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h20-42,46-55H,1,5-18H2,2-4H3/t20-,21+,22-,23+,24-,25-,26-,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]3[C@H](C)[C@]3(O2)CCC(=C)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL454720
PubChem CID:   10509967
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]
NPO1943 Yucca schidigera Species Asparagaceae Eukaryota bark n.a. n.a. PMID[15165156]
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
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 12.5 ug.mL-1 PMID[516341]
NPT20 Organism Candida albicans Candida albicans MIC = 12.5 ug.mL-1 PMID[516341]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 6.13 ug.mL-1 PMID[516341]
NPT5425 Organism Pichia nakazawae Pichia nakazawae MIC = 3.13 ug.mL-1 PMID[516341]
NPT5426 Organism Debaryomyces hansenii Debaryomyces hansenii MIC > 100.0 ug.mL-1 PMID[516341]
NPT5427 Organism Hanseniaspora uvarum Hanseniaspora uvarum MIC > 100.0 ug.mL-1 PMID[516341]

☑ 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 NPC125324 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 NPC51172
1.0 High Similarity NPC49032
0.99 High Similarity NPC151134
0.9802 High Similarity NPC470867
0.97 High Similarity NPC54619
0.9252 High Similarity NPC20979
0.9238 High Similarity NPC42171
0.9223 High Similarity NPC476513
0.9167 High Similarity NPC10366
0.9118 High Similarity NPC476361
0.9118 High Similarity NPC476360
0.9074 High Similarity NPC100048
0.9074 High Similarity NPC476690
0.9065 High Similarity NPC11548
0.9 High Similarity NPC108072
0.8981 High Similarity NPC477029
0.8981 High Similarity NPC477030
0.8972 High Similarity NPC469348
0.8972 High Similarity NPC469347
0.8962 High Similarity NPC476547
0.8952 High Similarity NPC95051
0.8952 High Similarity NPC249265
0.8952 High Similarity NPC477809
0.8952 High Similarity NPC46190
0.8952 High Similarity NPC22779
0.8952 High Similarity NPC6806
0.8952 High Similarity NPC248746
0.8952 High Similarity NPC224098
0.8952 High Similarity NPC194207
0.8952 High Similarity NPC300557
0.8952 High Similarity NPC150372
0.8952 High Similarity NPC218571
0.8952 High Similarity NPC208383
0.8952 High Similarity NPC232054
0.8952 High Similarity NPC84956
0.8952 High Similarity NPC73243
0.8952 High Similarity NPC475550
0.8952 High Similarity NPC309278
0.8952 High Similarity NPC475333
0.8952 High Similarity NPC470433
0.8952 High Similarity NPC171073
0.8952 High Similarity NPC102016
0.8952 High Similarity NPC244086
0.8889 High Similarity NPC107188
0.8889 High Similarity NPC473610
0.8889 High Similarity NPC6295
0.8889 High Similarity NPC473727
0.8889 High Similarity NPC211354
0.8889 High Similarity NPC206003
0.8889 High Similarity NPC19400
0.8889 High Similarity NPC107962
0.8889 High Similarity NPC475351
0.8879 High Similarity NPC263359
0.8879 High Similarity NPC210569
0.8879 High Similarity NPC244431
0.8879 High Similarity NPC31896
0.8879 High Similarity NPC112274
0.8879 High Similarity NPC32361
0.8868 High Similarity NPC224314
0.8868 High Similarity NPC23808
0.8868 High Similarity NPC269297
0.8868 High Similarity NPC477811
0.8868 High Similarity NPC87998
0.8868 High Similarity NPC222202
0.8857 High Similarity NPC98696
0.8857 High Similarity NPC220427
0.88 High Similarity NPC287483
0.88 High Similarity NPC470865
0.88 High Similarity NPC30856
0.88 High Similarity NPC132080
0.88 High Similarity NPC232037
0.88 High Similarity NPC116756
0.88 High Similarity NPC284104
0.88 High Similarity NPC160426
0.88 High Similarity NPC98018
0.88 High Similarity NPC97700
0.88 High Similarity NPC475643
0.88 High Similarity NPC84111
0.88 High Similarity NPC184617
0.88 High Similarity NPC470866
0.88 High Similarity NPC473601
0.88 High Similarity NPC470863
0.88 High Similarity NPC195297
0.88 High Similarity NPC128572
0.88 High Similarity NPC103616
0.88 High Similarity NPC475625
0.88 High Similarity NPC470864
0.8796 High Similarity NPC79900
0.8796 High Similarity NPC476693
0.8796 High Similarity NPC51154
0.8788 High Similarity NPC264101
0.8788 High Similarity NPC471464
0.8788 High Similarity NPC217205
0.8788 High Similarity NPC291203
0.8785 High Similarity NPC124677
0.8785 High Similarity NPC13190
0.8785 High Similarity NPC477028
0.8785 High Similarity NPC475247
0.8785 High Similarity NPC294129
0.8785 High Similarity NPC477032
0.8785 High Similarity NPC13193
0.8774 High Similarity NPC157530
0.8774 High Similarity NPC14630
0.8774 High Similarity NPC250089
0.8762 High Similarity NPC94272
0.8762 High Similarity NPC113044
0.8762 High Similarity NPC63368
0.8762 High Similarity NPC283829
0.8762 High Similarity NPC14704
0.8762 High Similarity NPC14946
0.8762 High Similarity NPC208650
0.8762 High Similarity NPC470432
0.8762 High Similarity NPC305423
0.8762 High Similarity NPC230507
0.8762 High Similarity NPC161676
0.875 High Similarity NPC475521
0.8739 High Similarity NPC195560
0.8739 High Similarity NPC229962
0.8725 High Similarity NPC91497
0.8716 High Similarity NPC477810
0.8716 High Similarity NPC32707
0.8716 High Similarity NPC167183
0.8713 High Similarity NPC470861
0.8713 High Similarity NPC274200
0.8713 High Similarity NPC115165
0.8713 High Similarity NPC307534
0.8713 High Similarity NPC83137
0.8713 High Similarity NPC470862
0.8713 High Similarity NPC232611
0.8713 High Similarity NPC303069
0.8713 High Similarity NPC476112
0.8713 High Similarity NPC76486
0.8713 High Similarity NPC51520
0.8692 High Similarity NPC141433
0.8692 High Similarity NPC247037
0.8687 High Similarity NPC477451
0.8687 High Similarity NPC250393
0.8687 High Similarity NPC141769
0.8687 High Similarity NPC249204
0.8687 High Similarity NPC325828
0.8687 High Similarity NPC477547
0.8687 High Similarity NPC177834
0.8687 High Similarity NPC48339
0.8687 High Similarity NPC297348
0.8687 High Similarity NPC234352
0.8679 High Similarity NPC159005
0.8679 High Similarity NPC128123
0.8679 High Similarity NPC6931
0.8679 High Similarity NPC475634
0.8679 High Similarity NPC180183
0.8679 High Similarity NPC246124
0.8673 High Similarity NPC74259
0.8673 High Similarity NPC474423
0.8667 High Similarity NPC69737
0.8667 High Similarity NPC160816
0.8667 High Similarity NPC127801
0.8667 High Similarity NPC208477
0.8667 High Similarity NPC208594
0.8667 High Similarity NPC194842
0.8667 High Similarity NPC152584
0.8667 High Similarity NPC181845
0.8667 High Similarity NPC269627
0.8661 High Similarity NPC233391
0.8661 High Similarity NPC50689
0.8661 High Similarity NPC207243
0.8661 High Similarity NPC198325
0.8641 High Similarity NPC31346
0.8636 High Similarity NPC148965
0.8627 High Similarity NPC291548
0.8627 High Similarity NPC473518
0.8624 High Similarity NPC476546
0.8624 High Similarity NPC307642
0.8614 High Similarity NPC139271
0.8614 High Similarity NPC472989
0.8614 High Similarity NPC121453
0.8614 High Similarity NPC304011
0.8611 High Similarity NPC92710
0.8611 High Similarity NPC197231
0.86 High Similarity NPC473851
0.86 High Similarity NPC291547
0.86 High Similarity NPC131693
0.86 High Similarity NPC253268
0.86 High Similarity NPC174024
0.86 High Similarity NPC222731
0.86 High Similarity NPC179859
0.86 High Similarity NPC312678
0.86 High Similarity NPC475436
0.86 High Similarity NPC294686
0.8598 High Similarity NPC42482
0.8598 High Similarity NPC477026
0.8598 High Similarity NPC474573
0.8598 High Similarity NPC477027
0.8598 High Similarity NPC70204
0.8598 High Similarity NPC306131
0.8598 High Similarity NPC475670
0.8598 High Similarity NPC40440
0.8596 High Similarity NPC308262
0.8596 High Similarity NPC208193
0.8596 High Similarity NPC117445
0.8585 High Similarity NPC473469

  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 NPC125324 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
0.8687 High Similarity NPD8171 Discontinued
0.8624 High Similarity NPD8133 Approved
0.8496 Intermediate Similarity NPD8377 Approved
0.8496 Intermediate Similarity NPD8294 Approved
0.8421 Intermediate Similarity NPD8378 Approved
0.8421 Intermediate Similarity NPD8296 Approved
0.8421 Intermediate Similarity NPD8335 Approved
0.8421 Intermediate Similarity NPD8380 Approved
0.8421 Intermediate Similarity NPD8379 Approved
0.8261 Intermediate Similarity NPD8033 Approved
0.8 Intermediate Similarity NPD7327 Approved
0.8 Intermediate Similarity NPD7328 Approved
0.7931 Intermediate Similarity NPD7516 Approved
0.789 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD7507 Approved
0.75 Intermediate Similarity NPD7503 Approved
0.7475 Intermediate Similarity NPD6928 Phase 2
0.7402 Intermediate Similarity NPD8450 Suspended
0.736 Intermediate Similarity NPD7319 Approved
0.7323 Intermediate Similarity NPD8449 Approved
0.7281 Intermediate Similarity NPD6412 Phase 2
0.6923 Remote Similarity NPD6686 Approved
0.6875 Remote Similarity NPD7736 Approved
0.6864 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6825 Remote Similarity NPD8328 Phase 3
0.6748 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6370 Approved
0.6696 Remote Similarity NPD7991 Discontinued
0.6667 Remote Similarity NPD8293 Discontinued
0.6667 Remote Similarity NPD8517 Approved
0.6667 Remote Similarity NPD7638 Approved
0.6667 Remote Similarity NPD8516 Approved
0.6667 Remote Similarity NPD8515 Approved
0.6643 Remote Similarity NPD7625 Phase 1
0.6609 Remote Similarity NPD7640 Approved
0.6609 Remote Similarity NPD7639 Approved
0.6587 Remote Similarity NPD6059 Approved
0.6587 Remote Similarity NPD6054 Approved
0.6535 Remote Similarity NPD8513 Phase 3
0.6476 Remote Similarity NPD7525 Registered
0.6475 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6434 Remote Similarity NPD6067 Discontinued
0.6429 Remote Similarity NPD8035 Phase 2
0.6429 Remote Similarity NPD8034 Phase 2
0.6406 Remote Similarity NPD6016 Approved
0.6406 Remote Similarity NPD6015 Approved
0.6385 Remote Similarity NPD7492 Approved
0.6364 Remote Similarity NPD7524 Approved
0.6357 Remote Similarity NPD5988 Approved
0.6336 Remote Similarity NPD6616 Approved
0.6288 Remote Similarity NPD7078 Approved
0.6239 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6226 Remote Similarity NPD7645 Phase 2
0.6218 Remote Similarity NPD7632 Discontinued
0.6182 Remote Similarity NPD7520 Clinical (unspecified phase)
0.616 Remote Similarity NPD8297 Approved
0.616 Remote Similarity NPD6882 Approved
0.6147 Remote Similarity NPD6695 Phase 3
0.6139 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6119 Remote Similarity NPD6033 Approved
0.6098 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6095 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6094 Remote Similarity NPD6009 Approved
0.6077 Remote Similarity NPD6319 Approved
0.6071 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6071 Remote Similarity NPD7750 Discontinued
0.6058 Remote Similarity NPD1811 Approved
0.6058 Remote Similarity NPD1810 Approved
0.6016 Remote Similarity NPD6940 Discontinued
0.6 Remote Similarity NPD6942 Approved
0.6 Remote Similarity NPD7339 Approved
0.6 Remote Similarity NPD4159 Approved
0.5984 Remote Similarity NPD4632 Approved
0.5969 Remote Similarity NPD7115 Discovery
0.5968 Remote Similarity NPD7320 Approved
0.5968 Remote Similarity NPD8174 Phase 2
0.5966 Remote Similarity NPD4225 Approved
0.5965 Remote Similarity NPD6051 Approved
0.5935 Remote Similarity NPD6675 Approved
0.5935 Remote Similarity NPD7128 Approved
0.5935 Remote Similarity NPD6402 Approved
0.5935 Remote Similarity NPD5739 Approved
0.5926 Remote Similarity NPD6929 Approved
0.592 Remote Similarity NPD6373 Approved
0.592 Remote Similarity NPD4061 Clinical (unspecified phase)
0.592 Remote Similarity NPD6372 Approved
0.5872 Remote Similarity NPD6931 Approved
0.5872 Remote Similarity NPD6930 Phase 2
0.5856 Remote Similarity NPD4788 Approved
0.584 Remote Similarity NPD6881 Approved
0.584 Remote Similarity NPD6899 Approved
0.5827 Remote Similarity NPD8130 Phase 1
0.5827 Remote Similarity NPD6650 Approved
0.5827 Remote Similarity NPD6649 Approved
0.5812 Remote Similarity NPD6399 Phase 3
0.5806 Remote Similarity NPD6008 Approved
0.5797 Remote Similarity NPD5956 Approved
0.5794 Remote Similarity NPD6933 Approved
0.5781 Remote Similarity NPD6053 Discontinued
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
0.5763 Remote Similarity NPD7748 Approved
0.576 Remote Similarity NPD5697 Approved
0.576 Remote Similarity NPD5701 Approved
0.575 Remote Similarity NPD6083 Phase 2
0.575 Remote Similarity NPD4755 Approved
0.575 Remote Similarity NPD6084 Phase 2
0.575 Remote Similarity NPD7902 Approved
0.5748 Remote Similarity NPD7290 Approved
0.5748 Remote Similarity NPD4634 Approved
0.5748 Remote Similarity NPD7102 Approved
0.5748 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5748 Remote Similarity NPD6883 Approved
0.5741 Remote Similarity NPD6925 Approved
0.5741 Remote Similarity NPD5776 Phase 2
0.5727 Remote Similarity NPD4748 Discontinued
0.5726 Remote Similarity NPD7087 Discontinued
0.5714 Remote Similarity NPD4243 Approved
0.5714 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3669 Approved
0.5704 Remote Similarity NPD7604 Phase 2
0.5703 Remote Similarity NPD6847 Approved
0.5703 Remote Similarity NPD6617 Approved
0.5703 Remote Similarity NPD6869 Approved
0.5702 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5693 Remote Similarity NPD8074 Phase 3
0.5691 Remote Similarity NPD5211 Phase 2
0.5688 Remote Similarity NPD6118 Approved
0.5688 Remote Similarity NPD7145 Approved
0.5688 Remote Similarity NPD6114 Approved
0.5688 Remote Similarity NPD6697 Approved
0.5688 Remote Similarity NPD6115 Approved
0.5678 Remote Similarity NPD4202 Approved
0.5672 Remote Similarity NPD8267 Approved
0.5672 Remote Similarity NPD8266 Approved
0.5672 Remote Similarity NPD8269 Approved
0.5672 Remote Similarity NPD6921 Approved
0.5672 Remote Similarity NPD8268 Approved
0.5672 Remote Similarity NPD5983 Phase 2
0.5669 Remote Similarity NPD6012 Approved
0.5669 Remote Similarity NPD6013 Approved
0.5669 Remote Similarity NPD6014 Approved
0.5664 Remote Similarity NPD4786 Approved
0.5657 Remote Similarity NPD6123 Approved
0.5656 Remote Similarity NPD4700 Approved
0.5656 Remote Similarity NPD5286 Approved
0.5656 Remote Similarity NPD4696 Approved
0.5656 Remote Similarity NPD5285 Approved
0.5635 Remote Similarity NPD7899 Clinical (unspecified phase)
0.563 Remote Similarity NPD5125 Phase 3
0.563 Remote Similarity NPD5126 Approved
0.562 Remote Similarity NPD6336 Discontinued
0.5619 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5614 Remote Similarity NPD6893 Approved
0.561 Remote Similarity NPD5344 Discontinued
0.561 Remote Similarity NPD7799 Discontinued
0.5607 Remote Similarity NPD6926 Approved
0.5607 Remote Similarity NPD4784 Approved
0.5607 Remote Similarity NPD6924 Approved
0.5607 Remote Similarity NPD4785 Approved
0.5603 Remote Similarity NPD7513 Clinical (unspecified phase)
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