Structure

Physi-Chem Properties

Molecular Weight:  886.46
Volume:  848.159
LogP:  1.181
LogD:  1.959
LogS:  -3.172
# Rotatable Bonds:  8
TPSA:  272.98
# H-Bond Aceptor:  18
# H-Bond Donor:  9
# Rings:  9
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.133
Synthetic Accessibility Score:  6.757
Fsp3:  0.977
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:  -6.27
MDCK Permeability:  0.00025084736989811063
Pgp-inhibitor:  0.189
Pgp-substrate:  0.999
Human Intestinal Absorption (HIA):  0.992
20% Bioavailability (F20%):  0.05
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.109
Plasma Protein Binding (PPB):  43.28593444824219%
Volume Distribution (VD):  0.076
Pgp-substrate:  14.448412895202637%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.575
CYP2C19-inhibitor:  0.003
CYP2C19-substrate:  0.123
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.003
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.061
CYP3A4-inhibitor:  0.012
CYP3A4-substrate:  0.021

ADMET: Excretion

Clearance (CL):  0.729
Half-life (T1/2):  0.759

ADMET: Toxicity

hERG Blockers:  0.711
Human Hepatotoxicity (H-HT):  0.204
Drug-inuced Liver Injury (DILI):  0.05
AMES Toxicity:  0.123
Rat Oral Acute Toxicity:  0.248
Maximum Recommended Daily Dose:  0.128
Skin Sensitization:  0.948
Carcinogencity:  0.214
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.981

Download Data

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

  Natural Product: NPC475319

Natural Product ID:  NPC475319
Common Name*:   AADIIQJBIMAADJ-FPJHVOQKSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  AADIIQJBIMAADJ-FPJHVOQKSA-N
Standard InCHI:  InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/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(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[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:   CHEMBL503408
PubChem CID:   10843362
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
NPT5426 Organism Debaryomyces hansenii Debaryomyces hansenii MIC > 100.0 ug.mL-1 PMID[509457]
NPT5427 Organism Hanseniaspora uvarum Hanseniaspora uvarum MIC > 100.0 ug.mL-1 PMID[509457]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 100.0 ug.mL-1 PMID[509457]
NPT20 Organism Candida albicans Candida albicans MIC > 100.0 ug.mL-1 PMID[509457]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 100.0 ug.mL-1 PMID[509457]
NPT5425 Organism Pichia nakazawae Pichia nakazawae MIC > 100.0 ug.mL-1 PMID[509457]

☑ 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 NPC475319 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 NPC92890
1.0 High Similarity NPC202898
0.99 High Similarity NPC233433
0.99 High Similarity NPC473817
0.99 High Similarity NPC220836
0.99 High Similarity NPC92297
0.99 High Similarity NPC94086
0.99 High Similarity NPC273002
0.9798 High Similarity NPC215408
0.9495 High Similarity NPC310031
0.9495 High Similarity NPC80191
0.9293 High Similarity NPC20028
0.9057 High Similarity NPC477492
0.9 High Similarity NPC108072
0.8962 High Similarity NPC469824
0.8899 High Similarity NPC179429
0.8889 High Similarity NPC107188
0.8889 High Similarity NPC6295
0.8889 High Similarity NPC19400
0.8889 High Similarity NPC475351
0.8889 High Similarity NPC473727
0.8889 High Similarity NPC473610
0.8889 High Similarity NPC107962
0.8889 High Similarity NPC206003
0.8889 High Similarity NPC211354
0.8835 High Similarity NPC107385
0.8824 High Similarity NPC477172
0.88 High Similarity NPC160426
0.88 High Similarity NPC98018
0.88 High Similarity NPC97700
0.88 High Similarity NPC287483
0.88 High Similarity NPC128572
0.88 High Similarity NPC232037
0.88 High Similarity NPC103616
0.88 High Similarity NPC470865
0.88 High Similarity NPC473601
0.88 High Similarity NPC30856
0.88 High Similarity NPC132080
0.88 High Similarity NPC475643
0.88 High Similarity NPC84111
0.88 High Similarity NPC184617
0.88 High Similarity NPC195297
0.88 High Similarity NPC116756
0.88 High Similarity NPC475625
0.88 High Similarity NPC470863
0.88 High Similarity NPC470866
0.88 High Similarity NPC470864
0.88 High Similarity NPC284104
0.8788 High Similarity NPC471464
0.8788 High Similarity NPC291203
0.8788 High Similarity NPC264101
0.8788 High Similarity NPC217205
0.8785 High Similarity NPC473062
0.8774 High Similarity NPC228190
0.8774 High Similarity NPC236753
0.875 High Similarity NPC470167
0.8725 High Similarity NPC41843
0.8713 High Similarity NPC274200
0.8713 High Similarity NPC470862
0.8713 High Similarity NPC303069
0.8713 High Similarity NPC83137
0.8713 High Similarity NPC51520
0.8713 High Similarity NPC232611
0.8713 High Similarity NPC307534
0.8713 High Similarity NPC470861
0.8713 High Similarity NPC115165
0.8713 High Similarity NPC476112
0.8704 High Similarity NPC477489
0.8692 High Similarity NPC470622
0.8692 High Similarity NPC66513
0.8687 High Similarity NPC141769
0.8687 High Similarity NPC297348
0.8687 High Similarity NPC250393
0.8687 High Similarity NPC249204
0.8687 High Similarity NPC234352
0.8687 High Similarity NPC161035
0.8687 High Similarity NPC477451
0.8687 High Similarity NPC325828
0.8687 High Similarity NPC477547
0.8687 High Similarity NPC177834
0.8687 High Similarity NPC48339
0.8679 High Similarity NPC469826
0.8667 High Similarity NPC273189
0.8667 High Similarity NPC184805
0.8654 High Similarity NPC34562
0.8641 High Similarity NPC178853
0.8627 High Similarity NPC473518
0.8627 High Similarity NPC291548
0.8614 High Similarity NPC139271
0.8614 High Similarity NPC121453
0.8614 High Similarity NPC304011
0.86 High Similarity NPC312678
0.86 High Similarity NPC131693
0.86 High Similarity NPC222731
0.86 High Similarity NPC253268
0.86 High Similarity NPC179859
0.86 High Similarity NPC475436
0.86 High Similarity NPC174024
0.86 High Similarity NPC473851
0.86 High Similarity NPC291547
0.86 High Similarity NPC294686
0.8598 High Similarity NPC87393
0.8598 High Similarity NPC469825
0.8585 High Similarity NPC138219
0.8585 High Similarity NPC475234
0.8585 High Similarity NPC40716
0.8585 High Similarity NPC126753
0.8585 High Similarity NPC471430
0.8585 High Similarity NPC475630
0.8585 High Similarity NPC203974
0.8584 High Similarity NPC182900
0.8584 High Similarity NPC249553
0.8571 High Similarity NPC469827
0.8571 High Similarity NPC267637
0.8545 High Similarity NPC79193
0.8529 High Similarity NPC210157
0.8529 High Similarity NPC470591
0.8529 High Similarity NPC472273
0.8522 High Similarity NPC473505
0.8515 High Similarity NPC474399
0.8509 High Similarity NPC169816
0.8509 High Similarity NPC305771
0.8509 High Similarity NPC94072
0.8509 High Similarity NPC15918
0.8505 High Similarity NPC262567
0.8505 High Similarity NPC471626
0.8505 High Similarity NPC473688
0.8505 High Similarity NPC472079
0.8505 High Similarity NPC231566
0.85 High Similarity NPC137004
0.85 High Similarity NPC144790
0.85 High Similarity NPC88962
0.85 High Similarity NPC149400
0.85 High Similarity NPC172838
0.8491 Intermediate Similarity NPC119628
0.8491 Intermediate Similarity NPC158051
0.8491 Intermediate Similarity NPC158367
0.8462 Intermediate Similarity NPC475574
0.8416 Intermediate Similarity NPC473774
0.8416 Intermediate Similarity NPC252253
0.8416 Intermediate Similarity NPC305418
0.8416 Intermediate Similarity NPC24960
0.8416 Intermediate Similarity NPC45959
0.8407 Intermediate Similarity NPC161738
0.8381 Intermediate Similarity NPC470172
0.8381 Intermediate Similarity NPC80640
0.8364 Intermediate Similarity NPC157571
0.835 Intermediate Similarity NPC477222
0.835 Intermediate Similarity NPC477223
0.8349 Intermediate Similarity NPC471431
0.8348 Intermediate Similarity NPC131824
0.8333 Intermediate Similarity NPC305808
0.8333 Intermediate Similarity NPC215570
0.8333 Intermediate Similarity NPC207693
0.8304 Intermediate Similarity NPC472718
0.8302 Intermediate Similarity NPC473406
0.83 Intermediate Similarity NPC473542
0.83 Intermediate Similarity NPC65550
0.8291 Intermediate Similarity NPC104427
0.8291 Intermediate Similarity NPC273962
0.8286 Intermediate Similarity NPC472081
0.8286 Intermediate Similarity NPC476512
0.8286 Intermediate Similarity NPC108227
0.8276 Intermediate Similarity NPC228701
0.8257 Intermediate Similarity NPC227879
0.8257 Intermediate Similarity NPC208333
0.8257 Intermediate Similarity NPC22709
0.8252 Intermediate Similarity NPC296936
0.8252 Intermediate Similarity NPC237071
0.8252 Intermediate Similarity NPC476510
0.8252 Intermediate Similarity NPC142264
0.8252 Intermediate Similarity NPC476728
0.8252 Intermediate Similarity NPC203434
0.8252 Intermediate Similarity NPC238796
0.822 Intermediate Similarity NPC292290
0.8218 Intermediate Similarity NPC229801
0.8218 Intermediate Similarity NPC210759
0.8218 Intermediate Similarity NPC5632
0.8218 Intermediate Similarity NPC307167
0.8218 Intermediate Similarity NPC204881
0.8218 Intermediate Similarity NPC473830
0.8218 Intermediate Similarity NPC149966
0.8208 Intermediate Similarity NPC134967
0.8208 Intermediate Similarity NPC310138
0.8208 Intermediate Similarity NPC114700
0.8208 Intermediate Similarity NPC470029
0.819 Intermediate Similarity NPC80417
0.8173 Intermediate Similarity NPC475207
0.8173 Intermediate Similarity NPC471241
0.8173 Intermediate Similarity NPC233649
0.8173 Intermediate Similarity NPC470028
0.8148 Intermediate Similarity NPC166079
0.8148 Intermediate Similarity NPC306776
0.8137 Intermediate Similarity NPC311246
0.8137 Intermediate Similarity NPC167644
0.8137 Intermediate Similarity NPC473726
0.8131 Intermediate Similarity NPC97260
0.8131 Intermediate Similarity NPC471253
0.8131 Intermediate Similarity NPC476837
0.8131 Intermediate Similarity NPC139181

  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 NPC475319 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
0.9697 High Similarity NPD8170 Clinical (unspecified phase)
0.8687 High Similarity NPD8171 Discontinued
0.7965 Intermediate Similarity NPD8133 Approved
0.7475 Intermediate Similarity NPD6928 Phase 2
0.7311 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD6412 Phase 2
0.7258 Intermediate Similarity NPD7507 Approved
0.7236 Intermediate Similarity NPD8328 Phase 3
0.7143 Intermediate Similarity NPD7736 Approved
0.7131 Intermediate Similarity NPD8377 Approved
0.7131 Intermediate Similarity NPD8294 Approved
0.7087 Intermediate Similarity NPD7319 Approved
0.7073 Intermediate Similarity NPD8296 Approved
0.7073 Intermediate Similarity NPD8380 Approved
0.7073 Intermediate Similarity NPD8335 Approved
0.7073 Intermediate Similarity NPD8379 Approved
0.7073 Intermediate Similarity NPD8378 Approved
0.7016 Intermediate Similarity NPD6370 Approved
0.6942 Remote Similarity NPD6940 Discontinued
0.6935 Remote Similarity NPD8033 Approved
0.6929 Remote Similarity NPD8293 Discontinued
0.6855 Remote Similarity NPD6054 Approved
0.6855 Remote Similarity NPD6059 Approved
0.68 Remote Similarity NPD3703 Phase 2
0.6765 Remote Similarity NPD6118 Approved
0.6765 Remote Similarity NPD6114 Approved
0.6765 Remote Similarity NPD6697 Approved
0.6765 Remote Similarity NPD6115 Approved
0.6696 Remote Similarity NPD7991 Discontinued
0.6694 Remote Similarity NPD7328 Approved
0.6694 Remote Similarity NPD7327 Approved
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6015 Approved
0.6667 Remote Similarity NPD6116 Phase 1
0.6641 Remote Similarity NPD7492 Approved
0.664 Remote Similarity NPD7516 Approved
0.6614 Remote Similarity NPD5988 Approved
0.6589 Remote Similarity NPD6616 Approved
0.6569 Remote Similarity NPD6117 Approved
0.6566 Remote Similarity NPD4244 Approved
0.6566 Remote Similarity NPD4245 Approved
0.6552 Remote Similarity NPD1700 Approved
0.6538 Remote Similarity NPD7078 Approved
0.6535 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6535 Remote Similarity NPD8516 Approved
0.6535 Remote Similarity NPD8517 Approved
0.6535 Remote Similarity NPD8515 Approved
0.6471 Remote Similarity NPD3702 Approved
0.6465 Remote Similarity NPD3698 Phase 2
0.6465 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6449 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6449 Remote Similarity NPD3669 Approved
0.6434 Remote Similarity NPD6067 Discontinued
0.6429 Remote Similarity NPD8035 Phase 2
0.6429 Remote Similarity NPD8034 Phase 2
0.6423 Remote Similarity NPD8297 Approved
0.6423 Remote Similarity NPD6882 Approved
0.6415 Remote Similarity NPD1779 Approved
0.6415 Remote Similarity NPD1780 Approved
0.6406 Remote Similarity NPD8513 Phase 3
0.637 Remote Similarity NPD8450 Suspended
0.6364 Remote Similarity NPD6686 Approved
0.6364 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6033 Approved
0.6349 Remote Similarity NPD6009 Approved
0.6337 Remote Similarity NPD5777 Approved
0.6328 Remote Similarity NPD6319 Approved
0.6311 Remote Similarity NPD6373 Approved
0.6311 Remote Similarity NPD6372 Approved
0.6296 Remote Similarity NPD8449 Approved
0.6279 Remote Similarity NPD7503 Approved
0.624 Remote Similarity NPD4632 Approved
0.6238 Remote Similarity NPD4789 Approved
0.623 Remote Similarity NPD7320 Approved
0.6226 Remote Similarity NPD7329 Approved
0.6218 Remote Similarity NPD8085 Approved
0.6218 Remote Similarity NPD8086 Approved
0.6218 Remote Similarity NPD8139 Approved
0.6218 Remote Similarity NPD8084 Approved
0.6218 Remote Similarity NPD8138 Approved
0.6218 Remote Similarity NPD8082 Approved
0.6218 Remote Similarity NPD8083 Approved
0.621 Remote Similarity NPD6649 Approved
0.621 Remote Similarity NPD6650 Approved
0.62 Remote Similarity NPD5361 Clinical (unspecified phase)
0.62 Remote Similarity NPD5360 Phase 3
0.6198 Remote Similarity NPD6675 Approved
0.6198 Remote Similarity NPD8393 Approved
0.6198 Remote Similarity NPD7128 Approved
0.6198 Remote Similarity NPD6008 Approved
0.6198 Remote Similarity NPD5739 Approved
0.6198 Remote Similarity NPD6402 Approved
0.6167 Remote Similarity NPD8275 Approved
0.6167 Remote Similarity NPD8276 Approved
0.6139 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6116 Remote Similarity NPD8081 Approved
0.6098 Remote Similarity NPD6881 Approved
0.6098 Remote Similarity NPD6899 Approved
0.608 Remote Similarity NPD8130 Phase 1
0.608 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6061 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6058 Remote Similarity NPD1811 Approved
0.6058 Remote Similarity NPD1810 Approved
0.6036 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6081 Approved
0.6017 Remote Similarity NPD4755 Approved
0.6016 Remote Similarity NPD5701 Approved
0.6016 Remote Similarity NPD5697 Approved
0.6 Remote Similarity NPD4634 Approved
0.6 Remote Similarity NPD7102 Approved
0.6 Remote Similarity NPD7290 Approved
0.6 Remote Similarity NPD6883 Approved
0.5981 Remote Similarity NPD3671 Phase 1
0.5981 Remote Similarity NPD4238 Approved
0.5981 Remote Similarity NPD4802 Phase 2
0.5968 Remote Similarity NPD8174 Phase 2
0.5952 Remote Similarity NPD6847 Approved
0.5952 Remote Similarity NPD6869 Approved
0.5952 Remote Similarity NPD6617 Approved
0.5948 Remote Similarity NPD6399 Phase 3
0.594 Remote Similarity NPD7604 Phase 2
0.592 Remote Similarity NPD6012 Approved
0.592 Remote Similarity NPD6013 Approved
0.592 Remote Similarity NPD6014 Approved
0.5917 Remote Similarity NPD5286 Approved
0.5917 Remote Similarity NPD4696 Approved
0.5917 Remote Similarity NPD5285 Approved
0.5917 Remote Similarity NPD4700 Approved
0.5909 Remote Similarity NPD6921 Approved
0.5909 Remote Similarity NPD5983 Phase 2
0.5882 Remote Similarity NPD7902 Approved
0.5865 Remote Similarity NPD4758 Discontinued
0.5856 Remote Similarity NPD4788 Approved
0.5852 Remote Similarity NPD6336 Discontinued
0.5842 Remote Similarity NPD4224 Phase 2
0.584 Remote Similarity NPD6011 Approved
0.5833 Remote Similarity NPD7638 Approved
0.5833 Remote Similarity NPD5364 Discontinued
0.5827 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5826 Remote Similarity NPD5328 Approved
0.582 Remote Similarity NPD4633 Approved
0.582 Remote Similarity NPD5211 Phase 2
0.582 Remote Similarity NPD5225 Approved
0.582 Remote Similarity NPD5226 Approved
0.582 Remote Similarity NPD5224 Approved
0.581 Remote Similarity NPD3181 Approved
0.5806 Remote Similarity NPD4767 Approved
0.5806 Remote Similarity NPD4768 Approved
0.5797 Remote Similarity NPD5956 Approved
0.5785 Remote Similarity NPD8418 Phase 2
0.5785 Remote Similarity NPD7639 Approved
0.5785 Remote Similarity NPD7640 Approved
0.5772 Remote Similarity NPD5174 Approved
0.5772 Remote Similarity NPD5175 Approved
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
0.5769 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5763 Remote Similarity NPD7748 Approved
0.576 Remote Similarity NPD8307 Discontinued
0.576 Remote Similarity NPD8140 Approved
0.575 Remote Similarity NPD6083 Phase 2
0.575 Remote Similarity NPD6084 Phase 2
0.5738 Remote Similarity NPD5223 Approved
0.5726 Remote Similarity NPD6079 Approved
0.5726 Remote Similarity NPD5141 Approved
0.5725 Remote Similarity NPD7115 Discovery
0.5714 Remote Similarity NPD4729 Approved
0.5714 Remote Similarity NPD4730 Approved
0.5691 Remote Similarity NPD7632 Discontinued
0.568 Remote Similarity NPD6920 Discontinued
0.5678 Remote Similarity NPD4202 Approved
0.5672 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5672 Remote Similarity NPD8266 Approved
0.5672 Remote Similarity NPD8269 Approved
0.5672 Remote Similarity NPD8268 Approved
0.5672 Remote Similarity NPD8267 Approved
0.5669 Remote Similarity NPD8306 Approved
0.5669 Remote Similarity NPD8305 Approved
0.5669 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5667 Remote Similarity NPD4697 Phase 3
0.5664 Remote Similarity NPD4786 Approved
0.5657 Remote Similarity NPD6123 Approved
0.5652 Remote Similarity NPD8337 Approved
0.5652 Remote Similarity NPD8336 Approved
0.5649 Remote Similarity NPD6274 Approved
0.5645 Remote Similarity NPD4754 Approved
0.5639 Remote Similarity NPD7100 Approved
0.5639 Remote Similarity NPD7101 Approved
0.5638 Remote Similarity NPD7625 Phase 1
0.563 Remote Similarity NPD7901 Clinical (unspecified phase)
0.563 Remote Similarity NPD7900 Approved
0.5625 Remote Similarity NPD5247 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