Structure

Physi-Chem Properties

Molecular Weight:  724.4
Volume:  708.989
LogP:  2.373
LogD:  2.933
LogS:  -3.865
# Rotatable Bonds:  5
TPSA:  193.83
# H-Bond Aceptor:  13
# H-Bond Donor:  6
# Rings:  8
# Heavy Atoms:  13

MedChem Properties

QED Drug-Likeness Score:  0.222
Synthetic Accessibility Score:  6.299
Fsp3:  0.974
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.582
MDCK Permeability:  6.147765088826418e-05
Pgp-inhibitor:  0.98
Pgp-substrate:  0.998
Human Intestinal Absorption (HIA):  0.928
20% Bioavailability (F20%):  0.023
30% Bioavailability (F30%):  0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.099
Plasma Protein Binding (PPB):  48.93280029296875%
Volume Distribution (VD):  0.299
Pgp-substrate:  14.624100685119629%

ADMET: Metabolism

CYP1A2-inhibitor:  0.002
CYP1A2-substrate:  0.956
CYP2C19-inhibitor:  0.007
CYP2C19-substrate:  0.352
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.003
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.067
CYP3A4-inhibitor:  0.035
CYP3A4-substrate:  0.062

ADMET: Excretion

Clearance (CL):  1.671
Half-life (T1/2):  0.699

ADMET: Toxicity

hERG Blockers:  0.972
Human Hepatotoxicity (H-HT):  0.25
Drug-inuced Liver Injury (DILI):  0.068
AMES Toxicity:  0.274
Rat Oral Acute Toxicity:  0.427
Maximum Recommended Daily Dose:  0.905
Skin Sensitization:  0.952
Carcinogencity:  0.469
Eye Corrosion:  0.003
Eye Irritation:  0.013
Respiratory Toxicity:  0.983

Download Data

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

  Natural Product: NPC215408

Natural Product ID:  NPC215408
Common Name*:   Filiasparoside B
IUPAC Name:   n.a.
Synonyms:   filiasparoside B
Standard InCHIKey:  FCNOIVRGSFYSAL-KTBMJHRNSA-N
Standard InCHI:  InChI=1S/C38H60O13/c1-17-7-10-38(48-14-17)18(2)28-25(51-38)12-23-21-6-5-19-11-20(8-9-36(19,3)22(21)13-27(40)37(23,28)4)49-35-33(45)31(43)30(42)26(50-35)16-47-34-32(44)29(41)24(39)15-46-34/h17-26,28-35,39,41-45H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,28+,29+,30-,31+,32-,33-,34+,35-,36+,37-,38-/m1/s1
SMILES:  C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O3)O)O)O)O2)OC1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL251512
PubChem CID:   23624757
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
NPO4755 Asparagus filicinus Species Asparagaceae Eukaryota Roots n.a. n.a. PMID[17629328]
NPO4755 Asparagus filicinus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4755 Asparagus filicinus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4755 Asparagus filicinus 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
NPT81 Cell Line A549 Homo sapiens EC50 = 16.4 ug.mL-1 PMID[501088]
NPT83 Cell Line MCF7 Homo sapiens EC50 = 16.8 ug.mL-1 PMID[501088]

☑ 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 NPC215408 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
0.9798 High Similarity NPC475319
0.9798 High Similarity NPC202898
0.9798 High Similarity NPC92890
0.97 High Similarity NPC473817
0.97 High Similarity NPC220836
0.97 High Similarity NPC94086
0.97 High Similarity NPC273002
0.97 High Similarity NPC92297
0.97 High Similarity NPC233433
0.949 High Similarity NPC80191
0.949 High Similarity NPC310031
0.9485 High Similarity NPC20028
0.9048 High Similarity NPC477492
0.901 High Similarity NPC107385
0.9 High Similarity NPC477172
0.8952 High Similarity NPC473062
0.8952 High Similarity NPC469824
0.8922 High Similarity NPC470167
0.89 High Similarity NPC41843
0.8889 High Similarity NPC179429
0.8868 High Similarity NPC477489
0.8866 High Similarity NPC250393
0.8866 High Similarity NPC249204
0.8866 High Similarity NPC234352
0.8866 High Similarity NPC161035
0.8866 High Similarity NPC48339
0.8866 High Similarity NPC297348
0.8866 High Similarity NPC177834
0.8866 High Similarity NPC325828
0.8866 High Similarity NPC141769
0.8866 High Similarity NPC477451
0.8866 High Similarity NPC477547
0.8824 High Similarity NPC34562
0.8818 High Similarity NPC108072
0.8812 High Similarity NPC178853
0.8776 High Similarity NPC475436
0.8776 High Similarity NPC473851
0.8776 High Similarity NPC174024
0.8776 High Similarity NPC291547
0.8776 High Similarity NPC179859
0.8776 High Similarity NPC217205
0.8776 High Similarity NPC471464
0.8776 High Similarity NPC131693
0.8776 High Similarity NPC294686
0.8776 High Similarity NPC222731
0.8776 High Similarity NPC253268
0.8776 High Similarity NPC291203
0.8776 High Similarity NPC264101
0.8776 High Similarity NPC312678
0.8762 High Similarity NPC228190
0.8762 High Similarity NPC236753
0.875 High Similarity NPC203974
0.8704 High Similarity NPC79193
0.87 High Similarity NPC472273
0.8687 High Similarity NPC211354
0.8687 High Similarity NPC474399
0.8687 High Similarity NPC206003
0.8687 High Similarity NPC107188
0.8687 High Similarity NPC473610
0.8687 High Similarity NPC473727
0.8687 High Similarity NPC475351
0.8687 High Similarity NPC107962
0.8687 High Similarity NPC19400
0.8687 High Similarity NPC6295
0.8673 High Similarity NPC88962
0.8673 High Similarity NPC149400
0.8673 High Similarity NPC144790
0.8667 High Similarity NPC469826
0.8667 High Similarity NPC472079
0.86 High Similarity NPC232037
0.86 High Similarity NPC97700
0.86 High Similarity NPC160426
0.86 High Similarity NPC98018
0.86 High Similarity NPC139271
0.86 High Similarity NPC287483
0.86 High Similarity NPC128572
0.86 High Similarity NPC116756
0.86 High Similarity NPC304011
0.86 High Similarity NPC470865
0.86 High Similarity NPC103616
0.86 High Similarity NPC30856
0.86 High Similarity NPC132080
0.86 High Similarity NPC184617
0.86 High Similarity NPC470866
0.86 High Similarity NPC475643
0.86 High Similarity NPC84111
0.86 High Similarity NPC195297
0.86 High Similarity NPC121453
0.86 High Similarity NPC284104
0.86 High Similarity NPC475625
0.86 High Similarity NPC470863
0.86 High Similarity NPC470864
0.86 High Similarity NPC473601
0.8586 High Similarity NPC24960
0.8586 High Similarity NPC473774
0.8586 High Similarity NPC45959
0.8586 High Similarity NPC252253
0.8585 High Similarity NPC87393
0.8585 High Similarity NPC469825
0.8559 High Similarity NPC161738
0.8558 High Similarity NPC469827
0.8558 High Similarity NPC267637
0.8544 High Similarity NPC80640
0.8544 High Similarity NPC470172
0.8515 High Similarity NPC115165
0.8515 High Similarity NPC274200
0.8515 High Similarity NPC210157
0.8515 High Similarity NPC470591
0.8515 High Similarity NPC51520
0.8515 High Similarity NPC476112
0.8515 High Similarity NPC470862
0.8515 High Similarity NPC303069
0.8515 High Similarity NPC83137
0.8515 High Similarity NPC307534
0.8515 High Similarity NPC470861
0.8515 High Similarity NPC232611
0.8505 High Similarity NPC470622
0.8505 High Similarity NPC66513
0.85 High Similarity NPC305808
0.85 High Similarity NPC215570
0.8485 Intermediate Similarity NPC172838
0.8485 Intermediate Similarity NPC137004
0.8476 Intermediate Similarity NPC119628
0.8476 Intermediate Similarity NPC158367
0.8476 Intermediate Similarity NPC158051
0.8476 Intermediate Similarity NPC273189
0.8476 Intermediate Similarity NPC184805
0.8469 Intermediate Similarity NPC473542
0.8469 Intermediate Similarity NPC65550
0.8462 Intermediate Similarity NPC473406
0.8447 Intermediate Similarity NPC108227
0.8447 Intermediate Similarity NPC475574
0.8447 Intermediate Similarity NPC476512
0.8447 Intermediate Similarity NPC472081
0.8431 Intermediate Similarity NPC473518
0.8431 Intermediate Similarity NPC291548
0.8416 Intermediate Similarity NPC237071
0.8416 Intermediate Similarity NPC142264
0.8416 Intermediate Similarity NPC476728
0.8416 Intermediate Similarity NPC476510
0.8416 Intermediate Similarity NPC296936
0.8416 Intermediate Similarity NPC238796
0.8416 Intermediate Similarity NPC203434
0.8411 Intermediate Similarity NPC227879
0.8411 Intermediate Similarity NPC208333
0.8407 Intermediate Similarity NPC249553
0.8407 Intermediate Similarity NPC182900
0.84 Intermediate Similarity NPC305418
0.8396 Intermediate Similarity NPC40716
0.8396 Intermediate Similarity NPC475234
0.8396 Intermediate Similarity NPC138219
0.8396 Intermediate Similarity NPC471430
0.8396 Intermediate Similarity NPC126753
0.8396 Intermediate Similarity NPC475630
0.8384 Intermediate Similarity NPC229801
0.8384 Intermediate Similarity NPC149966
0.8384 Intermediate Similarity NPC204881
0.8384 Intermediate Similarity NPC5632
0.8384 Intermediate Similarity NPC210759
0.8384 Intermediate Similarity NPC307167
0.8384 Intermediate Similarity NPC473830
0.8365 Intermediate Similarity NPC470029
0.8365 Intermediate Similarity NPC310138
0.8365 Intermediate Similarity NPC114700
0.8365 Intermediate Similarity NPC134967
0.835 Intermediate Similarity NPC80417
0.8348 Intermediate Similarity NPC473505
0.8333 Intermediate Similarity NPC305771
0.8333 Intermediate Similarity NPC475207
0.8333 Intermediate Similarity NPC233649
0.8333 Intermediate Similarity NPC477223
0.8333 Intermediate Similarity NPC470028
0.8333 Intermediate Similarity NPC169816
0.8333 Intermediate Similarity NPC477222
0.8333 Intermediate Similarity NPC94072
0.8333 Intermediate Similarity NPC471241
0.8333 Intermediate Similarity NPC15918
0.8318 Intermediate Similarity NPC231566
0.8318 Intermediate Similarity NPC473688
0.8318 Intermediate Similarity NPC471626
0.8318 Intermediate Similarity NPC262567
0.8302 Intermediate Similarity NPC306776
0.8302 Intermediate Similarity NPC166079
0.83 Intermediate Similarity NPC167644
0.83 Intermediate Similarity NPC473726
0.83 Intermediate Similarity NPC311246
0.8286 Intermediate Similarity NPC471253
0.8286 Intermediate Similarity NPC97260
0.8286 Intermediate Similarity NPC139181
0.8286 Intermediate Similarity NPC476837
0.8276 Intermediate Similarity NPC273962
0.8273 Intermediate Similarity NPC97002
0.8269 Intermediate Similarity NPC476839
0.8269 Intermediate Similarity NPC476838
0.8265 Intermediate Similarity NPC281004
0.8257 Intermediate Similarity NPC274833
0.8252 Intermediate Similarity NPC473616
0.8235 Intermediate Similarity NPC475785
0.8235 Intermediate Similarity NPC475765
0.8218 Intermediate Similarity NPC175

  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 NPC215408 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
0.9897 High Similarity NPD8170 Clinical (unspecified phase)
0.8866 High Similarity NPD8171 Discontinued
0.7946 Intermediate Similarity NPD8133 Approved
0.7629 Intermediate Similarity NPD6928 Phase 2
0.7436 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD6412 Phase 2
0.7377 Intermediate Similarity NPD7507 Approved
0.7258 Intermediate Similarity NPD7736 Approved
0.725 Intermediate Similarity NPD8377 Approved
0.725 Intermediate Similarity NPD8294 Approved
0.7213 Intermediate Similarity NPD8328 Phase 3
0.72 Intermediate Similarity NPD7319 Approved
0.719 Intermediate Similarity NPD8296 Approved
0.719 Intermediate Similarity NPD8380 Approved
0.719 Intermediate Similarity NPD8335 Approved
0.719 Intermediate Similarity NPD8379 Approved
0.719 Intermediate Similarity NPD8378 Approved
0.7131 Intermediate Similarity NPD6370 Approved
0.7059 Intermediate Similarity NPD6940 Discontinued
0.7049 Intermediate Similarity NPD8033 Approved
0.704 Intermediate Similarity NPD8293 Discontinued
0.6967 Remote Similarity NPD6059 Approved
0.6967 Remote Similarity NPD6054 Approved
0.6939 Remote Similarity NPD3703 Phase 2
0.69 Remote Similarity NPD6114 Approved
0.69 Remote Similarity NPD6697 Approved
0.69 Remote Similarity NPD6118 Approved
0.69 Remote Similarity NPD6115 Approved
0.6818 Remote Similarity NPD7991 Discontinued
0.6804 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6804 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7328 Approved
0.6803 Remote Similarity NPD7327 Approved
0.68 Remote Similarity NPD6116 Phase 1
0.6783 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6783 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6016 Approved
0.6774 Remote Similarity NPD6015 Approved
0.6748 Remote Similarity NPD7516 Approved
0.6746 Remote Similarity NPD7492 Approved
0.672 Remote Similarity NPD5988 Approved
0.6701 Remote Similarity NPD4244 Approved
0.6701 Remote Similarity NPD4245 Approved
0.67 Remote Similarity NPD6117 Approved
0.6693 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD1700 Approved
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7078 Approved
0.66 Remote Similarity NPD3702 Approved
0.6598 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6598 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6598 Remote Similarity NPD3698 Phase 2
0.6571 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3669 Approved
0.6545 Remote Similarity NPD8034 Phase 2
0.6545 Remote Similarity NPD8035 Phase 2
0.6538 Remote Similarity NPD1780 Approved
0.6538 Remote Similarity NPD1779 Approved
0.6535 Remote Similarity NPD6067 Discontinued
0.6529 Remote Similarity NPD6882 Approved
0.6529 Remote Similarity NPD8297 Approved
0.6508 Remote Similarity NPD8513 Phase 3
0.6508 Remote Similarity NPD8516 Approved
0.6508 Remote Similarity NPD8517 Approved
0.6508 Remote Similarity NPD8515 Approved
0.6471 Remote Similarity NPD6686 Approved
0.6471 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6465 Remote Similarity NPD5777 Approved
0.6462 Remote Similarity NPD6033 Approved
0.6452 Remote Similarity NPD6009 Approved
0.6429 Remote Similarity NPD6319 Approved
0.6417 Remote Similarity NPD6373 Approved
0.6417 Remote Similarity NPD6372 Approved
0.6378 Remote Similarity NPD7503 Approved
0.6364 Remote Similarity NPD4789 Approved
0.6341 Remote Similarity NPD4632 Approved
0.6333 Remote Similarity NPD7320 Approved
0.6327 Remote Similarity NPD5360 Phase 3
0.6327 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6325 Remote Similarity NPD8082 Approved
0.6325 Remote Similarity NPD8084 Approved
0.6325 Remote Similarity NPD8138 Approved
0.6325 Remote Similarity NPD8083 Approved
0.6325 Remote Similarity NPD8086 Approved
0.6325 Remote Similarity NPD8139 Approved
0.6325 Remote Similarity NPD8085 Approved
0.6311 Remote Similarity NPD6649 Approved
0.6311 Remote Similarity NPD6650 Approved
0.6303 Remote Similarity NPD5739 Approved
0.6303 Remote Similarity NPD6402 Approved
0.6303 Remote Similarity NPD6675 Approved
0.6303 Remote Similarity NPD7128 Approved
0.6303 Remote Similarity NPD6008 Approved
0.6271 Remote Similarity NPD8276 Approved
0.6271 Remote Similarity NPD8275 Approved
0.6269 Remote Similarity NPD8449 Approved
0.6263 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8450 Suspended
0.6218 Remote Similarity NPD8081 Approved
0.6198 Remote Similarity NPD6881 Approved
0.6198 Remote Similarity NPD6899 Approved
0.6186 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6179 Remote Similarity NPD8130 Phase 1
0.6176 Remote Similarity NPD1810 Approved
0.6176 Remote Similarity NPD1811 Approved
0.6167 Remote Similarity NPD8393 Approved
0.6147 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6139 Remote Similarity NPD6081 Approved
0.6121 Remote Similarity NPD4755 Approved
0.6116 Remote Similarity NPD5697 Approved
0.6116 Remote Similarity NPD5701 Approved
0.6098 Remote Similarity NPD4634 Approved
0.6098 Remote Similarity NPD7102 Approved
0.6098 Remote Similarity NPD6883 Approved
0.6098 Remote Similarity NPD7290 Approved
0.6095 Remote Similarity NPD4238 Approved
0.6095 Remote Similarity NPD3671 Phase 1
0.6095 Remote Similarity NPD4802 Phase 2
0.6066 Remote Similarity NPD8174 Phase 2
0.6053 Remote Similarity NPD6399 Phase 3
0.6048 Remote Similarity NPD6869 Approved
0.6048 Remote Similarity NPD6847 Approved
0.6048 Remote Similarity NPD6617 Approved
0.6048 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7329 Approved
0.6031 Remote Similarity NPD7604 Phase 2
0.6017 Remote Similarity NPD4700 Approved
0.6017 Remote Similarity NPD5285 Approved
0.6017 Remote Similarity NPD4696 Approved
0.6017 Remote Similarity NPD5286 Approved
0.6016 Remote Similarity NPD6012 Approved
0.6016 Remote Similarity NPD6014 Approved
0.6016 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD6921 Approved
0.6 Remote Similarity NPD5983 Phase 2
0.5983 Remote Similarity NPD7902 Approved
0.598 Remote Similarity NPD4758 Discontinued
0.5963 Remote Similarity NPD4788 Approved
0.596 Remote Similarity NPD4224 Phase 2
0.5943 Remote Similarity NPD5364 Discontinued
0.594 Remote Similarity NPD6336 Discontinued
0.5935 Remote Similarity NPD6011 Approved
0.5932 Remote Similarity NPD7638 Approved
0.5929 Remote Similarity NPD5328 Approved
0.592 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5917 Remote Similarity NPD5226 Approved
0.5917 Remote Similarity NPD4633 Approved
0.5917 Remote Similarity NPD5224 Approved
0.5917 Remote Similarity NPD5211 Phase 2
0.5917 Remote Similarity NPD5225 Approved
0.5902 Remote Similarity NPD4767 Approved
0.5902 Remote Similarity NPD4768 Approved
0.5882 Remote Similarity NPD5956 Approved
0.5882 Remote Similarity NPD7640 Approved
0.5882 Remote Similarity NPD2686 Approved
0.5882 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4787 Phase 1
0.5882 Remote Similarity NPD2687 Approved
0.5882 Remote Similarity NPD2254 Approved
0.5882 Remote Similarity NPD8418 Phase 2
0.5882 Remote Similarity NPD7639 Approved
0.5868 Remote Similarity NPD5174 Approved
0.5868 Remote Similarity NPD5175 Approved
0.5862 Remote Similarity NPD7748 Approved
0.5854 Remote Similarity NPD8307 Discontinued
0.5854 Remote Similarity NPD8140 Approved
0.5847 Remote Similarity NPD6084 Phase 2
0.5847 Remote Similarity NPD6083 Phase 2
0.5833 Remote Similarity NPD5223 Approved
0.5826 Remote Similarity NPD6079 Approved
0.582 Remote Similarity NPD5141 Approved
0.5814 Remote Similarity NPD7115 Discovery
0.5806 Remote Similarity NPD4730 Approved
0.5806 Remote Similarity NPD4729 Approved
0.5785 Remote Similarity NPD7632 Discontinued
0.5776 Remote Similarity NPD4202 Approved
0.5772 Remote Similarity NPD6920 Discontinued
0.5769 Remote Similarity NPD3181 Approved
0.5766 Remote Similarity NPD4786 Approved
0.5763 Remote Similarity NPD4697 Phase 3
0.576 Remote Similarity NPD8306 Approved
0.576 Remote Similarity NPD4061 Clinical (unspecified phase)
0.576 Remote Similarity NPD8305 Approved
0.5758 Remote Similarity NPD8267 Approved
0.5758 Remote Similarity NPD8266 Approved
0.5758 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8268 Approved
0.5758 Remote Similarity NPD8269 Approved
0.5738 Remote Similarity NPD4754 Approved
0.5736 Remote Similarity NPD6274 Approved
0.5735 Remote Similarity NPD8337 Approved
0.5735 Remote Similarity NPD8336 Approved
0.5726 Remote Similarity NPD7900 Approved
0.5726 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5725 Remote Similarity NPD7101 Approved
0.5725 Remote Similarity NPD7100 Approved
0.5714 Remote Similarity NPD5250 Approved
0.5714 Remote Similarity NPD5247 Approved
0.5714 Remote Similarity NPD5249 Phase 3

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data