Structure

Physi-Chem Properties

Molecular Weight:  694.39
Volume:  694.743
LogP:  1.226
LogD:  1.222
LogS:  -2.476
# Rotatable Bonds:  7
TPSA:  214.44
# H-Bond Aceptor:  12
# H-Bond Donor:  8
# Rings:  6
# Heavy Atoms:  12

MedChem Properties

QED Drug-Likeness Score:  0.143
Synthetic Accessibility Score:  5.642
Fsp3:  0.892
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:  -6.085
MDCK Permeability:  9.881524420052301e-06
Pgp-inhibitor:  0.01
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.692
20% Bioavailability (F20%):  0.959
30% Bioavailability (F30%):  0.972

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.108
Plasma Protein Binding (PPB):  83.73433685302734%
Volume Distribution (VD):  0.376
Pgp-substrate:  6.82883358001709%

ADMET: Metabolism

CYP1A2-inhibitor:  0.002
CYP1A2-substrate:  0.119
CYP2C19-inhibitor:  0.002
CYP2C19-substrate:  0.241
CYP2C9-inhibitor:  0.005
CYP2C9-substrate:  0.099
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.081
CYP3A4-inhibitor:  0.063
CYP3A4-substrate:  0.019

ADMET: Excretion

Clearance (CL):  0.911
Half-life (T1/2):  0.856

ADMET: Toxicity

hERG Blockers:  0.021
Human Hepatotoxicity (H-HT):  0.288
Drug-inuced Liver Injury (DILI):  0.008
AMES Toxicity:  0.067
Rat Oral Acute Toxicity:  0.056
Maximum Recommended Daily Dose:  0.141
Skin Sensitization:  0.011
Carcinogencity:  0.024
Eye Corrosion:  0.003
Eye Irritation:  0.011
Respiratory Toxicity:  0.75

Download Data

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

  Natural Product: NPC475633

Natural Product ID:  NPC475633
Common Name*:   2-Beta, 27-Dihydroxy-23-Carboxyoleanolic Acid-3-O-Beta-D-Glucopyranoside
IUPAC Name:   (4aS,6aR,6aR,6bR,8aR,9R,10R,11S,12aR,14bS)-9-(carboxymethyl)-11-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:  
Standard InCHIKey:  BNZZGNKTVHWPDP-SAVRTDBWSA-N
Standard InCHI:  InChI=1S/C37H58O12/c1-32(2)10-11-36(31(46)47)12-13-37(18-39)19(20(36)14-32)6-7-24-33(3)15-21(40)29(49-30-28(45)27(44)26(43)22(17-38)48-30)34(4,16-25(41)42)23(33)8-9-35(24,37)5/h6,20-24,26-30,38-40,43-45H,7-18H2,1-5H3,(H,41,42)(H,46,47)/t20-,21-,22+,23+,24+,26+,27-,28+,29-,30-,33-,34+,35+,36-,37-/m0/s1
SMILES:  CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL509835
PubChem CID:   44575292
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0002049] Terpene glycosides
          • [CHEMONTID:0001580] Triterpene glycosides
            • [CHEMONTID:0002358] Triterpene 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
NPO11905 Polygala japonica Species Polygalaceae Eukaryota n.a. n.a. n.a. PMID[16643032]
NPO11905 Polygala japonica Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11905 Polygala japonica Species Polygalaceae 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 = 36.2 % PMID[545536]
NPT32 Organism Mus musculus Mus musculus Activity = 17.8 % PMID[545536]

☑ 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 NPC475633 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
0.981 High Similarity NPC116794
0.9717 High Similarity NPC271138
0.9717 High Similarity NPC269315
0.9714 High Similarity NPC191763
0.9623 High Similarity NPC256798
0.9623 High Similarity NPC37739
0.9623 High Similarity NPC128925
0.9623 High Similarity NPC46388
0.9619 High Similarity NPC274507
0.9619 High Similarity NPC199457
0.9619 High Similarity NPC68419
0.9619 High Similarity NPC102914
0.9619 High Similarity NPC110139
0.9619 High Similarity NPC108709
0.9619 High Similarity NPC7870
0.9619 High Similarity NPC75747
0.9533 High Similarity NPC138334
0.9533 High Similarity NPC204458
0.9533 High Similarity NPC47063
0.9533 High Similarity NPC189884
0.9528 High Similarity NPC235841
0.9528 High Similarity NPC179434
0.9528 High Similarity NPC473481
0.9528 High Similarity NPC30397
0.9528 High Similarity NPC211798
0.9528 High Similarity NPC108748
0.9528 High Similarity NPC297208
0.9524 High Similarity NPC204407
0.9524 High Similarity NPC57362
0.9524 High Similarity NPC237503
0.9524 High Similarity NPC127853
0.9524 High Similarity NPC306746
0.9524 High Similarity NPC167383
0.9444 High Similarity NPC102088
0.9439 High Similarity NPC139894
0.9439 High Similarity NPC473383
0.9439 High Similarity NPC48249
0.9434 High Similarity NPC136877
0.9434 High Similarity NPC56713
0.9434 High Similarity NPC476887
0.9434 High Similarity NPC476886
0.9434 High Similarity NPC220984
0.9434 High Similarity NPC475296
0.9434 High Similarity NPC476881
0.9434 High Similarity NPC476885
0.9434 High Similarity NPC474589
0.9434 High Similarity NPC59804
0.9434 High Similarity NPC90856
0.9434 High Similarity NPC174679
0.9434 High Similarity NPC279554
0.9434 High Similarity NPC476884
0.9434 High Similarity NPC127056
0.9434 High Similarity NPC476882
0.9434 High Similarity NPC29069
0.9434 High Similarity NPC270667
0.9434 High Similarity NPC476880
0.9434 High Similarity NPC476883
0.9434 High Similarity NPC164194
0.9429 High Similarity NPC28198
0.9429 High Similarity NPC284807
0.9429 High Similarity NPC177246
0.9429 High Similarity NPC476123
0.9429 High Similarity NPC285576
0.9364 High Similarity NPC286347
0.9358 High Similarity NPC58448
0.9358 High Similarity NPC471384
0.9358 High Similarity NPC160415
0.9358 High Similarity NPC161674
0.9352 High Similarity NPC238935
0.9352 High Similarity NPC150400
0.9352 High Similarity NPC163183
0.9352 High Similarity NPC124296
0.9352 High Similarity NPC134835
0.9352 High Similarity NPC475208
0.9352 High Similarity NPC96641
0.9352 High Similarity NPC73318
0.9352 High Similarity NPC293038
0.9352 High Similarity NPC473343
0.9352 High Similarity NPC62696
0.9352 High Similarity NPC258885
0.9346 High Similarity NPC164419
0.9346 High Similarity NPC31839
0.934 High Similarity NPC137917
0.9333 High Similarity NPC283849
0.9333 High Similarity NPC473538
0.9286 High Similarity NPC75417
0.9279 High Similarity NPC309780
0.9279 High Similarity NPC473884
0.9279 High Similarity NPC469945
0.9279 High Similarity NPC11551
0.9279 High Similarity NPC473401
0.9279 High Similarity NPC157868
0.9279 High Similarity NPC35405
0.9279 High Similarity NPC475171
0.9279 High Similarity NPC208381
0.9279 High Similarity NPC192791
0.9279 High Similarity NPC114441
0.9279 High Similarity NPC180550
0.9279 High Similarity NPC6377
0.9279 High Similarity NPC214484
0.9279 High Similarity NPC472949
0.9279 High Similarity NPC39211
0.9273 High Similarity NPC68175
0.9273 High Similarity NPC148417
0.9273 High Similarity NPC300419
0.9273 High Similarity NPC136768
0.9273 High Similarity NPC224121
0.9273 High Similarity NPC110633
0.9259 High Similarity NPC139044
0.9259 High Similarity NPC102439
0.9259 High Similarity NPC125923
0.9259 High Similarity NPC257468
0.9259 High Similarity NPC276093
0.9259 High Similarity NPC104400
0.9259 High Similarity NPC109079
0.9259 High Similarity NPC471383
0.9259 High Similarity NPC10320
0.9259 High Similarity NPC65590
0.9259 High Similarity NPC79718
0.9259 High Similarity NPC475504
0.9259 High Similarity NPC471967
0.9259 High Similarity NPC475516
0.9259 High Similarity NPC101744
0.9259 High Similarity NPC324875
0.9259 High Similarity NPC292677
0.9259 High Similarity NPC64106
0.9259 High Similarity NPC104071
0.9259 High Similarity NPC80843
0.9259 High Similarity NPC1046
0.9259 High Similarity NPC212968
0.9259 High Similarity NPC469946
0.9259 High Similarity NPC473373
0.9252 High Similarity NPC269095
0.9252 High Similarity NPC78046
0.9252 High Similarity NPC242611
0.9238 High Similarity NPC475611
0.9204 High Similarity NPC213952
0.9196 High Similarity NPC294112
0.9189 High Similarity NPC276758
0.9189 High Similarity NPC36831
0.9189 High Similarity NPC18233
0.9182 High Similarity NPC291903
0.9182 High Similarity NPC37134
0.9174 High Similarity NPC155410
0.9174 High Similarity NPC473826
0.9174 High Similarity NPC114304
0.9174 High Similarity NPC166422
0.9174 High Similarity NPC219180
0.9174 High Similarity NPC323341
0.9174 High Similarity NPC309714
0.9174 High Similarity NPC241909
0.9174 High Similarity NPC295823
0.9174 High Similarity NPC475467
0.9174 High Similarity NPC133818
0.9174 High Similarity NPC114287
0.9174 High Similarity NPC46665
0.9174 High Similarity NPC151543
0.9174 High Similarity NPC192600
0.9174 High Similarity NPC475287
0.9174 High Similarity NPC174720
0.9174 High Similarity NPC251263
0.9167 High Similarity NPC190837
0.9123 High Similarity NPC478066
0.9123 High Similarity NPC257211
0.9115 High Similarity NPC114484
0.9115 High Similarity NPC171544
0.9115 High Similarity NPC297263
0.9115 High Similarity NPC31838
0.9115 High Similarity NPC62725
0.9115 High Similarity NPC64715
0.9115 High Similarity NPC22956
0.9115 High Similarity NPC301449
0.9115 High Similarity NPC159309
0.9115 High Similarity NPC242840
0.9115 High Similarity NPC86222
0.9115 High Similarity NPC222580
0.9115 High Similarity NPC11242
0.9115 High Similarity NPC31193
0.9115 High Similarity NPC223301
0.9115 High Similarity NPC104372
0.9099 High Similarity NPC473824
0.9099 High Similarity NPC471547
0.9099 High Similarity NPC475119
0.9099 High Similarity NPC473405
0.9099 High Similarity NPC309433
0.9091 High Similarity NPC71065
0.9091 High Similarity NPC67857
0.9091 High Similarity NPC204414
0.9091 High Similarity NPC4328
0.9091 High Similarity NPC54636
0.9091 High Similarity NPC76972
0.9091 High Similarity NPC123199
0.9091 High Similarity NPC298034
0.9091 High Similarity NPC475160
0.9091 High Similarity NPC202828
0.9091 High Similarity NPC70809
0.9091 High Similarity NPC471385
0.9091 High Similarity NPC65105
0.9091 High Similarity NPC41061
0.9091 High Similarity NPC79643

  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 NPC475633 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
0.9099 High Similarity NPD8295 Clinical (unspecified phase)
0.8981 High Similarity NPD8132 Clinical (unspecified phase)
0.8957 High Similarity NPD8328 Phase 3
0.8033 Intermediate Similarity NPD7507 Approved
0.8017 Intermediate Similarity NPD8133 Approved
0.7965 Intermediate Similarity NPD6412 Phase 2
0.7895 Intermediate Similarity NPD6686 Approved
0.789 Intermediate Similarity NPD7902 Approved
0.7851 Intermediate Similarity NPD8516 Approved
0.7851 Intermediate Similarity NPD8513 Phase 3
0.7851 Intermediate Similarity NPD8517 Approved
0.7851 Intermediate Similarity NPD8515 Approved
0.784 Intermediate Similarity NPD7319 Approved
0.7778 Intermediate Similarity NPD7748 Approved
0.776 Intermediate Similarity NPD7736 Approved
0.7705 Intermediate Similarity NPD8033 Approved
0.7623 Intermediate Similarity NPD8294 Approved
0.7623 Intermediate Similarity NPD8377 Approved
0.7615 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD7900 Approved
0.7593 Intermediate Similarity NPD7515 Phase 2
0.7561 Intermediate Similarity NPD8380 Approved
0.7561 Intermediate Similarity NPD8335 Approved
0.7561 Intermediate Similarity NPD8379 Approved
0.7561 Intermediate Similarity NPD8296 Approved
0.7561 Intermediate Similarity NPD8378 Approved
0.7541 Intermediate Similarity NPD7516 Approved
0.754 Intermediate Similarity NPD8293 Discontinued
0.7459 Intermediate Similarity NPD7328 Approved
0.7459 Intermediate Similarity NPD7327 Approved
0.7436 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD6370 Approved
0.7333 Intermediate Similarity NPD6882 Approved
0.7333 Intermediate Similarity NPD8297 Approved
0.7328 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD7503 Approved
0.7273 Intermediate Similarity NPD8035 Phase 2
0.7273 Intermediate Similarity NPD8034 Phase 2
0.7244 Intermediate Similarity NPD7492 Approved
0.7236 Intermediate Similarity NPD6009 Approved
0.7227 Intermediate Similarity NPD6372 Approved
0.7227 Intermediate Similarity NPD6373 Approved
0.7207 Intermediate Similarity NPD6399 Phase 3
0.72 Intermediate Similarity NPD6054 Approved
0.72 Intermediate Similarity NPD6059 Approved
0.72 Intermediate Similarity NPD6319 Approved
0.7188 Intermediate Similarity NPD6616 Approved
0.7132 Intermediate Similarity NPD7078 Approved
0.7131 Intermediate Similarity NPD4632 Approved
0.7119 Intermediate Similarity NPD7128 Approved
0.7119 Intermediate Similarity NPD5739 Approved
0.7119 Intermediate Similarity NPD6675 Approved
0.7119 Intermediate Similarity NPD6402 Approved
0.7117 Intermediate Similarity NPD6411 Approved
0.7107 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD6649 Approved
0.7107 Intermediate Similarity NPD6650 Approved
0.7083 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD7638 Approved
0.7025 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD6016 Approved
0.7008 Intermediate Similarity NPD6015 Approved
0.7 Intermediate Similarity NPD6899 Approved
0.7 Intermediate Similarity NPD8074 Phase 3
0.7 Intermediate Similarity NPD6881 Approved
0.7 Intermediate Similarity NPD7320 Approved
0.6983 Remote Similarity NPD7640 Approved
0.6983 Remote Similarity NPD7639 Approved
0.6975 Remote Similarity NPD6008 Approved
0.6967 Remote Similarity NPD8130 Phase 1
0.696 Remote Similarity NPD7115 Discovery
0.6953 Remote Similarity NPD5988 Approved
0.6952 Remote Similarity NPD7645 Phase 2
0.6937 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6937 Remote Similarity NPD6101 Approved
0.6917 Remote Similarity NPD5697 Approved
0.6917 Remote Similarity NPD5701 Approved
0.6899 Remote Similarity NPD6067 Discontinued
0.6885 Remote Similarity NPD7102 Approved
0.6885 Remote Similarity NPD7290 Approved
0.6885 Remote Similarity NPD6883 Approved
0.6881 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6921 Approved
0.6829 Remote Similarity NPD6869 Approved
0.6829 Remote Similarity NPD6617 Approved
0.6829 Remote Similarity NPD6847 Approved
0.6814 Remote Similarity NPD7983 Approved
0.6803 Remote Similarity NPD6014 Approved
0.6803 Remote Similarity NPD6012 Approved
0.6803 Remote Similarity NPD6013 Approved
0.6786 Remote Similarity NPD5328 Approved
0.6777 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6769 Remote Similarity NPD7604 Phase 2
0.6757 Remote Similarity NPD3573 Approved
0.6754 Remote Similarity NPD5779 Approved
0.6754 Remote Similarity NPD5778 Approved
0.6752 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD5983 Phase 2
0.6726 Remote Similarity NPD46 Approved
0.6726 Remote Similarity NPD6698 Approved
0.6721 Remote Similarity NPD6011 Approved
0.6694 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6033 Approved
0.6667 Remote Similarity NPD4755 Approved
0.6667 Remote Similarity NPD6336 Discontinued
0.6667 Remote Similarity NPD3618 Phase 1
0.6667 Remote Similarity NPD6079 Approved
0.6636 Remote Similarity NPD4786 Approved
0.6613 Remote Similarity NPD4634 Approved
0.6609 Remote Similarity NPD8171 Discontinued
0.6606 Remote Similarity NPD3667 Approved
0.6581 Remote Similarity NPD4697 Phase 3
0.6555 Remote Similarity NPD5286 Approved
0.6555 Remote Similarity NPD4700 Approved
0.6555 Remote Similarity NPD4696 Approved
0.6555 Remote Similarity NPD5285 Approved
0.6549 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6084 Phase 2
0.6525 Remote Similarity NPD6083 Phase 2
0.6512 Remote Similarity NPD7641 Discontinued
0.6491 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6484 Remote Similarity NPD6274 Approved
0.6471 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6466 Remote Similarity NPD8342 Approved
0.6466 Remote Similarity NPD8340 Approved
0.6466 Remote Similarity NPD8299 Approved
0.6466 Remote Similarity NPD8341 Approved
0.6462 Remote Similarity NPD7100 Approved
0.6462 Remote Similarity NPD7101 Approved
0.6446 Remote Similarity NPD5225 Approved
0.6446 Remote Similarity NPD5224 Approved
0.6446 Remote Similarity NPD4633 Approved
0.6446 Remote Similarity NPD5211 Phase 2
0.6446 Remote Similarity NPD5226 Approved
0.6446 Remote Similarity NPD7632 Discontinued
0.6441 Remote Similarity NPD5222 Approved
0.6441 Remote Similarity NPD5221 Approved
0.6441 Remote Similarity NPD7839 Suspended
0.6441 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6434 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6423 Remote Similarity NPD4767 Approved
0.6423 Remote Similarity NPD4768 Approved
0.6418 Remote Similarity NPD8451 Approved
0.6396 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6396 Remote Similarity NPD3669 Approved
0.6393 Remote Similarity NPD5175 Approved
0.6393 Remote Similarity NPD5174 Approved
0.6387 Remote Similarity NPD5173 Approved
0.6385 Remote Similarity NPD6335 Approved
0.6378 Remote Similarity NPD6053 Discontinued
0.6377 Remote Similarity NPD8449 Approved
0.6372 Remote Similarity NPD7334 Approved
0.6372 Remote Similarity NPD6409 Approved
0.6372 Remote Similarity NPD7146 Approved
0.6372 Remote Similarity NPD5330 Approved
0.6372 Remote Similarity NPD7521 Approved
0.6372 Remote Similarity NPD6684 Approved
0.637 Remote Similarity NPD8448 Approved
0.6364 Remote Similarity NPD5223 Approved
0.6364 Remote Similarity NPD1779 Approved
0.6364 Remote Similarity NPD6909 Approved
0.6364 Remote Similarity NPD6908 Approved
0.6364 Remote Similarity NPD5344 Discontinued
0.6364 Remote Similarity NPD1780 Approved
0.6357 Remote Similarity NPD6940 Discontinued
0.6357 Remote Similarity NPD6868 Approved
0.635 Remote Similarity NPD8390 Approved
0.635 Remote Similarity NPD8392 Approved
0.635 Remote Similarity NPD8391 Approved
0.6341 Remote Similarity NPD5141 Approved
0.6333 Remote Similarity NPD5696 Approved
0.6331 Remote Similarity NPD8450 Suspended
0.6325 Remote Similarity NPD4202 Approved
0.632 Remote Similarity NPD4730 Approved
0.632 Remote Similarity NPD4729 Approved
0.6308 Remote Similarity NPD6317 Approved
0.6304 Remote Similarity NPD7260 Phase 2
0.6273 Remote Similarity NPD7525 Registered
0.6269 Remote Similarity NPD7830 Approved
0.6269 Remote Similarity NPD7829 Approved
0.6261 Remote Similarity NPD6672 Approved
0.6261 Remote Similarity NPD5737 Approved
0.6261 Remote Similarity NPD6903 Approved
0.626 Remote Similarity NPD6314 Approved
0.626 Remote Similarity NPD6313 Approved
0.626 Remote Similarity NPD4754 Approved
0.6259 Remote Similarity NPD8338 Approved
0.6259 Remote Similarity NPD7625 Phase 1
0.6241 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6241 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6241 Remote Similarity NPD8444 Approved
0.6239 Remote Similarity NPD6115 Approved
0.6239 Remote Similarity NPD6114 Approved
0.6239 Remote Similarity NPD6697 Approved
0.6239 Remote Similarity NPD6118 Approved
0.622 Remote Similarity NPD5251 Approved
0.622 Remote Similarity NPD5250 Approved
0.622 Remote Similarity NPD5247 Approved
0.622 Remote Similarity NPD5248 Approved
0.622 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