Structure

Physi-Chem Properties

Molecular Weight:  928.5
Volume:  905.967
LogP:  2.467
LogD:  1.845
LogS:  -2.897
# Rotatable Bonds:  8
TPSA:  294.98
# H-Bond Aceptor:  18
# H-Bond Donor:  11
# Rings:  8
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.115
Synthetic Accessibility Score:  6.428
Fsp3:  0.936
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:  -5.998
MDCK Permeability:  4.836760490434244e-05
Pgp-inhibitor:  0.497
Pgp-substrate:  0.129
Human Intestinal Absorption (HIA):  0.918
20% Bioavailability (F20%):  0.913
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.18
Plasma Protein Binding (PPB):  56.28099060058594%
Volume Distribution (VD):  0.072
Pgp-substrate:  18.08750343322754%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.052
CYP2C19-inhibitor:  0.001
CYP2C19-substrate:  0.107
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.014
CYP2D6-inhibitor:  0.008
CYP2D6-substrate:  0.067
CYP3A4-inhibitor:  0.023
CYP3A4-substrate:  0.012

ADMET: Excretion

Clearance (CL):  0.587
Half-life (T1/2):  0.657

ADMET: Toxicity

hERG Blockers:  0.233
Human Hepatotoxicity (H-HT):  0.141
Drug-inuced Liver Injury (DILI):  0.017
AMES Toxicity:  0.102
Rat Oral Acute Toxicity:  0.507
Maximum Recommended Daily Dose:  0.993
Skin Sensitization:  0.361
Carcinogencity:  0.028
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.973

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

  Natural Product: NPC37134

Natural Product ID:  NPC37134
Common Name*:   Prosapogenin 1
IUPAC Name:   (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:   Prosapogenin 1
Standard InCHIKey:  DIIKKDUOSDFLTB-RWMZWHKLSA-N
Standard InCHI:  InChI=1S/C47H76O18/c1-20-30(51)34(55)37(65-38-35(56)31(52)23(48)18-60-38)40(62-20)61-19-24-32(53)33(54)36(57)39(63-24)64-29-12-13-44(6)25(43(29,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)27(49)17-47(22,41(58)59)28(50)16-46(21,45)8/h9,20,22-40,48-57H,10-19H2,1-8H3,(H,58,59)/t20-,22+,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1
SMILES:  O[C@H]1C[C@]2(C(=O)O)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL505369
PubChem CID:   44566619
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
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. bark n.a. PMID[15283458]
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. stem n.a. PMID[15577257]
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9051910]
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12181 Albizia julibrissin Species Fabaceae 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
NPT91 Cell Line KB Homo sapiens IC50 > 10.0 ug.mL-1 PMID[531242]

☑ 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 NPC37134 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 NPC291903
0.9907 High Similarity NPC473824
0.9907 High Similarity NPC300419
0.9907 High Similarity NPC475119
0.9906 High Similarity NPC475486
0.9906 High Similarity NPC164389
0.9815 High Similarity NPC105800
0.9815 High Similarity NPC232237
0.9813 High Similarity NPC75287
0.9813 High Similarity NPC305267
0.9813 High Similarity NPC476992
0.9813 High Similarity NPC51465
0.9813 High Similarity NPC26626
0.9813 High Similarity NPC288205
0.9725 High Similarity NPC207738
0.9722 High Similarity NPC69811
0.9722 High Similarity NPC123522
0.9722 High Similarity NPC323359
0.9722 High Similarity NPC309223
0.9722 High Similarity NPC473452
0.9722 High Similarity NPC8524
0.9722 High Similarity NPC104137
0.9722 High Similarity NPC191827
0.9722 High Similarity NPC33012
0.9722 High Similarity NPC102505
0.9722 High Similarity NPC475209
0.9722 High Similarity NPC286457
0.9722 High Similarity NPC220160
0.9722 High Similarity NPC475514
0.9722 High Similarity NPC470876
0.9722 High Similarity NPC85154
0.9717 High Similarity NPC109079
0.9717 High Similarity NPC139044
0.9717 High Similarity NPC102439
0.9717 High Similarity NPC104400
0.9717 High Similarity NPC1046
0.9717 High Similarity NPC104071
0.9717 High Similarity NPC10320
0.9717 High Similarity NPC324875
0.9717 High Similarity NPC276093
0.9717 High Similarity NPC292677
0.9717 High Similarity NPC257468
0.9717 High Similarity NPC475504
0.9717 High Similarity NPC469946
0.9717 High Similarity NPC475516
0.9717 High Similarity NPC471383
0.9717 High Similarity NPC101744
0.9717 High Similarity NPC473373
0.9717 High Similarity NPC79718
0.9717 High Similarity NPC80843
0.9636 High Similarity NPC473645
0.9633 High Similarity NPC473459
0.9633 High Similarity NPC237191
0.963 High Similarity NPC160415
0.963 High Similarity NPC471384
0.963 High Similarity NPC161674
0.963 High Similarity NPC58448
0.9626 High Similarity NPC163183
0.9626 High Similarity NPC150400
0.9626 High Similarity NPC473826
0.9626 High Similarity NPC73318
0.9626 High Similarity NPC238935
0.9626 High Similarity NPC475287
0.9626 High Similarity NPC192600
0.9626 High Similarity NPC475208
0.9626 High Similarity NPC155410
0.9626 High Similarity NPC124296
0.9626 High Similarity NPC323341
0.9626 High Similarity NPC114304
0.9626 High Similarity NPC46665
0.9626 High Similarity NPC134835
0.9626 High Similarity NPC133818
0.9626 High Similarity NPC251263
0.9626 High Similarity NPC219180
0.9626 High Similarity NPC151543
0.9626 High Similarity NPC114287
0.9626 High Similarity NPC309714
0.9626 High Similarity NPC258885
0.9626 High Similarity NPC96641
0.9626 High Similarity NPC473343
0.9626 High Similarity NPC241909
0.9626 High Similarity NPC174720
0.9626 High Similarity NPC295823
0.9626 High Similarity NPC166422
0.9626 High Similarity NPC475467
0.9623 High Similarity NPC31839
0.9623 High Similarity NPC164419
0.955 High Similarity NPC62725
0.955 High Similarity NPC171544
0.955 High Similarity NPC301449
0.955 High Similarity NPC64715
0.955 High Similarity NPC22956
0.955 High Similarity NPC114484
0.955 High Similarity NPC222580
0.955 High Similarity NPC11242
0.955 High Similarity NPC159309
0.955 High Similarity NPC297263
0.955 High Similarity NPC31838
0.955 High Similarity NPC86222
0.955 High Similarity NPC223301
0.955 High Similarity NPC104372
0.9545 High Similarity NPC25663
0.9545 High Similarity NPC135849
0.9545 High Similarity NPC473386
0.9545 High Similarity NPC51564
0.9545 High Similarity NPC471577
0.9541 High Similarity NPC110633
0.9541 High Similarity NPC148417
0.9541 High Similarity NPC471580
0.9541 High Similarity NPC68175
0.9541 High Similarity NPC136768
0.9537 High Similarity NPC161717
0.9537 High Similarity NPC476068
0.9537 High Similarity NPC293330
0.9537 High Similarity NPC298034
0.9537 High Similarity NPC202828
0.9537 High Similarity NPC224381
0.9537 High Similarity NPC60557
0.9537 High Similarity NPC305981
0.9537 High Similarity NPC261506
0.9537 High Similarity NPC227551
0.9537 High Similarity NPC236638
0.9537 High Similarity NPC43550
0.9537 High Similarity NPC71065
0.9537 High Similarity NPC79643
0.9537 High Similarity NPC250247
0.9537 High Similarity NPC471550
0.9537 High Similarity NPC309907
0.9537 High Similarity NPC57484
0.9537 High Similarity NPC475160
0.9537 High Similarity NPC294453
0.9537 High Similarity NPC475140
0.9537 High Similarity NPC67857
0.9537 High Similarity NPC473714
0.9537 High Similarity NPC65105
0.9537 High Similarity NPC76972
0.9537 High Similarity NPC204414
0.9537 High Similarity NPC123199
0.9537 High Similarity NPC100639
0.9537 High Similarity NPC41061
0.9537 High Similarity NPC469782
0.9537 High Similarity NPC54636
0.9537 High Similarity NPC70809
0.9537 High Similarity NPC119592
0.9537 High Similarity NPC471385
0.9537 High Similarity NPC4328
0.9533 High Similarity NPC128925
0.9533 High Similarity NPC48249
0.9533 High Similarity NPC139894
0.9533 High Similarity NPC256798
0.9533 High Similarity NPC473383
0.9528 High Similarity NPC174679
0.9528 High Similarity NPC164194
0.9528 High Similarity NPC90856
0.9528 High Similarity NPC270667
0.9528 High Similarity NPC127056
0.9528 High Similarity NPC242611
0.9528 High Similarity NPC29069
0.9528 High Similarity NPC475296
0.9528 High Similarity NPC56713
0.9528 High Similarity NPC136877
0.9528 High Similarity NPC474589
0.9528 High Similarity NPC279554
0.9528 High Similarity NPC59804
0.9464 High Similarity NPC10607
0.9464 High Similarity NPC187290
0.9464 High Similarity NPC80986
0.9464 High Similarity NPC21691
0.9464 High Similarity NPC4749
0.9464 High Similarity NPC236870
0.9464 High Similarity NPC213952
0.9464 High Similarity NPC162574
0.9464 High Similarity NPC475591
0.9459 High Similarity NPC153673
0.9459 High Similarity NPC37860
0.9459 High Similarity NPC118440
0.9459 High Similarity NPC476991
0.9459 High Similarity NPC236657
0.9459 High Similarity NPC110385
0.9459 High Similarity NPC142151
0.9459 High Similarity NPC267694
0.9459 High Similarity NPC144644
0.9455 High Similarity NPC470513
0.9455 High Similarity NPC109588
0.9455 High Similarity NPC36831
0.9455 High Similarity NPC470514
0.9444 High Similarity NPC47063
0.9444 High Similarity NPC189884
0.9444 High Similarity NPC138334
0.9444 High Similarity NPC204458
0.9439 High Similarity NPC473481
0.9439 High Similarity NPC108748
0.9439 High Similarity NPC30397
0.9439 High Similarity NPC297208
0.9439 High Similarity NPC179434
0.9439 High Similarity NPC191763
0.9439 High Similarity NPC211798
0.9439 High Similarity NPC235841
0.9434 High Similarity NPC306746
0.9434 High Similarity NPC57362

  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 NPC37134 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
0.9211 High Similarity NPD8328 Phase 3
0.9018 High Similarity NPD8295 Clinical (unspecified phase)
0.8727 High Similarity NPD8132 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD8133 Approved
0.7934 Intermediate Similarity NPD8515 Approved
0.7934 Intermediate Similarity NPD8516 Approved
0.7934 Intermediate Similarity NPD8517 Approved
0.7934 Intermediate Similarity NPD8513 Phase 3
0.7895 Intermediate Similarity NPD6412 Phase 2
0.7851 Intermediate Similarity NPD8377 Approved
0.7851 Intermediate Similarity NPD8294 Approved
0.7826 Intermediate Similarity NPD6686 Approved
0.7818 Intermediate Similarity NPD7902 Approved
0.7787 Intermediate Similarity NPD8380 Approved
0.7787 Intermediate Similarity NPD8379 Approved
0.7787 Intermediate Similarity NPD8335 Approved
0.7787 Intermediate Similarity NPD8296 Approved
0.7787 Intermediate Similarity NPD8378 Approved
0.7778 Intermediate Similarity NPD7319 Approved
0.7706 Intermediate Similarity NPD7748 Approved
0.7698 Intermediate Similarity NPD7736 Approved
0.768 Intermediate Similarity NPD7507 Approved
0.7642 Intermediate Similarity NPD8033 Approved
0.7545 Intermediate Similarity NPD7900 Approved
0.7545 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7523 Intermediate Similarity NPD7515 Phase 2
0.748 Intermediate Similarity NPD8293 Discontinued
0.7398 Intermediate Similarity NPD7327 Approved
0.7398 Intermediate Similarity NPD7328 Approved
0.7339 Intermediate Similarity NPD7516 Approved
0.7302 Intermediate Similarity NPD6370 Approved
0.7265 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7503 Approved
0.7207 Intermediate Similarity NPD8034 Phase 2
0.7207 Intermediate Similarity NPD8035 Phase 2
0.719 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD7492 Approved
0.7143 Intermediate Similarity NPD6054 Approved
0.7143 Intermediate Similarity NPD6319 Approved
0.7143 Intermediate Similarity NPD6059 Approved
0.7132 Intermediate Similarity NPD6616 Approved
0.7077 Intermediate Similarity NPD7078 Approved
0.704 Intermediate Similarity NPD7115 Discovery
0.6992 Remote Similarity NPD6882 Approved
0.6992 Remote Similarity NPD8297 Approved
0.6991 Remote Similarity NPD6399 Phase 3
0.6983 Remote Similarity NPD7638 Approved
0.6953 Remote Similarity NPD6016 Approved
0.6953 Remote Similarity NPD6015 Approved
0.6947 Remote Similarity NPD8074 Phase 3
0.6923 Remote Similarity NPD7640 Approved
0.6923 Remote Similarity NPD7639 Approved
0.6905 Remote Similarity NPD6009 Approved
0.6903 Remote Similarity NPD6411 Approved
0.6899 Remote Similarity NPD5988 Approved
0.6887 Remote Similarity NPD7645 Phase 2
0.6885 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6373 Approved
0.6885 Remote Similarity NPD6372 Approved
0.6846 Remote Similarity NPD6067 Discontinued
0.6842 Remote Similarity NPD8171 Discontinued
0.6838 Remote Similarity NPD4225 Approved
0.6829 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7520 Clinical (unspecified phase)
0.68 Remote Similarity NPD4632 Approved
0.6777 Remote Similarity NPD7128 Approved
0.6777 Remote Similarity NPD5739 Approved
0.6777 Remote Similarity NPD6675 Approved
0.6777 Remote Similarity NPD6402 Approved
0.6774 Remote Similarity NPD6649 Approved
0.6774 Remote Similarity NPD6650 Approved
0.6726 Remote Similarity NPD6101 Approved
0.6726 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6921 Approved
0.6667 Remote Similarity NPD7320 Approved
0.6667 Remote Similarity NPD6899 Approved
0.6667 Remote Similarity NPD6881 Approved
0.6642 Remote Similarity NPD6033 Approved
0.664 Remote Similarity NPD8130 Phase 1
0.6609 Remote Similarity NPD7983 Approved
0.6607 Remote Similarity NPD3618 Phase 1
0.6585 Remote Similarity NPD5701 Approved
0.6585 Remote Similarity NPD5697 Approved
0.6585 Remote Similarity NPD5954 Clinical (unspecified phase)
0.656 Remote Similarity NPD7102 Approved
0.656 Remote Similarity NPD4634 Approved
0.656 Remote Similarity NPD6883 Approved
0.656 Remote Similarity NPD7290 Approved
0.6552 Remote Similarity NPD5778 Approved
0.6552 Remote Similarity NPD5779 Approved
0.6522 Remote Similarity NPD46 Approved
0.6522 Remote Similarity NPD6698 Approved
0.6522 Remote Similarity NPD8450 Suspended
0.6508 Remote Similarity NPD6847 Approved
0.6508 Remote Similarity NPD6617 Approved
0.6508 Remote Similarity NPD6869 Approved
0.6504 Remote Similarity NPD6008 Approved
0.6491 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6486 Remote Similarity NPD3669 Approved
0.6486 Remote Similarity NPD3670 Clinical (unspecified phase)
0.648 Remote Similarity NPD6013 Approved
0.648 Remote Similarity NPD6014 Approved
0.648 Remote Similarity NPD6012 Approved
0.6471 Remote Similarity NPD6083 Phase 2
0.6471 Remote Similarity NPD6084 Phase 2
0.6466 Remote Similarity NPD7604 Phase 2
0.6449 Remote Similarity NPD8449 Approved
0.6444 Remote Similarity NPD8448 Approved
0.6439 Remote Similarity NPD5983 Phase 2
0.6435 Remote Similarity NPD5328 Approved
0.6429 Remote Similarity NPD4786 Approved
0.6423 Remote Similarity NPD8392 Approved
0.6423 Remote Similarity NPD8390 Approved
0.6423 Remote Similarity NPD8391 Approved
0.6418 Remote Similarity NPD8340 Approved
0.6418 Remote Similarity NPD8341 Approved
0.6418 Remote Similarity NPD8342 Approved
0.6418 Remote Similarity NPD8299 Approved
0.6417 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6404 Remote Similarity NPD3573 Approved
0.64 Remote Similarity NPD6011 Approved
0.6397 Remote Similarity NPD8337 Approved
0.6397 Remote Similarity NPD8336 Approved
0.6396 Remote Similarity NPD3667 Approved
0.6393 Remote Similarity NPD7632 Discontinued
0.6385 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6378 Remote Similarity NPD6401 Clinical (unspecified phase)
0.637 Remote Similarity NPD6336 Discontinued
0.637 Remote Similarity NPD8451 Approved
0.6333 Remote Similarity NPD4755 Approved
0.6325 Remote Similarity NPD6079 Approved
0.6316 Remote Similarity NPD6409 Approved
0.6316 Remote Similarity NPD7521 Approved
0.6316 Remote Similarity NPD7334 Approved
0.6316 Remote Similarity NPD5330 Approved
0.6316 Remote Similarity NPD6684 Approved
0.6316 Remote Similarity NPD7146 Approved
0.6308 Remote Similarity NPD6940 Discontinued
0.6306 Remote Similarity NPD1780 Approved
0.6306 Remote Similarity NPD1779 Approved
0.6293 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6281 Remote Similarity NPD5696 Approved
0.6271 Remote Similarity NPD4202 Approved
0.625 Remote Similarity NPD4697 Phase 3
0.625 Remote Similarity NPD7839 Suspended
0.623 Remote Similarity NPD5286 Approved
0.623 Remote Similarity NPD4696 Approved
0.623 Remote Similarity NPD4700 Approved
0.623 Remote Similarity NPD5285 Approved
0.6222 Remote Similarity NPD7829 Approved
0.6222 Remote Similarity NPD7830 Approved
0.6216 Remote Similarity NPD7625 Phase 1
0.6216 Remote Similarity NPD7525 Registered
0.6214 Remote Similarity NPD8338 Approved
0.6207 Remote Similarity NPD6672 Approved
0.6207 Remote Similarity NPD5737 Approved
0.6207 Remote Similarity NPD6903 Approved
0.6194 Remote Similarity NPD8444 Approved
0.6194 Remote Similarity NPD8274 Clinical (unspecified phase)
0.619 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6187 Remote Similarity NPD5956 Approved
0.6186 Remote Similarity NPD7637 Suspended
0.6183 Remote Similarity NPD6274 Approved
0.6182 Remote Similarity NPD6114 Approved
0.6182 Remote Similarity NPD6115 Approved
0.6182 Remote Similarity NPD6697 Approved
0.6182 Remote Similarity NPD6118 Approved
0.6174 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6172 Remote Similarity NPD6371 Approved
0.6167 Remote Similarity NPD5695 Phase 3
0.6167 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6165 Remote Similarity NPD7101 Approved
0.6165 Remote Similarity NPD7100 Approved
0.6148 Remote Similarity NPD8080 Discontinued
0.614 Remote Similarity NPD3133 Approved
0.614 Remote Similarity NPD3666 Approved
0.614 Remote Similarity NPD3665 Phase 1
0.6129 Remote Similarity NPD5211 Phase 2
0.6129 Remote Similarity NPD5224 Approved
0.6129 Remote Similarity NPD4633 Approved
0.6129 Remote Similarity NPD5226 Approved
0.6129 Remote Similarity NPD5225 Approved
0.6116 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6116 Remote Similarity NPD5222 Approved
0.6116 Remote Similarity NPD5221 Approved
0.6111 Remote Similarity NPD4767 Approved
0.6111 Remote Similarity NPD4768 Approved
0.6091 Remote Similarity NPD6116 Phase 1
0.609 Remote Similarity NPD6335 Approved
0.609 Remote Similarity NPD7641 Discontinued
0.6084 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6083 Remote Similarity NPD5282 Discontinued
0.608 Remote Similarity NPD5175 Approved
0.608 Remote Similarity NPD5174 Approved
0.6074 Remote Similarity NPD6908 Approved
0.6074 Remote Similarity NPD6909 Approved
0.6066 Remote Similarity NPD5173 Approved
0.6061 Remote Similarity NPD6868 Approved
0.6048 Remote Similarity NPD5223 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