Structure

Physi-Chem Properties

Molecular Weight:  1028.48
Volume:  973.267
LogP:  1.353
LogD:  0.938
LogS:  -3.922
# Rotatable Bonds:  11
TPSA:  320.9
# H-Bond Aceptor:  22
# H-Bond Donor:  10
# Rings:  10
# Heavy Atoms:  22

MedChem Properties

QED Drug-Likeness Score:  0.087
Synthetic Accessibility Score:  7.472
Fsp3:  0.9
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:  -6.224
MDCK Permeability:  0.0001245811436092481
Pgp-inhibitor:  0.004
Pgp-substrate:  0.998
Human Intestinal Absorption (HIA):  0.976
20% Bioavailability (F20%):  0.009
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.148
Plasma Protein Binding (PPB):  32.08687973022461%
Volume Distribution (VD):  0.19
Pgp-substrate:  40.350425720214844%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.187
CYP2C19-inhibitor:  0.001
CYP2C19-substrate:  0.059
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.0
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.047
CYP3A4-inhibitor:  0.051
CYP3A4-substrate:  0.038

ADMET: Excretion

Clearance (CL):  0.109
Half-life (T1/2):  0.832

ADMET: Toxicity

hERG Blockers:  0.578
Human Hepatotoxicity (H-HT):  0.243
Drug-inuced Liver Injury (DILI):  0.226
AMES Toxicity:  0.101
Rat Oral Acute Toxicity:  0.338
Maximum Recommended Daily Dose:  0.905
Skin Sensitization:  0.538
Carcinogencity:  0.537
Eye Corrosion:  0.003
Eye Irritation:  0.006
Respiratory Toxicity:  0.988

Download Data

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

  Natural Product: NPC43842

Natural Product ID:  NPC43842
Common Name*:   LQVHUXJTFQZCFZ-QWMGIQMMSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  LQVHUXJTFQZCFZ-QWMGIQMMSA-N
Standard InCHI:  InChI=1S/C50H76O22/c1-20-11-32(56)50(65-15-20)21(2)34-31(72-50)14-28-26-8-7-24-12-25(53)13-33(48(24,6)27(26)9-10-47(28,34)5)68-45-41(39(30(55)17-63-45)69-43-36(58)35(57)29(54)16-62-43)71-44-37(59)40(38(22(3)66-44)67-23(4)52)70-46-42(60)49(61,18-51)19-64-46/h7,21-22,25-46,51,53-61H,1,8-19H2,2-6H3/t21-,22-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50-/m0/s1
SMILES:  C=C1C[C@@H]([C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)OC(=O)C)O[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O)O)O2)OC1)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL502661
PubChem CID:   11094306
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
NPO6205 Helleborus orientalis Species Ranunculaceae Eukaryota rhizomes n.a. n.a. PMID[12608856]

☑ 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
NPT924 Cell Line HSC-2 Homo sapiens IC50 = 27.0 ug.mL-1 PMID[534214]

☑ 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 NPC43842 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
0.9912 High Similarity NPC295133
0.9912 High Similarity NPC202261
0.9912 High Similarity NPC106589
0.9912 High Similarity NPC257207
0.9732 High Similarity NPC195560
0.9732 High Similarity NPC229962
0.9646 High Similarity NPC233391
0.9646 High Similarity NPC50689
0.9646 High Similarity NPC207243
0.9646 High Similarity NPC198325
0.9558 High Similarity NPC473633
0.9558 High Similarity NPC476085
0.9469 High Similarity NPC475403
0.9469 High Similarity NPC160888
0.9464 High Similarity NPC63609
0.9381 High Similarity NPC477807
0.9375 High Similarity NPC11548
0.9292 High Similarity NPC477030
0.9292 High Similarity NPC477029
0.9292 High Similarity NPC477031
0.9204 High Similarity NPC477808
0.9196 High Similarity NPC42171
0.9196 High Similarity NPC112274
0.913 High Similarity NPC475357
0.913 High Similarity NPC10366
0.9115 High Similarity NPC51154
0.9107 High Similarity NPC13190
0.9107 High Similarity NPC475247
0.9107 High Similarity NPC294129
0.9068 High Similarity NPC208193
0.9068 High Similarity NPC308262
0.9068 High Similarity NPC117445
0.9043 High Similarity NPC100048
0.9043 High Similarity NPC476690
0.9027 High Similarity NPC254255
0.9018 High Similarity NPC247037
0.8983 High Similarity NPC74259
0.8983 High Similarity NPC474423
0.8974 High Similarity NPC475358
0.8974 High Similarity NPC473566
0.8957 High Similarity NPC148965
0.8957 High Similarity NPC146652
0.8947 High Similarity NPC469347
0.8947 High Similarity NPC476693
0.8947 High Similarity NPC469348
0.8938 High Similarity NPC477032
0.8938 High Similarity NPC477028
0.8938 High Similarity NPC124677
0.8938 High Similarity NPC470748
0.8929 High Similarity NPC477026
0.8929 High Similarity NPC84956
0.8929 High Similarity NPC224098
0.8929 High Similarity NPC475550
0.8929 High Similarity NPC232054
0.8929 High Similarity NPC470433
0.8929 High Similarity NPC475670
0.8929 High Similarity NPC70204
0.8929 High Similarity NPC309278
0.8929 High Similarity NPC102016
0.8929 High Similarity NPC73243
0.8929 High Similarity NPC475333
0.8929 High Similarity NPC244086
0.8929 High Similarity NPC306131
0.8929 High Similarity NPC95051
0.8929 High Similarity NPC300557
0.8929 High Similarity NPC208383
0.8929 High Similarity NPC171073
0.8929 High Similarity NPC477809
0.8929 High Similarity NPC249265
0.8929 High Similarity NPC22779
0.8929 High Similarity NPC477027
0.8929 High Similarity NPC150372
0.8929 High Similarity NPC46190
0.8929 High Similarity NPC218571
0.8929 High Similarity NPC248746
0.8929 High Similarity NPC194207
0.8929 High Similarity NPC6806
0.8898 High Similarity NPC475419
0.8898 High Similarity NPC474908
0.8898 High Similarity NPC173555
0.8898 High Similarity NPC475590
0.8898 High Similarity NPC120390
0.8898 High Similarity NPC314535
0.8879 High Similarity NPC20979
0.887 High Similarity NPC477810
0.885 High Similarity NPC269297
0.885 High Similarity NPC87998
0.885 High Similarity NPC224314
0.885 High Similarity NPC477811
0.885 High Similarity NPC222202
0.885 High Similarity NPC23808
0.8839 High Similarity NPC98696
0.8839 High Similarity NPC295980
0.8839 High Similarity NPC476538
0.8839 High Similarity NPC476539
0.8839 High Similarity NPC476540
0.8839 High Similarity NPC476541
0.8824 High Similarity NPC264336
0.8824 High Similarity NPC193893
0.8814 High Similarity NPC475629
0.8814 High Similarity NPC72260
0.8814 High Similarity NPC475556
0.8814 High Similarity NPC107607
0.8803 High Similarity NPC218093
0.8783 High Similarity NPC144068
0.8772 High Similarity NPC114188
0.8772 High Similarity NPC476547
0.8772 High Similarity NPC197231
0.8772 High Similarity NPC13193
0.8761 High Similarity NPC42482
0.8761 High Similarity NPC40440
0.875 High Similarity NPC226642
0.875 High Similarity NPC230507
0.875 High Similarity NPC470432
0.875 High Similarity NPC161676
0.875 High Similarity NPC113044
0.875 High Similarity NPC305423
0.875 High Similarity NPC14704
0.875 High Similarity NPC94272
0.875 High Similarity NPC283829
0.8739 High Similarity NPC475219
0.8739 High Similarity NPC231518
0.8729 High Similarity NPC469756
0.8729 High Similarity NPC32177
0.8729 High Similarity NPC292467
0.8729 High Similarity NPC55532
0.8729 High Similarity NPC291820
0.8729 High Similarity NPC30483
0.8729 High Similarity NPC81222
0.8729 High Similarity NPC470897
0.8729 High Similarity NPC236973
0.8718 High Similarity NPC203862
0.8707 High Similarity NPC167183
0.8707 High Similarity NPC32707
0.8696 High Similarity NPC32361
0.8696 High Similarity NPC210569
0.8696 High Similarity NPC19888
0.8696 High Similarity NPC244431
0.8696 High Similarity NPC31896
0.8696 High Similarity NPC263359
0.8684 High Similarity NPC141433
0.8661 High Similarity NPC309448
0.8661 High Similarity NPC473923
0.8661 High Similarity NPC473476
0.8661 High Similarity NPC181845
0.8655 High Similarity NPC135369
0.8655 High Similarity NPC475136
0.8655 High Similarity NPC474466
0.8644 High Similarity NPC476692
0.8644 High Similarity NPC476691
0.8632 High Similarity NPC207637
0.8632 High Similarity NPC212660
0.8621 High Similarity NPC79900
0.8609 High Similarity NPC65167
0.8596 High Similarity NPC250089
0.8596 High Similarity NPC14630
0.8596 High Similarity NPC157530
0.8596 High Similarity NPC302057
0.8595 High Similarity NPC256983
0.8584 High Similarity NPC190395
0.8583 High Similarity NPC40749
0.8571 High Similarity NPC29639
0.8571 High Similarity NPC44899
0.8571 High Similarity NPC304260
0.8571 High Similarity NPC5883
0.8571 High Similarity NPC329905
0.8559 High Similarity NPC471353
0.8559 High Similarity NPC157376
0.8559 High Similarity NPC158344
0.8559 High Similarity NPC473852
0.8559 High Similarity NPC27507
0.8559 High Similarity NPC87250
0.8559 High Similarity NPC77319
0.8559 High Similarity NPC196429
0.8559 High Similarity NPC309034
0.8559 High Similarity NPC34390
0.8559 High Similarity NPC474418
0.8559 High Similarity NPC142066
0.8559 High Similarity NPC243196
0.8559 High Similarity NPC471351
0.8559 High Similarity NPC93883
0.8559 High Similarity NPC471355
0.8559 High Similarity NPC84987
0.8559 High Similarity NPC471354
0.8559 High Similarity NPC244402
0.8559 High Similarity NPC99728
0.8559 High Similarity NPC50305
0.8534 High Similarity NPC308140
0.8522 High Similarity NPC170974
0.8522 High Similarity NPC103627
0.8522 High Similarity NPC191439
0.8509 High Similarity NPC38217
0.8509 High Similarity NPC49032
0.8509 High Similarity NPC125324
0.8509 High Similarity NPC51172
0.8509 High Similarity NPC220427
0.8509 High Similarity NPC472988
0.8496 Intermediate Similarity NPC242748
0.8496 Intermediate Similarity NPC474569
0.8487 Intermediate Similarity NPC83287

  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 NPC43842 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
0.8898 High Similarity NPD8335 Approved
0.8898 High Similarity NPD8378 Approved
0.8898 High Similarity NPD8380 Approved
0.8898 High Similarity NPD8379 Approved
0.8898 High Similarity NPD8296 Approved
0.8814 High Similarity NPD8294 Approved
0.8814 High Similarity NPD8377 Approved
0.8739 High Similarity NPD8033 Approved
0.8487 Intermediate Similarity NPD7328 Approved
0.8487 Intermediate Similarity NPD7327 Approved
0.8417 Intermediate Similarity NPD7516 Approved
0.8151 Intermediate Similarity NPD8133 Approved
0.813 Intermediate Similarity NPD7503 Approved
0.7874 Intermediate Similarity NPD7507 Approved
0.7829 Intermediate Similarity NPD7319 Approved
0.75 Intermediate Similarity NPD6412 Phase 2
0.7463 Intermediate Similarity NPD8450 Suspended
0.7422 Intermediate Similarity NPD8515 Approved
0.7422 Intermediate Similarity NPD8517 Approved
0.7422 Intermediate Similarity NPD8516 Approved
0.7388 Intermediate Similarity NPD8449 Approved
0.7368 Intermediate Similarity NPD8171 Discontinued
0.7348 Intermediate Similarity NPD7736 Approved
0.7295 Intermediate Similarity NPD6686 Approved
0.7287 Intermediate Similarity NPD8513 Phase 3
0.7273 Intermediate Similarity NPD8293 Discontinued
0.7236 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD8328 Phase 3
0.712 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD6370 Approved
0.7083 Intermediate Similarity NPD7625 Phase 1
0.7049 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD7078 Approved
0.6992 Remote Similarity NPD7492 Approved
0.6947 Remote Similarity NPD6059 Approved
0.6947 Remote Similarity NPD6054 Approved
0.694 Remote Similarity NPD6616 Approved
0.6917 Remote Similarity NPD7638 Approved
0.686 Remote Similarity NPD7639 Approved
0.686 Remote Similarity NPD7640 Approved
0.6797 Remote Similarity NPD6882 Approved
0.6797 Remote Similarity NPD8297 Approved
0.6767 Remote Similarity NPD6016 Approved
0.6767 Remote Similarity NPD6015 Approved
0.6718 Remote Similarity NPD7115 Discovery
0.6718 Remote Similarity NPD6009 Approved
0.6716 Remote Similarity NPD5988 Approved
0.6692 Remote Similarity NPD6319 Approved
0.6667 Remote Similarity NPD6067 Discontinued
0.6667 Remote Similarity NPD6051 Approved
0.6638 Remote Similarity NPD7524 Approved
0.6615 Remote Similarity NPD4632 Approved
0.6614 Remote Similarity NPD7320 Approved
0.6587 Remote Similarity NPD6008 Approved
0.6587 Remote Similarity NPD6675 Approved
0.6587 Remote Similarity NPD6402 Approved
0.6587 Remote Similarity NPD7128 Approved
0.6587 Remote Similarity NPD5739 Approved
0.6562 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6373 Approved
0.6562 Remote Similarity NPD6372 Approved
0.6538 Remote Similarity NPD6053 Discontinued
0.6522 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6504 Remote Similarity NPD4225 Approved
0.65 Remote Similarity NPD6399 Phase 3
0.6484 Remote Similarity NPD6899 Approved
0.6484 Remote Similarity NPD6881 Approved
0.6475 Remote Similarity NPD6033 Approved
0.6462 Remote Similarity NPD6650 Approved
0.6462 Remote Similarity NPD6649 Approved
0.6462 Remote Similarity NPD8130 Phase 1
0.6435 Remote Similarity NPD6695 Phase 3
0.6423 Remote Similarity NPD6083 Phase 2
0.6423 Remote Similarity NPD6084 Phase 2
0.6406 Remote Similarity NPD5697 Approved
0.6406 Remote Similarity NPD5701 Approved
0.6403 Remote Similarity NPD8074 Phase 3
0.64 Remote Similarity NPD5344 Discontinued
0.6385 Remote Similarity NPD7102 Approved
0.6385 Remote Similarity NPD6883 Approved
0.6385 Remote Similarity NPD7290 Approved
0.6385 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6371 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6357 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6356 Remote Similarity NPD7750 Discontinued
0.6356 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6349 Remote Similarity NPD7632 Discontinued
0.6336 Remote Similarity NPD6617 Approved
0.6336 Remote Similarity NPD6869 Approved
0.6336 Remote Similarity NPD6847 Approved
0.6316 Remote Similarity NPD7525 Registered
0.6316 Remote Similarity NPD6928 Phase 2
0.6308 Remote Similarity NPD6012 Approved
0.6308 Remote Similarity NPD6013 Approved
0.6308 Remote Similarity NPD6014 Approved
0.6304 Remote Similarity NPD7604 Phase 2
0.6281 Remote Similarity NPD7637 Suspended
0.6279 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6277 Remote Similarity NPD5983 Phase 2
0.627 Remote Similarity NPD4159 Approved
0.625 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6231 Remote Similarity NPD6011 Approved
0.6214 Remote Similarity NPD6336 Discontinued
0.6212 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6179 Remote Similarity NPD7748 Approved
0.6174 Remote Similarity NPD6930 Phase 2
0.6174 Remote Similarity NPD6931 Approved
0.6161 Remote Similarity NPD7339 Approved
0.6161 Remote Similarity NPD6942 Approved
0.616 Remote Similarity NPD4755 Approved
0.616 Remote Similarity NPD7902 Approved
0.6154 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5956 Approved
0.6148 Remote Similarity NPD8034 Phase 2
0.6148 Remote Similarity NPD8035 Phase 2
0.6136 Remote Similarity NPD4634 Approved
0.6129 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6129 Remote Similarity NPD5695 Phase 3
0.6111 Remote Similarity NPD5696 Approved
0.6108 Remote Similarity NPD7799 Discontinued
0.6102 Remote Similarity NPD4786 Approved
0.6102 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4202 Approved
0.6094 Remote Similarity NPD5211 Phase 2
0.6087 Remote Similarity NPD7645 Phase 2
0.6087 Remote Similarity NPD6929 Approved
0.6066 Remote Similarity NPD46 Approved
0.6066 Remote Similarity NPD6698 Approved
0.6066 Remote Similarity NPD7838 Discovery
0.6063 Remote Similarity NPD6648 Approved
0.6063 Remote Similarity NPD5286 Approved
0.6063 Remote Similarity NPD4700 Approved
0.6063 Remote Similarity NPD4696 Approved
0.6063 Remote Similarity NPD5285 Approved
0.6033 Remote Similarity NPD6903 Approved
0.6033 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6029 Remote Similarity NPD6274 Approved
0.6016 Remote Similarity NPD7087 Discontinued
0.6016 Remote Similarity NPD5693 Phase 1
0.6016 Remote Similarity NPD7515 Phase 2
0.6015 Remote Similarity NPD6371 Approved
0.6014 Remote Similarity NPD7100 Approved
0.6014 Remote Similarity NPD7101 Approved
0.6014 Remote Similarity NPD8336 Approved
0.6014 Remote Similarity NPD8337 Approved
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD6409 Approved
0.6 Remote Similarity NPD5141 Approved
0.6 Remote Similarity NPD7334 Approved
0.6 Remote Similarity NPD7146 Approved
0.6 Remote Similarity NPD6684 Approved
0.6 Remote Similarity NPD7521 Approved
0.5984 Remote Similarity NPD4753 Phase 2
0.5969 Remote Similarity NPD5224 Approved
0.5969 Remote Similarity NPD5225 Approved
0.5969 Remote Similarity NPD4633 Approved
0.5969 Remote Similarity NPD5226 Approved
0.5965 Remote Similarity NPD6933 Approved
0.5954 Remote Similarity NPD4768 Approved
0.5954 Remote Similarity NPD4767 Approved
0.595 Remote Similarity NPD4250 Approved
0.595 Remote Similarity NPD4251 Approved
0.5942 Remote Similarity NPD6335 Approved
0.5932 Remote Similarity NPD3667 Approved
0.5929 Remote Similarity NPD4784 Approved
0.5929 Remote Similarity NPD6909 Approved
0.5929 Remote Similarity NPD6908 Approved
0.5929 Remote Similarity NPD4785 Approved
0.5929 Remote Similarity NPD6921 Approved
0.5929 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5923 Remote Similarity NPD5174 Approved
0.5923 Remote Similarity NPD5175 Approved
0.592 Remote Similarity NPD7901 Clinical (unspecified phase)
0.592 Remote Similarity NPD7900 Approved
0.5917 Remote Similarity NPD6893 Approved
0.5917 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5917 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5913 Remote Similarity NPD6925 Approved
0.5913 Remote Similarity NPD6932 Approved
0.5913 Remote Similarity NPD5776 Phase 2
0.5897 Remote Similarity NPD7514 Phase 3
0.5893 Remote Similarity NPD4243 Approved
0.5891 Remote Similarity NPD5223 Approved
0.587 Remote Similarity NPD6317 Approved
0.5868 Remote Similarity NPD4249 Approved
0.5868 Remote Similarity NPD6098 Approved
0.5865 Remote Similarity NPD4730 Approved
0.5865 Remote Similarity NPD4729 Approved
0.5862 Remote Similarity NPD7145 Approved
0.5854 Remote Similarity NPD6080 Approved
0.5854 Remote Similarity NPD6673 Approved
0.5854 Remote Similarity NPD5328 Approved
0.5854 Remote Similarity NPD6904 Approved
0.585 Remote Similarity NPD8338 Approved
0.5833 Remote Similarity NPD3665 Phase 1
0.5833 Remote Similarity NPD8448 Approved
0.5833 Remote Similarity NPD3666 Approved
0.5833 Remote Similarity NPD3133 Approved
0.5827 Remote Similarity NPD6313 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