Structure

Physi-Chem Properties

Molecular Weight:  700.25
Volume:  664.917
LogP:  3.065
LogD:  1.113
LogS:  -4.395
# Rotatable Bonds:  12
TPSA:  190.56
# H-Bond Aceptor:  14
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  15

MedChem Properties

QED Drug-Likeness Score:  0.134
Synthetic Accessibility Score:  6.461
Fsp3:  0.758
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  2
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.196
MDCK Permeability:  0.0002996916009578854
Pgp-inhibitor:  1.0
Pgp-substrate:  0.046
Human Intestinal Absorption (HIA):  0.044
20% Bioavailability (F20%):  0.018
30% Bioavailability (F30%):  0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.099
Plasma Protein Binding (PPB):  70.53540802001953%
Volume Distribution (VD):  1.601
Pgp-substrate:  35.05341339111328%

ADMET: Metabolism

CYP1A2-inhibitor:  0.006
CYP1A2-substrate:  0.008
CYP2C19-inhibitor:  0.007
CYP2C19-substrate:  0.061
CYP2C9-inhibitor:  0.002
CYP2C9-substrate:  0.006
CYP2D6-inhibitor:  0.058
CYP2D6-substrate:  0.046
CYP3A4-inhibitor:  0.23
CYP3A4-substrate:  0.18

ADMET: Excretion

Clearance (CL):  2.841
Half-life (T1/2):  0.143

ADMET: Toxicity

hERG Blockers:  0.127
Human Hepatotoxicity (H-HT):  0.993
Drug-inuced Liver Injury (DILI):  0.953
AMES Toxicity:  0.042
Rat Oral Acute Toxicity:  0.654
Maximum Recommended Daily Dose:  0.799
Skin Sensitization:  0.359
Carcinogencity:  0.042
Eye Corrosion:  0.004
Eye Irritation:  0.016
Respiratory Toxicity:  0.971

Download Data

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

  Natural Product: NPC226608

Natural Product ID:  NPC226608
Common Name*:   XIGNWYLNWURWHK-GPEVJIPJSA-N
IUPAC Name:   n.a.
Synonyms:   Rel-Gemmacolide U
Standard InCHIKey:  XIGNWYLNWURWHK-GPEVJIPJSA-N
Standard InCHI:  InChI=1S/C33H45ClO14/c1-14(2)10-25(39)47-23-12-24(45-19(7)37)32(13-42-32)27-29(46-20(8)38)33(41)16(4)30(40)48-28(33)26(34)15(3)21(43-17(5)35)11-22(31(23,27)9)44-18(6)36/h14,16,21-24,26-29,41H,3,10-13H2,1-2,4-9H3/t16-,21+,22-,23-,24+,26-,27+,28-,29-,31-,32+,33-/m0/s1
SMILES:  CC(C)CC(=O)O[C@H]1C[C@H]([C@]2(CO2)[C@@H]2[C@@H]([C@@]3([C@@H](C)C(=O)O[C@H]3[C@H](C(=C)[C@@H](C[C@@H]([C@@]12C)OC(=O)C)OC(=O)C)Cl)O)OC(=O)C)OC(=O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2043335
PubChem CID:   66575024
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001283] Terpene lactones
          • [CHEMONTID:0001538] Diterpene lactones

*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
NPO15994 Dichotella gemmacea Species Ellisellidae Eukaryota n.a. n.a. n.a. PMID[21721519]
NPO15994 Dichotella gemmacea Species Ellisellidae Eukaryota n.a. South China Sea n.a. PMID[21721519]
NPO15994 Dichotella gemmacea Species Ellisellidae Eukaryota n.a. South China Sea n.a. PMID[22647719]
NPO15994 Dichotella gemmacea Species Ellisellidae Eukaryota n.a. n.a. n.a. PMID[23477504]
NPO15994 Dichotella gemmacea Species Ellisellidae 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 IC50 = 18000.0 nM PMID[564045]
NPT2351 Cell Line MG-63 Homo sapiens IC50 = 15100.0 nM PMID[564045]
NPT19 Organism Escherichia coli Escherichia coli IZ = 20.0 mm PMID[564045]
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 9.5 mm PMID[564045]
NPT3534 Organism Xanthomonas campestris Xanthomonas campestris IZ = 9.5 mm PMID[564045]

☑ 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 NPC226608 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 NPC88867
0.9906 High Similarity NPC470466
0.9905 High Similarity NPC89018
0.9714 High Similarity NPC170294
0.9619 High Similarity NPC140409
0.9619 High Similarity NPC156248
0.9619 High Similarity NPC11491
0.9429 High Similarity NPC128210
0.9123 High Similarity NPC303006
0.9083 High Similarity NPC470468
0.9035 High Similarity NPC310035
0.9035 High Similarity NPC188222
0.9035 High Similarity NPC282003
0.8991 High Similarity NPC470467
0.8857 High Similarity NPC98225
0.885 High Similarity NPC476714
0.8807 High Similarity NPC475191
0.8595 High Similarity NPC470185
0.8421 Intermediate Similarity NPC73314
0.8378 Intermediate Similarity NPC94377
0.8136 Intermediate Similarity NPC470186
0.812 Intermediate Similarity NPC296822
0.8108 Intermediate Similarity NPC283850
0.8087 Intermediate Similarity NPC473877
0.8034 Intermediate Similarity NPC474333
0.8018 Intermediate Similarity NPC61442
0.8018 Intermediate Similarity NPC99510
0.8017 Intermediate Similarity NPC477126
0.7982 Intermediate Similarity NPC42662
0.7895 Intermediate Similarity NPC473939
0.7895 Intermediate Similarity NPC473595
0.7881 Intermediate Similarity NPC329869
0.7857 Intermediate Similarity NPC72842
0.7845 Intermediate Similarity NPC194619
0.7818 Intermediate Similarity NPC152480
0.7807 Intermediate Similarity NPC475587
0.7807 Intermediate Similarity NPC475510
0.7769 Intermediate Similarity NPC475003
0.7768 Intermediate Similarity NPC183571
0.7759 Intermediate Similarity NPC473594
0.7759 Intermediate Similarity NPC473975
0.7759 Intermediate Similarity NPC474586
0.7759 Intermediate Similarity NPC473843
0.7742 Intermediate Similarity NPC470973
0.7727 Intermediate Similarity NPC474395
0.7699 Intermediate Similarity NPC69171
0.7699 Intermediate Similarity NPC474165
0.7679 Intermediate Similarity NPC308824
0.7672 Intermediate Similarity NPC475922
0.7667 Intermediate Similarity NPC476713
0.7667 Intermediate Similarity NPC476712
0.7636 Intermediate Similarity NPC473964
0.7607 Intermediate Similarity NPC115257
0.7607 Intermediate Similarity NPC161816
0.7607 Intermediate Similarity NPC281624
0.7593 Intermediate Similarity NPC122057
0.7589 Intermediate Similarity NPC477656
0.7586 Intermediate Similarity NPC37628
0.7583 Intermediate Similarity NPC476710
0.7583 Intermediate Similarity NPC476711
0.7568 Intermediate Similarity NPC136781
0.7568 Intermediate Similarity NPC473963
0.7544 Intermediate Similarity NPC156681
0.7542 Intermediate Similarity NPC157476
0.7522 Intermediate Similarity NPC475958
0.75 Intermediate Similarity NPC78966
0.75 Intermediate Similarity NPC284732
0.75 Intermediate Similarity NPC216636
0.748 Intermediate Similarity NPC317635
0.748 Intermediate Similarity NPC329008
0.7477 Intermediate Similarity NPC93245
0.7458 Intermediate Similarity NPC472214
0.7458 Intermediate Similarity NPC472215
0.7456 Intermediate Similarity NPC474709
0.7436 Intermediate Similarity NPC327286
0.7436 Intermediate Similarity NPC55972
0.7436 Intermediate Similarity NPC169888
0.7434 Intermediate Similarity NPC477655
0.7414 Intermediate Similarity NPC9303
0.7414 Intermediate Similarity NPC16313
0.7411 Intermediate Similarity NPC474921
0.7407 Intermediate Similarity NPC253618
0.7407 Intermediate Similarity NPC77001
0.7402 Intermediate Similarity NPC478207
0.7395 Intermediate Similarity NPC94650
0.7391 Intermediate Similarity NPC19239
0.7391 Intermediate Similarity NPC474166
0.7387 Intermediate Similarity NPC259042
0.7387 Intermediate Similarity NPC157686
0.7377 Intermediate Similarity NPC98249
0.7377 Intermediate Similarity NPC58662
0.7377 Intermediate Similarity NPC469684
0.7377 Intermediate Similarity NPC53396
0.7373 Intermediate Similarity NPC154906
0.7373 Intermediate Similarity NPC15218
0.735 Intermediate Similarity NPC72813
0.735 Intermediate Similarity NPC319438
0.735 Intermediate Similarity NPC324327
0.735 Intermediate Similarity NPC474421
0.735 Intermediate Similarity NPC326994
0.735 Intermediate Similarity NPC194620
0.7339 Intermediate Similarity NPC471378
0.7339 Intermediate Similarity NPC312471
0.7323 Intermediate Similarity NPC473635
0.7321 Intermediate Similarity NPC284518
0.7317 Intermediate Similarity NPC284707
0.7317 Intermediate Similarity NPC146280
0.7317 Intermediate Similarity NPC124676
0.7304 Intermediate Similarity NPC164551
0.7302 Intermediate Similarity NPC473802
0.7297 Intermediate Similarity NPC469596
0.7297 Intermediate Similarity NPC225474
0.7297 Intermediate Similarity NPC148000
0.7295 Intermediate Similarity NPC477509
0.7295 Intermediate Similarity NPC270478
0.7288 Intermediate Similarity NPC273155
0.7288 Intermediate Similarity NPC233379
0.7288 Intermediate Similarity NPC14862
0.7288 Intermediate Similarity NPC472439
0.7288 Intermediate Similarity NPC474664
0.7288 Intermediate Similarity NPC289702
0.7288 Intermediate Similarity NPC208461
0.7288 Intermediate Similarity NPC469916
0.7281 Intermediate Similarity NPC271295
0.7273 Intermediate Similarity NPC91251
0.7265 Intermediate Similarity NPC475802
0.7258 Intermediate Similarity NPC472667
0.7257 Intermediate Similarity NPC472998
0.725 Intermediate Similarity NPC474846
0.725 Intermediate Similarity NPC469656
0.725 Intermediate Similarity NPC469655
0.7244 Intermediate Similarity NPC473709
0.7244 Intermediate Similarity NPC473919
0.7241 Intermediate Similarity NPC4620
0.7236 Intermediate Similarity NPC478204
0.7236 Intermediate Similarity NPC473590
0.7236 Intermediate Similarity NPC10721
0.7236 Intermediate Similarity NPC470775
0.7236 Intermediate Similarity NPC176513
0.7232 Intermediate Similarity NPC56369
0.7227 Intermediate Similarity NPC16657
0.7227 Intermediate Similarity NPC204652
0.7227 Intermediate Similarity NPC322912
0.7222 Intermediate Similarity NPC162009
0.7222 Intermediate Similarity NPC257017
0.7217 Intermediate Similarity NPC111292
0.7217 Intermediate Similarity NPC242666
0.7203 Intermediate Similarity NPC67321
0.7203 Intermediate Similarity NPC166993
0.7203 Intermediate Similarity NPC187435
0.72 Intermediate Similarity NPC143755
0.72 Intermediate Similarity NPC142882
0.72 Intermediate Similarity NPC251226
0.719 Intermediate Similarity NPC317687
0.719 Intermediate Similarity NPC42658
0.719 Intermediate Similarity NPC269530
0.7188 Intermediate Similarity NPC471939
0.7182 Intermediate Similarity NPC153853
0.7182 Intermediate Similarity NPC475776
0.7179 Intermediate Similarity NPC477127
0.7179 Intermediate Similarity NPC475676
0.7179 Intermediate Similarity NPC146731
0.7179 Intermediate Similarity NPC220964
0.7177 Intermediate Similarity NPC478206
0.7177 Intermediate Similarity NPC478205
0.7177 Intermediate Similarity NPC108581
0.7168 Intermediate Similarity NPC39859
0.7168 Intermediate Similarity NPC76862
0.7168 Intermediate Similarity NPC158416
0.7168 Intermediate Similarity NPC472997
0.7168 Intermediate Similarity NPC470883
0.7168 Intermediate Similarity NPC256227
0.7168 Intermediate Similarity NPC472996
0.7167 Intermediate Similarity NPC475134
0.7167 Intermediate Similarity NPC475563
0.7165 Intermediate Similarity NPC67251
0.7165 Intermediate Similarity NPC472399
0.7155 Intermediate Similarity NPC472552
0.7154 Intermediate Similarity NPC234858
0.7154 Intermediate Similarity NPC154363
0.7154 Intermediate Similarity NPC471127
0.7143 Intermediate Similarity NPC4021
0.7143 Intermediate Similarity NPC153587
0.7143 Intermediate Similarity NPC151393
0.7143 Intermediate Similarity NPC231278
0.7143 Intermediate Similarity NPC310511
0.7143 Intermediate Similarity NPC52839
0.7143 Intermediate Similarity NPC112895
0.7143 Intermediate Similarity NPC102822
0.7143 Intermediate Similarity NPC181994
0.7143 Intermediate Similarity NPC66581
0.7143 Intermediate Similarity NPC24861
0.7143 Intermediate Similarity NPC159456
0.7143 Intermediate Similarity NPC477046
0.7143 Intermediate Similarity NPC218123
0.7132 Intermediate Similarity NPC470780
0.7132 Intermediate Similarity NPC471940
0.7131 Intermediate Similarity NPC94509
0.713 Intermediate Similarity NPC246347
0.713 Intermediate Similarity NPC235196

  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 NPC226608 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
0.7288 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.6917 Remote Similarity NPD5954 Clinical (unspecified phase)
0.678 Remote Similarity NPD5344 Discontinued
0.6752 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD6921 Approved
0.672 Remote Similarity NPD8133 Approved
0.6693 Remote Similarity NPD7115 Discovery
0.6639 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6579 Remote Similarity NPD46 Approved
0.6579 Remote Similarity NPD6698 Approved
0.6555 Remote Similarity NPD6648 Approved
0.65 Remote Similarity NPD1700 Approved
0.648 Remote Similarity NPD6371 Approved
0.6452 Remote Similarity NPD6686 Approved
0.6446 Remote Similarity NPD3653 Clinical (unspecified phase)
0.64 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6397 Remote Similarity NPD7319 Approved
0.6379 Remote Similarity NPD8034 Phase 2
0.6379 Remote Similarity NPD8035 Phase 2
0.6364 Remote Similarity NPD8513 Phase 3
0.6364 Remote Similarity NPD8516 Approved
0.6364 Remote Similarity NPD8517 Approved
0.6364 Remote Similarity NPD8515 Approved
0.6324 Remote Similarity NPD6033 Approved
0.6308 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6241 Remote Similarity NPD5983 Phase 2
0.6239 Remote Similarity NPD7983 Approved
0.6212 Remote Similarity NPD7516 Approved
0.6202 Remote Similarity NPD4632 Approved
0.6198 Remote Similarity NPD7638 Approved
0.6176 Remote Similarity NPD6336 Discontinued
0.6176 Remote Similarity NPD7507 Approved
0.6172 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6165 Remote Similarity NPD6319 Approved
0.616 Remote Similarity NPD6008 Approved
0.6154 Remote Similarity NPD7838 Discovery
0.6148 Remote Similarity NPD7639 Approved
0.6148 Remote Similarity NPD7640 Approved
0.6148 Remote Similarity NPD8328 Phase 3
0.614 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6136 Remote Similarity NPD7327 Approved
0.6136 Remote Similarity NPD7328 Approved
0.6131 Remote Similarity NPD8074 Phase 3
0.609 Remote Similarity NPD7100 Approved
0.605 Remote Similarity NPD6399 Phase 3
0.6015 Remote Similarity NPD6335 Approved
0.6014 Remote Similarity NPD8293 Discontinued
0.6 Remote Similarity NPD8296 Approved
0.6 Remote Similarity NPD8378 Approved
0.6 Remote Similarity NPD8379 Approved
0.6 Remote Similarity NPD8335 Approved
0.6 Remote Similarity NPD8033 Approved
0.6 Remote Similarity NPD5282 Discontinued
0.6 Remote Similarity NPD8380 Approved
0.6 Remote Similarity NPD8297 Approved
0.5985 Remote Similarity NPD7492 Approved
0.5984 Remote Similarity NPD7902 Approved
0.5971 Remote Similarity NPD7736 Approved
0.597 Remote Similarity NPD7101 Approved
0.595 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5942 Remote Similarity NPD6616 Approved
0.594 Remote Similarity NPD6009 Approved
0.5932 Remote Similarity NPD1695 Approved
0.5926 Remote Similarity NPD8377 Approved
0.5926 Remote Similarity NPD6054 Approved
0.5926 Remote Similarity NPD6059 Approved
0.5926 Remote Similarity NPD8294 Approved
0.5917 Remote Similarity NPD5778 Approved
0.5917 Remote Similarity NPD5779 Approved
0.5899 Remote Similarity NPD7078 Approved
0.5896 Remote Similarity NPD6313 Approved
0.5896 Remote Similarity NPD6314 Approved
0.5891 Remote Similarity NPD6373 Approved
0.5891 Remote Similarity NPD6372 Approved
0.5887 Remote Similarity NPD5956 Approved
0.5882 Remote Similarity NPD3168 Discontinued
0.5868 Remote Similarity NPD7748 Approved
0.5862 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5839 Remote Similarity NPD6370 Approved
0.5833 Remote Similarity NPD7637 Suspended
0.5833 Remote Similarity NPD6411 Approved
0.5802 Remote Similarity NPD6649 Approved
0.5802 Remote Similarity NPD6650 Approved
0.5794 Remote Similarity NPD7632 Discontinued
0.5781 Remote Similarity NPD6402 Approved
0.5781 Remote Similarity NPD6675 Approved
0.5781 Remote Similarity NPD7128 Approved
0.5781 Remote Similarity NPD5739 Approved
0.5772 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6016 Approved
0.5766 Remote Similarity NPD6015 Approved
0.5763 Remote Similarity NPD7524 Approved
0.5746 Remote Similarity NPD6868 Approved
0.5738 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5738 Remote Similarity NPD7900 Approved
0.5736 Remote Similarity NPD6412 Phase 2
0.5735 Remote Similarity NPD4522 Approved
0.5725 Remote Similarity NPD5988 Approved
0.5714 Remote Similarity NPD8273 Phase 1
0.5692 Remote Similarity NPD7320 Approved
0.5692 Remote Similarity NPD6899 Approved
0.5692 Remote Similarity NPD6881 Approved
0.5683 Remote Similarity NPD7604 Phase 2
0.5682 Remote Similarity NPD5215 Approved
0.5682 Remote Similarity NPD8130 Phase 1
0.568 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5667 Remote Similarity NPD6101 Approved
0.5667 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5652 Remote Similarity NPD7503 Approved
0.5639 Remote Similarity NPD6882 Approved
0.5639 Remote Similarity NPD6053 Discontinued
0.562 Remote Similarity NPD5785 Approved
0.5615 Remote Similarity NPD5697 Approved
0.5615 Remote Similarity NPD5701 Approved
0.5606 Remote Similarity NPD7102 Approved
0.5606 Remote Similarity NPD4634 Approved
0.5606 Remote Similarity NPD5169 Approved
0.5606 Remote Similarity NPD7290 Approved
0.5606 Remote Similarity NPD6883 Approved
0.5603 Remote Similarity NPD4752 Clinical (unspecified phase)
0.56 Remote Similarity NPD8384 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