Structure

Physi-Chem Properties

Molecular Weight:  1120.6
Volume:  1106.046
LogP:  5.12
LogD:  3.823
LogS:  -4.387
# Rotatable Bonds:  18
TPSA:  320.65
# H-Bond Aceptor:  23
# H-Bond Donor:  7
# Rings:  5
# Heavy Atoms:  23

MedChem Properties

QED Drug-Likeness Score:  0.054
Synthetic Accessibility Score:  7.842
Fsp3:  0.891
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:  -5.309
MDCK Permeability:  0.00026730549870990217
Pgp-inhibitor:  1.0
Pgp-substrate:  0.999
Human Intestinal Absorption (HIA):  0.615
20% Bioavailability (F20%):  0.0
30% Bioavailability (F30%):  0.71

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.006
Plasma Protein Binding (PPB):  89.3501205444336%
Volume Distribution (VD):  0.893
Pgp-substrate:  8.948530197143555%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.119
CYP2C19-inhibitor:  0.017
CYP2C19-substrate:  0.066
CYP2C9-inhibitor:  0.15
CYP2C9-substrate:  0.005
CYP2D6-inhibitor:  0.028
CYP2D6-substrate:  0.007
CYP3A4-inhibitor:  0.884
CYP3A4-substrate:  0.068

ADMET: Excretion

Clearance (CL):  1.4
Half-life (T1/2):  0.485

ADMET: Toxicity

hERG Blockers:  0.957
Human Hepatotoxicity (H-HT):  0.91
Drug-inuced Liver Injury (DILI):  0.798
AMES Toxicity:  0.077
Rat Oral Acute Toxicity:  0.047
Maximum Recommended Daily Dose:  0.001
Skin Sensitization:  0.5
Carcinogencity:  0.045
Eye Corrosion:  0.003
Eye Irritation:  0.007
Respiratory Toxicity:  0.144

Download Data

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

  Natural Product: NPC475593

Natural Product ID:  NPC475593
Common Name*:   Orizabin Xvii
IUPAC Name:   n.a.
Synonyms:   Orizabin XVII
Standard InCHIKey:  PNWQCJJOKSFWGV-CCOFHNDOSA-N
Standard InCHI:  InChI=1S/C55H92O23/c1-11-14-20-23-34-24-21-18-16-15-17-19-22-25-36(57)73-47-44(76-52-42(63)41(62)43(32(9)69-52)74-49(64)27(4)12-2)33(10)70-55(48(47)75-50(65)28(5)13-3)78-46-40(61)38(59)35(26-67-51(66)29(6)30(7)56)72-54(46)77-45-39(60)37(58)31(8)68-53(45)71-34/h12,28-35,37-48,52-56,58-63H,11,13-26H2,1-10H3/b27-12+/t28-,29-,30-,31+,32+,33-,34-,35+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1
SMILES:  CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)COC(=O)C(C)C(C)O)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL508877
PubChem CID:   10942166
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003918] Saccharolipids

*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
NPO19009 Ipomoea orizabensis Species Convolvulaceae Eukaryota Roots Mexican n.a. PMID[10479311]
NPO19009 Ipomoea orizabensis Species Convolvulaceae Eukaryota crude resin Mexican n.a. PMID[16562846]
NPO19009 Ipomoea orizabensis Species Convolvulaceae 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
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1.5 ug.mL-1 PMID[493010]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 8.0 ug.mL-1 PMID[493009]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[493009]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4.0 ug.mL-1 PMID[493009]

☑ 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 NPC475593 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 NPC473765
1.0 High Similarity NPC475540
1.0 High Similarity NPC473605
1.0 High Similarity NPC475375
1.0 High Similarity NPC476066
1.0 High Similarity NPC475241
1.0 High Similarity NPC475164
1.0 High Similarity NPC475525
0.9775 High Similarity NPC477345
0.9775 High Similarity NPC477348
0.9775 High Similarity NPC238264
0.9551 High Similarity NPC477349
0.9341 High Similarity NPC163409
0.9341 High Similarity NPC44682
0.8427 Intermediate Similarity NPC475667
0.8427 Intermediate Similarity NPC477347
0.8427 Intermediate Similarity NPC269318
0.8427 Intermediate Similarity NPC297768
0.8427 Intermediate Similarity NPC475327
0.8427 Intermediate Similarity NPC238056
0.8427 Intermediate Similarity NPC173328
0.8427 Intermediate Similarity NPC186992
0.8427 Intermediate Similarity NPC475270
0.8427 Intermediate Similarity NPC476087
0.8352 Intermediate Similarity NPC288471
0.8242 Intermediate Similarity NPC472352
0.8242 Intermediate Similarity NPC477332
0.8242 Intermediate Similarity NPC60849
0.8202 Intermediate Similarity NPC146992
0.8202 Intermediate Similarity NPC294748
0.8202 Intermediate Similarity NPC158302
0.8202 Intermediate Similarity NPC22742
0.8202 Intermediate Similarity NPC477346
0.8202 Intermediate Similarity NPC85759
0.8202 Intermediate Similarity NPC477344
0.8125 Intermediate Similarity NPC110072
0.8058 Intermediate Similarity NPC476738
0.8058 Intermediate Similarity NPC476740
0.8022 Intermediate Similarity NPC184915
0.8022 Intermediate Similarity NPC477331
0.8022 Intermediate Similarity NPC143421
0.8022 Intermediate Similarity NPC224953
0.8022 Intermediate Similarity NPC472200
0.8022 Intermediate Similarity NPC169345
0.8022 Intermediate Similarity NPC183888
0.8022 Intermediate Similarity NPC477318
0.8022 Intermediate Similarity NPC44782
0.8022 Intermediate Similarity NPC472201
0.8022 Intermediate Similarity NPC472205
0.8022 Intermediate Similarity NPC472204
0.8022 Intermediate Similarity NPC477319
0.8022 Intermediate Similarity NPC89843
0.8022 Intermediate Similarity NPC259294
0.8022 Intermediate Similarity NPC477317
0.8022 Intermediate Similarity NPC115013
0.8022 Intermediate Similarity NPC27289
0.8022 Intermediate Similarity NPC126685
0.8022 Intermediate Similarity NPC472203
0.8022 Intermediate Similarity NPC119583
0.8022 Intermediate Similarity NPC472202
0.8022 Intermediate Similarity NPC307400
0.8022 Intermediate Similarity NPC290012
0.8022 Intermediate Similarity NPC123204
0.802 Intermediate Similarity NPC57586
0.802 Intermediate Similarity NPC471637
0.802 Intermediate Similarity NPC475157
0.802 Intermediate Similarity NPC2313
0.802 Intermediate Similarity NPC154132
0.802 Intermediate Similarity NPC475655
0.7917 Intermediate Similarity NPC285588
0.7912 Intermediate Similarity NPC267592
0.7905 Intermediate Similarity NPC193765
0.7865 Intermediate Similarity NPC477350
0.7864 Intermediate Similarity NPC309398
0.7864 Intermediate Similarity NPC474581
0.7864 Intermediate Similarity NPC473816
0.7864 Intermediate Similarity NPC475367
0.7857 Intermediate Similarity NPC320089
0.7778 Intermediate Similarity NPC216883
0.7778 Intermediate Similarity NPC476782
0.7778 Intermediate Similarity NPC159698
0.7778 Intermediate Similarity NPC476781
0.7778 Intermediate Similarity NPC476783
0.7768 Intermediate Similarity NPC476150
0.7768 Intermediate Similarity NPC476127
0.7714 Intermediate Similarity NPC315070
0.77 Intermediate Similarity NPC469543
0.7692 Intermediate Similarity NPC197736
0.7692 Intermediate Similarity NPC477325
0.7692 Intermediate Similarity NPC281563
0.7692 Intermediate Similarity NPC477320
0.7692 Intermediate Similarity NPC477329
0.7692 Intermediate Similarity NPC477323
0.7692 Intermediate Similarity NPC113745
0.7692 Intermediate Similarity NPC477326
0.7692 Intermediate Similarity NPC477330
0.7692 Intermediate Similarity NPC109887
0.7692 Intermediate Similarity NPC146380
0.7692 Intermediate Similarity NPC475425
0.7692 Intermediate Similarity NPC477328
0.7677 Intermediate Similarity NPC472195
0.7677 Intermediate Similarity NPC238090
0.7677 Intermediate Similarity NPC472196
0.7672 Intermediate Similarity NPC470516
0.7658 Intermediate Similarity NPC474483
0.7624 Intermediate Similarity NPC143446
0.7607 Intermediate Similarity NPC472269
0.7607 Intermediate Similarity NPC472270
0.7607 Intermediate Similarity NPC112492
0.7607 Intermediate Similarity NPC23020
0.7607 Intermediate Similarity NPC472268
0.76 Intermediate Similarity NPC472198
0.7576 Intermediate Similarity NPC472199
0.757 Intermediate Similarity NPC392
0.757 Intermediate Similarity NPC177524
0.757 Intermediate Similarity NPC219900
0.7544 Intermediate Similarity NPC476204
0.7544 Intermediate Similarity NPC170084
0.7528 Intermediate Similarity NPC169085
0.7528 Intermediate Similarity NPC225748
0.7528 Intermediate Similarity NPC9763
0.7528 Intermediate Similarity NPC39266
0.7528 Intermediate Similarity NPC206823
0.7528 Intermediate Similarity NPC163812
0.7526 Intermediate Similarity NPC118077
0.7526 Intermediate Similarity NPC475186
0.75 Intermediate Similarity NPC470124
0.75 Intermediate Similarity NPC313668
0.75 Intermediate Similarity NPC315836
0.75 Intermediate Similarity NPC476611
0.7479 Intermediate Similarity NPC311178
0.7479 Intermediate Similarity NPC300655
0.7479 Intermediate Similarity NPC43589
0.7479 Intermediate Similarity NPC222951
0.7475 Intermediate Similarity NPC473311
0.7474 Intermediate Similarity NPC156089
0.7474 Intermediate Similarity NPC473500
0.7474 Intermediate Similarity NPC38295
0.7474 Intermediate Similarity NPC470313
0.7453 Intermediate Similarity NPC231271
0.7453 Intermediate Similarity NPC470519
0.7451 Intermediate Similarity NPC306041
0.7436 Intermediate Similarity NPC297950
0.7434 Intermediate Similarity NPC475309
0.7426 Intermediate Similarity NPC294293
0.7417 Intermediate Similarity NPC322904
0.7417 Intermediate Similarity NPC196874
0.7417 Intermediate Similarity NPC183816
0.7417 Intermediate Similarity NPC476776
0.7417 Intermediate Similarity NPC473679
0.7417 Intermediate Similarity NPC319719
0.7417 Intermediate Similarity NPC475177
0.7417 Intermediate Similarity NPC475444
0.7417 Intermediate Similarity NPC233223
0.7417 Intermediate Similarity NPC324933
0.7407 Intermediate Similarity NPC473807
0.74 Intermediate Similarity NPC472197
0.7395 Intermediate Similarity NPC265841
0.7395 Intermediate Similarity NPC47995
0.7391 Intermediate Similarity NPC183353
0.7391 Intermediate Similarity NPC469812
0.7364 Intermediate Similarity NPC126897
0.7364 Intermediate Similarity NPC297945
0.7355 Intermediate Similarity NPC476779
0.7347 Intermediate Similarity NPC475037
0.734 Intermediate Similarity NPC127295
0.734 Intermediate Similarity NPC163362
0.7333 Intermediate Similarity NPC476780
0.7333 Intermediate Similarity NPC476775
0.7333 Intermediate Similarity NPC271610
0.7333 Intermediate Similarity NPC476774
0.7311 Intermediate Similarity NPC220838
0.7311 Intermediate Similarity NPC45606
0.7308 Intermediate Similarity NPC40182
0.7308 Intermediate Similarity NPC83895
0.7308 Intermediate Similarity NPC261377
0.7308 Intermediate Similarity NPC198422
0.7308 Intermediate Similarity NPC308567
0.7308 Intermediate Similarity NPC187761
0.7308 Intermediate Similarity NPC255592
0.7308 Intermediate Similarity NPC472015
0.7304 Intermediate Similarity NPC281840
0.7303 Intermediate Similarity NPC53760
0.7303 Intermediate Similarity NPC52268
0.73 Intermediate Similarity NPC303451
0.73 Intermediate Similarity NPC470573
0.73 Intermediate Similarity NPC270908
0.73 Intermediate Similarity NPC216826
0.73 Intermediate Similarity NPC120021
0.73 Intermediate Similarity NPC231710
0.73 Intermediate Similarity NPC65665
0.73 Intermediate Similarity NPC6414
0.7297 Intermediate Similarity NPC312498
0.7297 Intermediate Similarity NPC473849
0.7295 Intermediate Similarity NPC476778
0.7295 Intermediate Similarity NPC476777
0.729 Intermediate Similarity NPC469869
0.7282 Intermediate Similarity NPC54731
0.7281 Intermediate Similarity NPC93688
0.7281 Intermediate Similarity NPC470515

  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 NPC475593 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
0.757 Intermediate Similarity NPD6686 Approved
0.7391 Intermediate Similarity NPD8517 Approved
0.7391 Intermediate Similarity NPD8515 Approved
0.7391 Intermediate Similarity NPD8516 Approved
0.7364 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD46 Approved
0.73 Intermediate Similarity NPD6698 Approved
0.7241 Intermediate Similarity NPD8513 Phase 3
0.7143 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD8133 Approved
0.7053 Intermediate Similarity NPD7329 Approved
0.6975 Remote Similarity NPD7830 Approved
0.6975 Remote Similarity NPD7829 Approved
0.6833 Remote Similarity NPD8328 Phase 3
0.6731 Remote Similarity NPD7983 Approved
0.6694 Remote Similarity NPD7319 Approved
0.6635 Remote Similarity NPD7838 Discovery
0.6585 Remote Similarity NPD7507 Approved
0.6583 Remote Similarity NPD8377 Approved
0.6583 Remote Similarity NPD8294 Approved
0.6549 Remote Similarity NPD6412 Phase 2
0.6549 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6532 Remote Similarity NPD8448 Approved
0.6529 Remote Similarity NPD8335 Approved
0.6529 Remote Similarity NPD8378 Approved
0.6529 Remote Similarity NPD8444 Approved
0.6529 Remote Similarity NPD8380 Approved
0.6529 Remote Similarity NPD8379 Approved
0.6529 Remote Similarity NPD8296 Approved
0.6508 Remote Similarity NPD8390 Approved
0.6508 Remote Similarity NPD8392 Approved
0.6508 Remote Similarity NPD8391 Approved
0.6452 Remote Similarity NPD8451 Approved
0.6423 Remote Similarity NPD7642 Approved
0.64 Remote Similarity NPD8074 Phase 3
0.6393 Remote Similarity NPD8033 Approved
0.6333 Remote Similarity NPD8295 Clinical (unspecified phase)
0.633 Remote Similarity NPD7839 Suspended
0.6293 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6292 Remote Similarity NPD6123 Approved
0.6281 Remote Similarity NPD7328 Approved
0.6281 Remote Similarity NPD7327 Approved
0.626 Remote Similarity NPD7503 Approved
0.625 Remote Similarity NPD3181 Approved
0.624 Remote Similarity NPD8299 Approved
0.624 Remote Similarity NPD8342 Approved
0.624 Remote Similarity NPD8341 Approved
0.624 Remote Similarity NPD8340 Approved
0.6239 Remote Similarity NPD6371 Approved
0.623 Remote Similarity NPD7516 Approved
0.6195 Remote Similarity NPD8139 Approved
0.6195 Remote Similarity NPD8085 Approved
0.6195 Remote Similarity NPD8086 Approved
0.6195 Remote Similarity NPD8084 Approved
0.6195 Remote Similarity NPD8082 Approved
0.6195 Remote Similarity NPD8138 Approved
0.6195 Remote Similarity NPD8083 Approved
0.6174 Remote Similarity NPD8393 Approved
0.6148 Remote Similarity NPD7641 Discontinued
0.614 Remote Similarity NPD8275 Approved
0.614 Remote Similarity NPD8276 Approved
0.6094 Remote Similarity NPD7736 Approved
0.609 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6087 Remote Similarity NPD8081 Approved
0.608 Remote Similarity NPD8080 Discontinued
0.6066 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6064 Remote Similarity NPD898 Approved
0.6064 Remote Similarity NPD896 Approved
0.6064 Remote Similarity NPD897 Approved
0.6 Remote Similarity NPD8266 Approved
0.6 Remote Similarity NPD8267 Approved
0.6 Remote Similarity NPD8268 Approved
0.6 Remote Similarity NPD8269 Approved
0.5983 Remote Similarity NPD8307 Discontinued
0.5983 Remote Similarity NPD8140 Approved
0.5948 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5935 Remote Similarity NPD7115 Discovery
0.5932 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5929 Remote Similarity NPD4225 Approved
0.5909 Remote Similarity NPD5778 Approved
0.5909 Remote Similarity NPD5779 Approved
0.5896 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5891 Remote Similarity NPD8293 Discontinued
0.5882 Remote Similarity NPD8305 Approved
0.5882 Remote Similarity NPD8306 Approved
0.5873 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5846 Remote Similarity NPD8336 Approved
0.5846 Remote Similarity NPD8337 Approved
0.5833 Remote Similarity NPD8087 Discontinued
0.5827 Remote Similarity NPD6370 Approved
0.5826 Remote Similarity NPD5344 Discontinued
0.5821 Remote Similarity NPD8415 Approved
0.5789 Remote Similarity NPD7638 Approved
0.578 Remote Similarity NPD6101 Approved
0.578 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5776 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5776 Remote Similarity NPD7140 Approved
0.5776 Remote Similarity NPD7139 Approved
0.5755 Remote Similarity NPD6400 Clinical (unspecified phase)
0.575 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5739 Remote Similarity NPD7639 Approved
0.5739 Remote Similarity NPD7640 Approved
0.5738 Remote Similarity NPD6053 Discontinued
0.5736 Remote Similarity NPD7492 Approved
0.5727 Remote Similarity NPD5785 Approved
0.5692 Remote Similarity NPD8273 Phase 1
0.5692 Remote Similarity NPD6616 Approved
0.568 Remote Similarity NPD7500 Approved
0.5676 Remote Similarity NPD6411 Approved
0.5669 Remote Similarity NPD8346 Approved
0.5669 Remote Similarity NPD8345 Approved
0.5669 Remote Similarity NPD6319 Approved
0.5669 Remote Similarity NPD6054 Approved
0.5669 Remote Similarity NPD8347 Approved
0.5664 Remote Similarity NPD1698 Clinical (unspecified phase)
0.566 Remote Similarity NPD3670 Clinical (unspecified phase)
0.566 Remote Similarity NPD3669 Approved
0.5655 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5649 Remote Similarity NPD7078 Approved
0.5618 Remote Similarity NPD3730 Approved
0.5618 Remote Similarity NPD7346 Approved
0.5618 Remote Similarity NPD3728 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