Structure

Physi-Chem Properties

Molecular Weight:  1026.53
Volume:  1016.811
LogP:  5.397
LogD:  4.034
LogS:  -5.372
# Rotatable Bonds:  11
TPSA:  224.43
# H-Bond Aceptor:  17
# H-Bond Donor:  4
# Rings:  7
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.064
Synthetic Accessibility Score:  8.44
Fsp3:  0.868
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:  -4.943
MDCK Permeability:  0.00011387332051526755
Pgp-inhibitor:  0.999
Pgp-substrate:  0.999
Human Intestinal Absorption (HIA):  0.099
20% Bioavailability (F20%):  0.006
30% Bioavailability (F30%):  0.115

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.005
Plasma Protein Binding (PPB):  94.70709991455078%
Volume Distribution (VD):  0.399
Pgp-substrate:  2.7312417030334473%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.47
CYP2C19-inhibitor:  0.013
CYP2C19-substrate:  0.858
CYP2C9-inhibitor:  0.056
CYP2C9-substrate:  0.003
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.03
CYP3A4-inhibitor:  0.942
CYP3A4-substrate:  0.757

ADMET: Excretion

Clearance (CL):  8.42
Half-life (T1/2):  0.245

ADMET: Toxicity

hERG Blockers:  0.848
Human Hepatotoxicity (H-HT):  0.834
Drug-inuced Liver Injury (DILI):  0.709
AMES Toxicity:  0.929
Rat Oral Acute Toxicity:  0.494
Maximum Recommended Daily Dose:  0.989
Skin Sensitization:  0.978
Carcinogencity:  0.65
Eye Corrosion:  0.003
Eye Irritation:  0.009
Respiratory Toxicity:  0.938

Download Data

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

  Natural Product: NPC93688

Natural Product ID:  NPC93688
Common Name*:   Spirastrellolide A Methyl Ester
IUPAC Name:   n.a.
Synonyms:   Spirastrellolide A methyl ester
Standard InCHIKey:  MRMBEOJFXSSQEB-ZHAKCTPBSA-N
Standard InCHI:  InChI=1S/C53H83ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,19,22,31-44,46-49,55-57,59-60H,7,12-18,20-21,23-30H2,1-6H3/b10-8-,11-9+/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40+,41-,42+,43-,44+,46+,47-,48-,49-,51-,52+,53+/m0/s1
SMILES:  COC(=O)[C@@H](C/C=CC/C=C/C[C@@H]1O[C@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@H](O1)C[C@@H](O)C[C@H](O)C[C@H]1O[C@]4(O[C@H]([C@H]([C@H]([C@H](CC[C@H]5O[C@@](O2)(CC[C@@H]3C)C[C@@H](OC)[C@@H]5Cl)C)O)O)[C@@H](OC)CC4)C=C[C@@H]1C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2063008
PubChem CID:   24866564
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000147] Macrolides and analogues

*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
NPO33378 epipolasis sp. Species Axinellidae Eukaryota n.a. n.a. n.a. PMID[22663096]

☑ 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
NPT165 Cell Line HeLa Homo sapiens IC50 = 30.0 nM PMID[449770]

☑ 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 NPC93688 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 NPC109603
0.8716 High Similarity NPC470519
0.8716 High Similarity NPC231271
0.8584 High Similarity NPC126897
0.8584 High Similarity NPC297945
0.8407 Intermediate Similarity NPC313668
0.8407 Intermediate Similarity NPC315836
0.825 Intermediate Similarity NPC475298
0.7826 Intermediate Similarity NPC476738
0.7826 Intermediate Similarity NPC476740
0.7661 Intermediate Similarity NPC170880
0.7661 Intermediate Similarity NPC469812
0.7661 Intermediate Similarity NPC183353
0.7652 Intermediate Similarity NPC309398
0.7652 Intermediate Similarity NPC474581
0.7652 Intermediate Similarity NPC473816
0.7652 Intermediate Similarity NPC475367
0.7583 Intermediate Similarity NPC312498
0.7583 Intermediate Similarity NPC473849
0.7542 Intermediate Similarity NPC193765
0.7541 Intermediate Similarity NPC329869
0.7521 Intermediate Similarity NPC478038
0.7521 Intermediate Similarity NPC315070
0.7478 Intermediate Similarity NPC57586
0.7478 Intermediate Similarity NPC471637
0.7478 Intermediate Similarity NPC2313
0.7478 Intermediate Similarity NPC154132
0.7478 Intermediate Similarity NPC475655
0.7478 Intermediate Similarity NPC475157
0.7477 Intermediate Similarity NPC478037
0.7477 Intermediate Similarity NPC478036
0.7459 Intermediate Similarity NPC308858
0.7459 Intermediate Similarity NPC475537
0.7411 Intermediate Similarity NPC472198
0.7395 Intermediate Similarity NPC473807
0.7381 Intermediate Similarity NPC170084
0.7381 Intermediate Similarity NPC476204
0.735 Intermediate Similarity NPC4620
0.735 Intermediate Similarity NPC197736
0.7328 Intermediate Similarity NPC222951
0.7328 Intermediate Similarity NPC300655
0.7328 Intermediate Similarity NPC43589
0.7328 Intermediate Similarity NPC311178
0.7321 Intermediate Similarity NPC320089
0.7308 Intermediate Similarity NPC470476
0.7308 Intermediate Similarity NPC470475
0.7302 Intermediate Similarity NPC476127
0.7302 Intermediate Similarity NPC476150
0.7288 Intermediate Similarity NPC475676
0.7288 Intermediate Similarity NPC469869
0.7288 Intermediate Similarity NPC472748
0.7288 Intermediate Similarity NPC220964
0.7281 Intermediate Similarity NPC473605
0.7281 Intermediate Similarity NPC476066
0.7281 Intermediate Similarity NPC475164
0.7281 Intermediate Similarity NPC475540
0.7281 Intermediate Similarity NPC475525
0.7281 Intermediate Similarity NPC475375
0.7281 Intermediate Similarity NPC475241
0.7281 Intermediate Similarity NPC473765
0.7281 Intermediate Similarity NPC475593
0.7273 Intermediate Similarity NPC233223
0.7273 Intermediate Similarity NPC196874
0.7273 Intermediate Similarity NPC475177
0.7273 Intermediate Similarity NPC322904
0.7273 Intermediate Similarity NPC475444
0.7273 Intermediate Similarity NPC324933
0.7273 Intermediate Similarity NPC319719
0.7273 Intermediate Similarity NPC183816
0.7273 Intermediate Similarity NPC473679
0.7265 Intermediate Similarity NPC473596
0.7257 Intermediate Similarity NPC256368
0.725 Intermediate Similarity NPC169888
0.725 Intermediate Similarity NPC327286
0.725 Intermediate Similarity NPC55972
0.7232 Intermediate Similarity NPC472199
0.7231 Intermediate Similarity NPC470780
0.7227 Intermediate Similarity NPC472749
0.7227 Intermediate Similarity NPC472751
0.7222 Intermediate Similarity NPC207738
0.7218 Intermediate Similarity NPC225791
0.7217 Intermediate Similarity NPC475332
0.7217 Intermediate Similarity NPC266842
0.7209 Intermediate Similarity NPC470477
0.7203 Intermediate Similarity NPC472750
0.7203 Intermediate Similarity NPC472747
0.7197 Intermediate Similarity NPC264566
0.7197 Intermediate Similarity NPC134914
0.7197 Intermediate Similarity NPC172374
0.7197 Intermediate Similarity NPC329993
0.7197 Intermediate Similarity NPC476074
0.7197 Intermediate Similarity NPC478065
0.7197 Intermediate Similarity NPC478064
0.7197 Intermediate Similarity NPC475377
0.7197 Intermediate Similarity NPC475167
0.7197 Intermediate Similarity NPC262796
0.7197 Intermediate Similarity NPC45346
0.7197 Intermediate Similarity NPC301639
0.7197 Intermediate Similarity NPC173435
0.719 Intermediate Similarity NPC15218
0.7176 Intermediate Similarity NPC472270
0.7176 Intermediate Similarity NPC220838
0.7176 Intermediate Similarity NPC23020
0.7176 Intermediate Similarity NPC112492
0.7176 Intermediate Similarity NPC472268
0.7176 Intermediate Similarity NPC472269
0.7176 Intermediate Similarity NPC45606
0.7167 Intermediate Similarity NPC324327
0.7167 Intermediate Similarity NPC474421
0.7167 Intermediate Similarity NPC72813
0.7167 Intermediate Similarity NPC326994
0.7167 Intermediate Similarity NPC194620
0.7165 Intermediate Similarity NPC37860
0.7165 Intermediate Similarity NPC267694
0.7165 Intermediate Similarity NPC473130
0.7165 Intermediate Similarity NPC110385
0.7165 Intermediate Similarity NPC144644
0.7165 Intermediate Similarity NPC142151
0.7165 Intermediate Similarity NPC153673
0.7155 Intermediate Similarity NPC83895
0.7155 Intermediate Similarity NPC255592
0.7155 Intermediate Similarity NPC187761
0.7155 Intermediate Similarity NPC261377
0.7155 Intermediate Similarity NPC308567
0.7154 Intermediate Similarity NPC470218
0.7143 Intermediate Similarity NPC71391
0.7143 Intermediate Similarity NPC232237
0.7143 Intermediate Similarity NPC30279
0.7143 Intermediate Similarity NPC471548
0.7143 Intermediate Similarity NPC105800
0.7143 Intermediate Similarity NPC46823
0.7143 Intermediate Similarity NPC476776
0.7143 Intermediate Similarity NPC470185
0.7143 Intermediate Similarity NPC312650
0.7143 Intermediate Similarity NPC192765
0.7143 Intermediate Similarity NPC478153
0.7143 Intermediate Similarity NPC178264
0.7143 Intermediate Similarity NPC277212
0.7143 Intermediate Similarity NPC473918
0.7143 Intermediate Similarity NPC478152
0.7143 Intermediate Similarity NPC478150
0.7132 Intermediate Similarity NPC303006
0.7132 Intermediate Similarity NPC281148
0.7132 Intermediate Similarity NPC235405
0.7132 Intermediate Similarity NPC30735
0.713 Intermediate Similarity NPC54731
0.7121 Intermediate Similarity NPC470912
0.7121 Intermediate Similarity NPC47995
0.7121 Intermediate Similarity NPC265841
0.712 Intermediate Similarity NPC75287
0.712 Intermediate Similarity NPC476992
0.712 Intermediate Similarity NPC288205
0.712 Intermediate Similarity NPC26626
0.712 Intermediate Similarity NPC305267
0.712 Intermediate Similarity NPC51465
0.7119 Intermediate Similarity NPC472754
0.7119 Intermediate Similarity NPC313569
0.7111 Intermediate Similarity NPC279915
0.7111 Intermediate Similarity NPC110700
0.7109 Intermediate Similarity NPC475182
0.7109 Intermediate Similarity NPC275225
0.7109 Intermediate Similarity NPC51099
0.7109 Intermediate Similarity NPC293031
0.7109 Intermediate Similarity NPC68767
0.7107 Intermediate Similarity NPC14862
0.7107 Intermediate Similarity NPC475275
0.7107 Intermediate Similarity NPC474664
0.7107 Intermediate Similarity NPC473771
0.7107 Intermediate Similarity NPC233379
0.7105 Intermediate Similarity NPC477348
0.7105 Intermediate Similarity NPC238264
0.7105 Intermediate Similarity NPC477345
0.7099 Intermediate Similarity NPC470516
0.709 Intermediate Similarity NPC478151
0.709 Intermediate Similarity NPC476779
0.7087 Intermediate Similarity NPC122971
0.7083 Intermediate Similarity NPC9303
0.7083 Intermediate Similarity NPC16313
0.708 Intermediate Similarity NPC472197
0.7077 Intermediate Similarity NPC318135
0.7077 Intermediate Similarity NPC130229
0.7069 Intermediate Similarity NPC120299
0.7069 Intermediate Similarity NPC40812
0.7068 Intermediate Similarity NPC476774
0.7068 Intermediate Similarity NPC271610
0.7068 Intermediate Similarity NPC476780
0.7068 Intermediate Similarity NPC477197
0.7068 Intermediate Similarity NPC476775
0.7068 Intermediate Similarity NPC25998
0.7068 Intermediate Similarity NPC478155
0.7063 Intermediate Similarity NPC191827
0.7063 Intermediate Similarity NPC475119
0.7063 Intermediate Similarity NPC286457
0.7063 Intermediate Similarity NPC473452
0.7063 Intermediate Similarity NPC470876
0.7063 Intermediate Similarity NPC473824
0.7063 Intermediate Similarity NPC85154
0.7063 Intermediate Similarity NPC8524
0.7063 Intermediate Similarity NPC473405
0.7063 Intermediate Similarity NPC69811

  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 NPC93688 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
0.8584 High Similarity NPD8413 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD8517 Approved
0.7661 Intermediate Similarity NPD8516 Approved
0.7661 Intermediate Similarity NPD8513 Phase 3
0.7661 Intermediate Similarity NPD8515 Approved
0.6991 Remote Similarity NPD6698 Approved
0.6991 Remote Similarity NPD46 Approved
0.6967 Remote Similarity NPD6686 Approved
0.693 Remote Similarity NPD7983 Approved
0.6885 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6864 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6842 Remote Similarity NPD8074 Phase 3
0.6825 Remote Similarity NPD8133 Approved
0.6742 Remote Similarity NPD8328 Phase 3
0.6716 Remote Similarity NPD8448 Approved
0.6691 Remote Similarity NPD8390 Approved
0.6691 Remote Similarity NPD8392 Approved
0.6691 Remote Similarity NPD8391 Approved
0.669 Remote Similarity NPD8384 Approved
0.6667 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6642 Remote Similarity NPD8451 Approved
0.6617 Remote Similarity NPD7830 Approved
0.6617 Remote Similarity NPD7829 Approved
0.6591 Remote Similarity NPD8444 Approved
0.6555 Remote Similarity NPD7839 Suspended
0.6552 Remote Similarity NPD7838 Discovery
0.6444 Remote Similarity NPD8341 Approved
0.6444 Remote Similarity NPD8299 Approved
0.6444 Remote Similarity NPD8340 Approved
0.6444 Remote Similarity NPD8342 Approved
0.6417 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6408 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6391 Remote Similarity NPD8294 Approved
0.6391 Remote Similarity NPD8377 Approved
0.6377 Remote Similarity NPD7319 Approved
0.6343 Remote Similarity NPD8033 Approved
0.6343 Remote Similarity NPD8296 Approved
0.6343 Remote Similarity NPD8380 Approved
0.6343 Remote Similarity NPD8335 Approved
0.6343 Remote Similarity NPD8379 Approved
0.6343 Remote Similarity NPD8378 Approved
0.6331 Remote Similarity NPD5956 Approved
0.6304 Remote Similarity NPD6033 Approved
0.6303 Remote Similarity NPD5778 Approved
0.6303 Remote Similarity NPD5779 Approved
0.6299 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7507 Approved
0.6268 Remote Similarity NPD8415 Approved
0.625 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6224 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8266 Approved
0.6222 Remote Similarity NPD8269 Approved
0.6222 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6222 Remote Similarity NPD7503 Approved
0.6222 Remote Similarity NPD8268 Approved
0.6222 Remote Similarity NPD8267 Approved
0.622 Remote Similarity NPD6412 Phase 2
0.6202 Remote Similarity NPD6371 Approved
0.6187 Remote Similarity NPD7736 Approved
0.6186 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6101 Approved
0.6176 Remote Similarity NPD8080 Discontinued
0.6165 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6165 Remote Similarity NPD7115 Discovery
0.6131 Remote Similarity NPD7642 Approved
0.6116 Remote Similarity NPD5282 Discontinued
0.6087 Remote Similarity NPD7492 Approved
0.6083 Remote Similarity NPD6411 Approved
0.6048 Remote Similarity NPD4225 Approved
0.6045 Remote Similarity NPD6009 Approved
0.6043 Remote Similarity NPD8273 Phase 1
0.6043 Remote Similarity NPD6616 Approved
0.6029 Remote Similarity NPD6054 Approved
0.6017 Remote Similarity NPD4250 Approved
0.6017 Remote Similarity NPD4251 Approved
0.6 Remote Similarity NPD7327 Approved
0.6 Remote Similarity NPD8293 Discontinued
0.6 Remote Similarity NPD7328 Approved
0.6 Remote Similarity NPD7078 Approved
0.5985 Remote Similarity NPD6053 Discontinued
0.5985 Remote Similarity NPD5983 Phase 2
0.5956 Remote Similarity NPD7516 Approved
0.5948 Remote Similarity NPD7154 Phase 3
0.5942 Remote Similarity NPD6370 Approved
0.594 Remote Similarity NPD4632 Approved
0.5935 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5932 Remote Similarity NPD4249 Approved
0.5929 Remote Similarity NPD6336 Discontinued
0.5912 Remote Similarity NPD6059 Approved
0.5912 Remote Similarity NPD6319 Approved
0.5877 Remote Similarity NPD7329 Approved
0.587 Remote Similarity NPD6921 Approved
0.587 Remote Similarity NPD6015 Approved
0.587 Remote Similarity NPD6016 Approved
0.5868 Remote Similarity NPD5785 Approved
0.5862 Remote Similarity NPD4269 Approved
0.5862 Remote Similarity NPD4270 Approved
0.5839 Remote Similarity NPD4522 Approved
0.5839 Remote Similarity NPD7100 Approved
0.5827 Remote Similarity NPD5344 Discontinued
0.5827 Remote Similarity NPD5988 Approved
0.5826 Remote Similarity NPD5790 Clinical (unspecified phase)
0.582 Remote Similarity NPD7637 Suspended
0.5798 Remote Similarity NPD5786 Approved
0.5794 Remote Similarity NPD7638 Approved
0.5789 Remote Similarity NPD1719 Phase 1
0.5776 Remote Similarity NPD5369 Approved
0.5769 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6335 Approved
0.5766 Remote Similarity NPD7641 Discontinued
0.5758 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5748 Remote Similarity NPD7640 Approved
0.5748 Remote Similarity NPD7639 Approved
0.5746 Remote Similarity NPD6882 Approved
0.5746 Remote Similarity NPD8297 Approved
0.5726 Remote Similarity NPD6435 Approved
0.5725 Remote Similarity NPD7101 Approved
0.5724 Remote Similarity NPD7260 Phase 2
0.5714 Remote Similarity NPD5363 Approved
0.5714 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5692 Remote Similarity NPD8170 Clinical (unspecified phase)
0.569 Remote Similarity NPD4252 Approved
0.569 Remote Similarity NPD4822 Approved
0.569 Remote Similarity NPD4819 Approved
0.569 Remote Similarity NPD4820 Approved
0.569 Remote Similarity NPD4821 Approved
0.5678 Remote Similarity NPD5362 Discontinued
0.5652 Remote Similarity NPD6314 Approved
0.5652 Remote Similarity NPD4268 Approved
0.5652 Remote Similarity NPD4271 Approved
0.5652 Remote Similarity NPD6313 Approved
0.563 Remote Similarity NPD6400 Clinical (unspecified phase)
0.562 Remote Similarity NPD6868 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