Structure

Physi-Chem Properties

Molecular Weight:  638.48
Volume:  687.887
LogP:  8.131
LogD:  4.732
LogS:  -5.106
# Rotatable Bonds:  25
TPSA:  132.75
# H-Bond Aceptor:  8
# H-Bond Donor:  5
# Rings:  3
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.07
Synthetic Accessibility Score:  4.855
Fsp3:  0.892
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:  -5.328
MDCK Permeability:  9.125457836489659e-06
Pgp-inhibitor:  0.03
Pgp-substrate:  0.938
Human Intestinal Absorption (HIA):  0.015
20% Bioavailability (F20%):  1.0
30% Bioavailability (F30%):  0.847

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.004
Plasma Protein Binding (PPB):  95.87467193603516%
Volume Distribution (VD):  1.009
Pgp-substrate:  3.9975948333740234%

ADMET: Metabolism

CYP1A2-inhibitor:  0.015
CYP1A2-substrate:  0.493
CYP2C19-inhibitor:  0.046
CYP2C19-substrate:  0.052
CYP2C9-inhibitor:  0.069
CYP2C9-substrate:  0.963
CYP2D6-inhibitor:  0.007
CYP2D6-substrate:  0.097
CYP3A4-inhibitor:  0.081
CYP3A4-substrate:  0.019

ADMET: Excretion

Clearance (CL):  3.675
Half-life (T1/2):  0.126

ADMET: Toxicity

hERG Blockers:  0.456
Human Hepatotoxicity (H-HT):  0.225
Drug-inuced Liver Injury (DILI):  0.099
AMES Toxicity:  0.021
Rat Oral Acute Toxicity:  0.162
Maximum Recommended Daily Dose:  0.344
Skin Sensitization:  0.961
Carcinogencity:  0.043
Eye Corrosion:  0.003
Eye Irritation:  0.013
Respiratory Toxicity:  0.567

Download Data

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

  Natural Product: NPC25703

Natural Product ID:  NPC25703
Common Name*:   Bullatetrocin
IUPAC Name:   (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,8R,9S)-1,8,9-trihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Synonyms:   Bullatetrocin
Standard InCHIKey:  FXUFAUVCSYAYLC-MKQHPUIBSA-N
Standard InCHI:  InChI=1S/C37H66O8/c1-3-29(38)30(39)19-15-12-13-17-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)20-16-11-9-7-5-4-6-8-10-14-18-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31+,32-,33+,34+,35+,36+/m0/s1
SMILES:  CC[C@@H]([C@@H](CCCCCC[C@@H]([C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O)O2)O1)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL451834
PubChem CID:   10746683
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0001334] Fatty alcohols
          • [CHEMONTID:0002518] Annonaceous acetogenins

*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
NPO7697 Asimina triloba Species Annonaceae Eukaryota seeds n.a. n.a. PMID[11087592]
NPO7697 Asimina triloba Species Annonaceae Eukaryota seeds n.a. n.a. PMID[15730242]
NPO7697 Asimina triloba Species Annonaceae Eukaryota n.a. bark n.a. PMID[1593281]
NPO7697 Asimina triloba Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[30028612]
NPO7697 Asimina triloba Species Annonaceae Eukaryota seeds n.a. n.a. PMID[8676130]
NPO7697 Asimina triloba Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[8946743]
NPO7697 Asimina triloba Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7697 Asimina triloba Species Annonaceae 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
NPT306 Cell Line PC-3 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504487]
NPT376 Cell Line A498 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504487]
NPT139 Cell Line HT-29 Homo sapiens ED50 = 3.32 10'-5 ug/ml PMID[504487]
NPT83 Cell Line MCF7 Homo sapiens ED50 = 4.97 10'-1 ug/ml PMID[504487]
NPT81 Cell Line A549 Homo sapiens ED50 = 3.52 10'-1 ug/ml PMID[504487]
NPT783 Cell Line MIA PaCa-2 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504487]
NPT306 Cell Line PC-3 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504488]
NPT783 Cell Line MIA PaCa-2 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504488]
NPT81 Cell Line A549 Homo sapiens ED50 = 3.5 10'-1 ug/ml PMID[504488]
NPT83 Cell Line MCF7 Homo sapiens ED50 = 5.0 10'-1 ug/ml PMID[504488]
NPT139 Cell Line HT-29 Homo sapiens ED50 = 3.3 10'-1 ug/ml PMID[504488]
NPT376 Cell Line A498 Homo sapiens ED50 > 1.0 ug ml-1 PMID[504488]
NPT176 Organism Artemia salina Artemia salina LC50 = 3.1 10'-1ppm PMID[504487]
NPT140 Organism Artemia Artemia LC50 = 0.31 ug.mL-1 PMID[504488]

☑ 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 NPC25703 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 NPC473840
1.0 High Similarity NPC219652
1.0 High Similarity NPC282815
0.9877 High Similarity NPC476583
0.9877 High Similarity NPC258068
0.9877 High Similarity NPC20533
0.9875 High Similarity NPC77871
0.9875 High Similarity NPC475268
0.9875 High Similarity NPC473671
0.9875 High Similarity NPC235809
0.9875 High Similarity NPC202055
0.9875 High Similarity NPC25764
0.9875 High Similarity NPC39279
0.9875 High Similarity NPC319036
0.9875 High Similarity NPC9678
0.9875 High Similarity NPC292809
0.9875 High Similarity NPC39167
0.9875 High Similarity NPC470400
0.9875 High Similarity NPC473156
0.9756 High Similarity NPC473905
0.9756 High Similarity NPC320458
0.9753 High Similarity NPC241360
0.9753 High Similarity NPC132940
0.9753 High Similarity NPC293136
0.9639 High Similarity NPC91067
0.9639 High Similarity NPC20621
0.9639 High Similarity NPC318963
0.9639 High Similarity NPC42598
0.9639 High Similarity NPC40066
0.9639 High Similarity NPC473504
0.9639 High Similarity NPC93794
0.9639 High Similarity NPC81778
0.9634 High Similarity NPC159750
0.9634 High Similarity NPC470401
0.9634 High Similarity NPC473649
0.9634 High Similarity NPC473995
0.9634 High Similarity NPC154097
0.963 High Similarity NPC329615
0.963 High Similarity NPC329838
0.9524 High Similarity NPC239517
0.9518 High Similarity NPC172821
0.9518 High Similarity NPC81045
0.9518 High Similarity NPC242364
0.9518 High Similarity NPC287164
0.9518 High Similarity NPC171135
0.9518 High Similarity NPC61257
0.9518 High Similarity NPC320569
0.9518 High Similarity NPC261952
0.9518 High Similarity NPC169511
0.9518 High Similarity NPC133730
0.9518 High Similarity NPC39754
0.9518 High Similarity NPC100454
0.9518 High Similarity NPC151403
0.9518 High Similarity NPC274446
0.9518 High Similarity NPC191929
0.9518 High Similarity NPC234077
0.9506 High Similarity NPC156804
0.95 High Similarity NPC11332
0.95 High Similarity NPC65930
0.95 High Similarity NPC94875
0.95 High Similarity NPC473712
0.95 High Similarity NPC73310
0.95 High Similarity NPC131002
0.95 High Similarity NPC475159
0.95 High Similarity NPC329829
0.95 High Similarity NPC180363
0.95 High Similarity NPC473780
0.95 High Similarity NPC145914
0.95 High Similarity NPC473529
0.939 High Similarity NPC477018
0.939 High Similarity NPC100921
0.939 High Similarity NPC477013
0.939 High Similarity NPC477014
0.939 High Similarity NPC120398
0.939 High Similarity NPC471567
0.939 High Similarity NPC322529
0.9383 High Similarity NPC144415
0.9383 High Similarity NPC253801
0.9286 High Similarity NPC280621
0.9286 High Similarity NPC20339
0.9286 High Similarity NPC233551
0.9286 High Similarity NPC40376
0.9286 High Similarity NPC48338
0.9286 High Similarity NPC89001
0.9286 High Similarity NPC21208
0.9277 High Similarity NPC134865
0.9277 High Similarity NPC114694
0.9277 High Similarity NPC309211
0.9277 High Similarity NPC171174
0.9277 High Similarity NPC142117
0.9277 High Similarity NPC477010
0.9277 High Similarity NPC62118
0.9277 High Similarity NPC475581
0.9277 High Similarity NPC107717
0.9277 High Similarity NPC231096
0.9277 High Similarity NPC232555
0.9277 High Similarity NPC477015
0.9277 High Similarity NPC103523
0.9277 High Similarity NPC240695
0.9268 High Similarity NPC163093
0.9176 High Similarity NPC477011
0.9176 High Similarity NPC477017
0.9176 High Similarity NPC477016
0.9167 High Similarity NPC477012
0.9167 High Similarity NPC178215
0.9157 High Similarity NPC66346
0.9157 High Similarity NPC231009
0.9157 High Similarity NPC286338
0.9157 High Similarity NPC473651
0.9157 High Similarity NPC223871
0.9157 High Similarity NPC473478
0.9157 High Similarity NPC473669
0.9157 High Similarity NPC107986
0.9157 High Similarity NPC110710
0.9157 High Similarity NPC103284
0.9157 High Similarity NPC82795
0.9157 High Similarity NPC1083
0.9157 High Similarity NPC132496
0.9157 High Similarity NPC283085
0.908 High Similarity NPC473520
0.907 High Similarity NPC473904
0.9048 High Similarity NPC69082
0.9048 High Similarity NPC210218
0.9048 High Similarity NPC473687
0.9048 High Similarity NPC204686
0.9048 High Similarity NPC219498
0.9048 High Similarity NPC279267
0.9048 High Similarity NPC134885
0.9048 High Similarity NPC134807
0.9048 High Similarity NPC308412
0.8953 High Similarity NPC139418
0.8953 High Similarity NPC14901
0.8953 High Similarity NPC130359
0.8953 High Similarity NPC280612
0.8824 High Similarity NPC112685
0.8824 High Similarity NPC47937
0.8706 High Similarity NPC182383
0.8652 High Similarity NPC11456
0.8652 High Similarity NPC475173
0.8652 High Similarity NPC473561
0.8652 High Similarity NPC473663
0.8652 High Similarity NPC473723
0.8539 High Similarity NPC473707
0.8043 Intermediate Similarity NPC179746
0.8043 Intermediate Similarity NPC81419
0.8025 Intermediate Similarity NPC84038
0.8022 Intermediate Similarity NPC474761
0.8022 Intermediate Similarity NPC476004
0.7935 Intermediate Similarity NPC208886
0.7935 Intermediate Similarity NPC12172
0.7935 Intermediate Similarity NPC30515
0.7927 Intermediate Similarity NPC474705
0.7912 Intermediate Similarity NPC295312
0.7872 Intermediate Similarity NPC36954
0.7865 Intermediate Similarity NPC21469
0.7849 Intermediate Similarity NPC476300
0.7826 Intermediate Similarity NPC473619
0.7826 Intermediate Similarity NPC473448
0.7826 Intermediate Similarity NPC478004
0.7826 Intermediate Similarity NPC478003
0.7826 Intermediate Similarity NPC158388
0.7826 Intermediate Similarity NPC51004
0.7812 Intermediate Similarity NPC187268
0.7778 Intermediate Similarity NPC469483
0.7778 Intermediate Similarity NPC164393
0.7765 Intermediate Similarity NPC475711
0.7755 Intermediate Similarity NPC86077
0.7753 Intermediate Similarity NPC288471
0.7742 Intermediate Similarity NPC184463
0.7742 Intermediate Similarity NPC473321
0.7717 Intermediate Similarity NPC92974
0.7717 Intermediate Similarity NPC473564
0.7717 Intermediate Similarity NPC474032
0.7717 Intermediate Similarity NPC307411
0.7701 Intermediate Similarity NPC470147
0.7701 Intermediate Similarity NPC133226
0.7701 Intermediate Similarity NPC47653
0.7692 Intermediate Similarity NPC248602
0.7692 Intermediate Similarity NPC160138
0.7667 Intermediate Similarity NPC137033
0.766 Intermediate Similarity NPC295204
0.766 Intermediate Similarity NPC475912
0.766 Intermediate Similarity NPC288240
0.766 Intermediate Similarity NPC273579
0.766 Intermediate Similarity NPC162205
0.7654 Intermediate Similarity NPC218477
0.764 Intermediate Similarity NPC475947
0.764 Intermediate Similarity NPC11620
0.7629 Intermediate Similarity NPC473326
0.7629 Intermediate Similarity NPC161855
0.7609 Intermediate Similarity NPC177629
0.7609 Intermediate Similarity NPC227379
0.7609 Intermediate Similarity NPC153805
0.7609 Intermediate Similarity NPC202672
0.7609 Intermediate Similarity NPC474471
0.7609 Intermediate Similarity NPC58219
0.7604 Intermediate Similarity NPC476315
0.7604 Intermediate Similarity NPC279621
0.7586 Intermediate Similarity NPC470149
0.7586 Intermediate Similarity NPC180725

  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 NPC25703 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
0.7826 Intermediate Similarity NPD46 Approved
0.7826 Intermediate Similarity NPD6698 Approved
0.7451 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD7838 Discovery
0.7212 Intermediate Similarity NPD6686 Approved
0.7188 Intermediate Similarity NPD7983 Approved
0.6931 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6759 Remote Similarity NPD6371 Approved
0.6747 Remote Similarity NPD3197 Phase 1
0.6737 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6697 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6598 Remote Similarity NPD4251 Approved
0.6598 Remote Similarity NPD4250 Approved
0.6566 Remote Similarity NPD5785 Approved
0.6526 Remote Similarity NPD7154 Phase 3
0.6526 Remote Similarity NPD5362 Discontinued
0.6495 Remote Similarity NPD4249 Approved
0.6471 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6442 Remote Similarity NPD4225 Approved
0.6442 Remote Similarity NPD7638 Approved
0.6421 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6413 Remote Similarity NPD4756 Discovery
0.6392 Remote Similarity NPD5363 Approved
0.6392 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6381 Remote Similarity NPD7640 Approved
0.6381 Remote Similarity NPD7639 Approved
0.6322 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6321 Remote Similarity NPD5344 Discontinued
0.63 Remote Similarity NPD1695 Approved
0.625 Remote Similarity NPD7507 Approved
0.625 Remote Similarity NPD7839 Suspended
0.6216 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6211 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6196 Remote Similarity NPD8039 Approved
0.6195 Remote Similarity NPD6053 Discontinued
0.619 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6186 Remote Similarity NPD8513 Phase 3
0.6186 Remote Similarity NPD8515 Approved
0.6186 Remote Similarity NPD8516 Approved
0.6186 Remote Similarity NPD8517 Approved
0.6186 Remote Similarity NPD6110 Phase 1
0.617 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6146 Remote Similarity NPD4790 Discontinued
0.6122 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6117 Remote Similarity NPD5779 Approved
0.6117 Remote Similarity NPD5778 Approved
0.6098 Remote Similarity NPD7319 Approved
0.6092 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6083 Remote Similarity NPD7829 Approved
0.6083 Remote Similarity NPD7830 Approved
0.6082 Remote Similarity NPD4270 Approved
0.6082 Remote Similarity NPD5209 Approved
0.6082 Remote Similarity NPD6435 Approved
0.6082 Remote Similarity NPD4269 Approved
0.6061 Remote Similarity NPD1694 Approved
0.6049 Remote Similarity NPD4266 Approved
0.6049 Remote Similarity NPD3194 Approved
0.6049 Remote Similarity NPD3728 Approved
0.6049 Remote Similarity NPD3195 Phase 2
0.6049 Remote Similarity NPD3730 Approved
0.6049 Remote Similarity NPD3196 Approved
0.6042 Remote Similarity NPD4252 Approved
0.602 Remote Similarity NPD5332 Approved
0.602 Remote Similarity NPD5331 Approved
0.6018 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6 Remote Similarity NPD5786 Approved
0.6 Remote Similarity NPD4268 Approved
0.6 Remote Similarity NPD4271 Approved
0.5983 Remote Similarity NPD7115 Discovery
0.5979 Remote Similarity NPD5369 Approved
0.5966 Remote Similarity NPD8294 Approved
0.5966 Remote Similarity NPD8377 Approved
0.5952 Remote Similarity NPD6109 Phase 1
0.5935 Remote Similarity NPD8074 Phase 3
0.5932 Remote Similarity NPD7327 Approved
0.5932 Remote Similarity NPD7328 Approved
0.5926 Remote Similarity NPD3172 Approved
0.5926 Remote Similarity NPD6648 Approved
0.5917 Remote Similarity NPD8335 Approved
0.5917 Remote Similarity NPD8378 Approved
0.5917 Remote Similarity NPD8380 Approved
0.5917 Remote Similarity NPD8379 Approved
0.5917 Remote Similarity NPD8033 Approved
0.5917 Remote Similarity NPD8296 Approved
0.5905 Remote Similarity NPD5282 Discontinued
0.5893 Remote Similarity NPD6412 Phase 2
0.5891 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7516 Approved
0.5876 Remote Similarity NPD5368 Approved
0.5876 Remote Similarity NPD4821 Approved
0.5876 Remote Similarity NPD4820 Approved
0.5876 Remote Similarity NPD4819 Approved
0.5876 Remote Similarity NPD4822 Approved
0.5875 Remote Similarity NPD6927 Phase 3
0.5862 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5843 Remote Similarity NPD3704 Approved
0.5826 Remote Similarity NPD7116 Clinical (unspecified phase)
0.582 Remote Similarity NPD7642 Approved
0.5818 Remote Similarity NPD7632 Discontinued
0.5798 Remote Similarity NPD7641 Discontinued
0.5785 Remote Similarity NPD8444 Approved
0.5776 Remote Similarity NPD8297 Approved
0.5755 Remote Similarity NPD7748 Approved
0.5752 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5739 Remote Similarity NPD6421 Discontinued
0.5726 Remote Similarity NPD4632 Approved
0.5726 Remote Similarity NPD8133 Approved
0.5726 Remote Similarity NPD8273 Phase 1
0.5714 Remote Similarity NPD7637 Suspended
0.5714 Remote Similarity NPD7500 Approved
0.5702 Remote Similarity NPD6319 Approved
0.568 Remote Similarity NPD7078 Approved
0.5679 Remote Similarity NPD29 Approved
0.5679 Remote Similarity NPD28 Approved
0.5673 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5370 Suspended
0.5673 Remote Similarity NPD6101 Approved
0.5667 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5667 Remote Similarity NPD7331 Phase 2
0.5656 Remote Similarity NPD7503 Approved
0.5648 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5645 Remote Similarity NPD7492 Approved
0.5635 Remote Similarity NPD7736 Approved
0.5625 Remote Similarity NPD7260 Phase 2
0.5625 Remote Similarity NPD6647 Phase 2
0.5618 Remote Similarity NPD7909 Approved
0.56 Remote Similarity NPD6616 Approved
0.56 Remote Similarity NPD8451 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