Structure

Physi-Chem Properties

Molecular Weight:  877.5
Volume:  882.419
LogP:  3.765
LogD:  2.95
LogS:  -3.357
# Rotatable Bonds:  36
TPSA:  241.14
# H-Bond Aceptor:  18
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  18

MedChem Properties

QED Drug-Likeness Score:  0.044
Synthetic Accessibility Score:  5.343
Fsp3:  0.884
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:  -5.204
MDCK Permeability:  3.369174737599678e-05
Pgp-inhibitor:  0.987
Pgp-substrate:  0.992
Human Intestinal Absorption (HIA):  0.15
20% Bioavailability (F20%):  0.683
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.005
Plasma Protein Binding (PPB):  85.27999114990234%
Volume Distribution (VD):  1.09
Pgp-substrate:  5.688555717468262%

ADMET: Metabolism

CYP1A2-inhibitor:  0.002
CYP1A2-substrate:  0.024
CYP2C19-inhibitor:  0.017
CYP2C19-substrate:  0.052
CYP2C9-inhibitor:  0.078
CYP2C9-substrate:  0.005
CYP2D6-inhibitor:  0.839
CYP2D6-substrate:  0.017
CYP3A4-inhibitor:  0.468
CYP3A4-substrate:  0.161

ADMET: Excretion

Clearance (CL):  2.106
Half-life (T1/2):  0.858

ADMET: Toxicity

hERG Blockers:  0.334
Human Hepatotoxicity (H-HT):  0.921
Drug-inuced Liver Injury (DILI):  0.953
AMES Toxicity:  0.388
Rat Oral Acute Toxicity:  0.004
Maximum Recommended Daily Dose:  0.004
Skin Sensitization:  0.915
Carcinogencity:  0.073
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.003

Download Data

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

  Natural Product: NPC470283

Natural Product ID:  NPC470283
Common Name*:   [(2R,3S,4R,5R,6R)-5-Acetamido-3,4-Dihydroxy-6-[1-(18-Hydroxy-9-Methyloctadecoxy)-3-[(2R,3R,4S,5R)-3,4,5-Triacetyloxyoxan-2-Yl]Oxypropan-2-Yl]Oxyoxan-2-Yl]Methyl Acetate
IUPAC Name:   [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate
Synonyms:  
Standard InCHIKey:  FFMBEIKXUPAZKE-BWHPGOSISA-N
Standard InCHI:  InChI=1S/C43H75NO17/c1-28(20-16-12-8-7-10-14-18-22-45)21-17-13-9-11-15-19-23-53-24-34(60-42-37(44-29(2)46)39(52)38(51)35(61-42)26-54-30(3)47)25-55-43-41(59-33(6)50)40(58-32(5)49)36(27-56-43)57-31(4)48/h28,34-43,45,51-52H,7-27H2,1-6H3,(H,44,46)/t28?,34?,35-,36-,37-,38-,39-,40+,41-,42-,43-/m1/s1
SMILES:  CC(CCCCCCCCCO)CCCCCCCCOCC(COC1C(C(C(CO1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C)O)O)NC(=O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1945932
PubChem CID:   57392604
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0003305] Aminosaccharides
            • [CHEMONTID:0002276] N-acyl-alpha-hexosamines

*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
NPO31443 Trikentrion laeve Species Raspailiidae Eukaryota n.a. n.a. n.a. DOI[10.1016/0040-4039(94)85027-5]
NPO3231 Myrmekioderma dendyi Species Heteroxyidae Eukaryota n.a. n.a. n.a. PMID[22309916]
NPO31443 Trikentrion laeve Species Raspailiidae Eukaryota n.a. n.a. n.a. PMID[22309916]

☑ 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 = 7300.0 nM PMID[480222]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 9700.0 nM PMID[480222]

☑ 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 NPC470283 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
0.9425 High Similarity NPC470284
0.8696 High Similarity NPC208537
0.8696 High Similarity NPC270005
0.8539 High Similarity NPC476523
0.8462 Intermediate Similarity NPC470282
0.8068 Intermediate Similarity NPC316807
0.8 Intermediate Similarity NPC42320
0.8 Intermediate Similarity NPC188453
0.7692 Intermediate Similarity NPC475918
0.7426 Intermediate Similarity NPC189629
0.7404 Intermediate Similarity NPC227622
0.7404 Intermediate Similarity NPC477198
0.7379 Intermediate Similarity NPC255175
0.7379 Intermediate Similarity NPC206711
0.7379 Intermediate Similarity NPC225978
0.7379 Intermediate Similarity NPC271207
0.7356 Intermediate Similarity NPC327486
0.7356 Intermediate Similarity NPC327753
0.7356 Intermediate Similarity NPC223174
0.7312 Intermediate Similarity NPC471420
0.7292 Intermediate Similarity NPC83839
0.7245 Intermediate Similarity NPC292345
0.713 Intermediate Similarity NPC137453
0.713 Intermediate Similarity NPC59589
0.7126 Intermediate Similarity NPC477754
0.7126 Intermediate Similarity NPC477758
0.7126 Intermediate Similarity NPC477760
0.7126 Intermediate Similarity NPC477759
0.7126 Intermediate Similarity NPC477761
0.7097 Intermediate Similarity NPC150557
0.7073 Intermediate Similarity NPC280941
0.7073 Intermediate Similarity NPC235772
0.7049 Intermediate Similarity NPC119794
0.7049 Intermediate Similarity NPC73829
0.7041 Intermediate Similarity NPC477728
0.703 Intermediate Similarity NPC61894
0.703 Intermediate Similarity NPC475603
0.7021 Intermediate Similarity NPC318258
0.7011 Intermediate Similarity NPC477752
0.7011 Intermediate Similarity NPC477764
0.7011 Intermediate Similarity NPC477756
0.7011 Intermediate Similarity NPC477751
0.7 Intermediate Similarity NPC477729
0.6992 Remote Similarity NPC477072
0.6983 Remote Similarity NPC305261
0.6972 Remote Similarity NPC317534
0.6967 Remote Similarity NPC475472
0.6935 Remote Similarity NPC75318
0.6905 Remote Similarity NPC200788
0.6905 Remote Similarity NPC243680
0.6897 Remote Similarity NPC471760
0.6897 Remote Similarity NPC471761
0.6897 Remote Similarity NPC190418
0.688 Remote Similarity NPC145899
0.6875 Remote Similarity NPC29501
0.6869 Remote Similarity NPC306838
0.6855 Remote Similarity NPC76999
0.6854 Remote Similarity NPC67099
0.6848 Remote Similarity NPC86064
0.6837 Remote Similarity NPC125253
0.6837 Remote Similarity NPC227051
0.6837 Remote Similarity NPC253975
0.6837 Remote Similarity NPC192025
0.6827 Remote Similarity NPC330590
0.6797 Remote Similarity NPC82931
0.6797 Remote Similarity NPC172365
0.6797 Remote Similarity NPC210729
0.6742 Remote Similarity NPC195165
0.6739 Remote Similarity NPC43219
0.6735 Remote Similarity NPC95478
0.6735 Remote Similarity NPC320936
0.6735 Remote Similarity NPC145748
0.6735 Remote Similarity NPC155670
0.6729 Remote Similarity NPC471628
0.6729 Remote Similarity NPC56298
0.6723 Remote Similarity NPC469943
0.6703 Remote Similarity NPC53760
0.6703 Remote Similarity NPC52268
0.6703 Remote Similarity NPC477200
0.6701 Remote Similarity NPC271772
0.6701 Remote Similarity NPC36927
0.6699 Remote Similarity NPC328646
0.6692 Remote Similarity NPC475152
0.6692 Remote Similarity NPC475584
0.6692 Remote Similarity NPC475394
0.6667 Remote Similarity NPC146992
0.6667 Remote Similarity NPC22742
0.6667 Remote Similarity NPC85759
0.6667 Remote Similarity NPC477346
0.6667 Remote Similarity NPC477344
0.6667 Remote Similarity NPC294748
0.6667 Remote Similarity NPC158302
0.6641 Remote Similarity NPC475892
0.6633 Remote Similarity NPC477730
0.663 Remote Similarity NPC474403
0.6604 Remote Similarity NPC313821
0.6604 Remote Similarity NPC475503
0.6602 Remote Similarity NPC74672
0.6602 Remote Similarity NPC242503
0.6602 Remote Similarity NPC139782
0.6602 Remote Similarity NPC43074
0.6602 Remote Similarity NPC209047
0.6593 Remote Similarity NPC211428
0.6589 Remote Similarity NPC302276
0.6589 Remote Similarity NPC265908
0.6589 Remote Similarity NPC180770
0.6574 Remote Similarity NPC315036
0.6571 Remote Similarity NPC192066
0.6571 Remote Similarity NPC3568
0.6571 Remote Similarity NPC17290
0.6571 Remote Similarity NPC256570
0.6562 Remote Similarity NPC473984
0.656 Remote Similarity NPC139585
0.6559 Remote Similarity NPC39266
0.6559 Remote Similarity NPC9763
0.6559 Remote Similarity NPC169085
0.6559 Remote Similarity NPC225748
0.6542 Remote Similarity NPC475646
0.6538 Remote Similarity NPC473950
0.6538 Remote Similarity NPC309898
0.6538 Remote Similarity NPC473604
0.6538 Remote Similarity NPC111567
0.6538 Remote Similarity NPC263545
0.6538 Remote Similarity NPC473581
0.6538 Remote Similarity NPC475125
0.6538 Remote Similarity NPC186840
0.6538 Remote Similarity NPC15851
0.6531 Remote Similarity NPC472203
0.6531 Remote Similarity NPC477319
0.6531 Remote Similarity NPC173328
0.6531 Remote Similarity NPC472204
0.6531 Remote Similarity NPC184915
0.6531 Remote Similarity NPC477318
0.6531 Remote Similarity NPC477331
0.6531 Remote Similarity NPC476087
0.6531 Remote Similarity NPC115013
0.6531 Remote Similarity NPC475327
0.6531 Remote Similarity NPC89843
0.6531 Remote Similarity NPC186992
0.6531 Remote Similarity NPC126685
0.6531 Remote Similarity NPC477317
0.6531 Remote Similarity NPC472200
0.6531 Remote Similarity NPC472202
0.6531 Remote Similarity NPC183888
0.6531 Remote Similarity NPC27289
0.6531 Remote Similarity NPC123204
0.6531 Remote Similarity NPC307400
0.6531 Remote Similarity NPC169345
0.6531 Remote Similarity NPC290012
0.6531 Remote Similarity NPC238056
0.6531 Remote Similarity NPC297768
0.6531 Remote Similarity NPC472205
0.6531 Remote Similarity NPC269318
0.6531 Remote Similarity NPC224953
0.6531 Remote Similarity NPC143421
0.6531 Remote Similarity NPC472201
0.6531 Remote Similarity NPC475270
0.6531 Remote Similarity NPC475667
0.6531 Remote Similarity NPC259294
0.6531 Remote Similarity NPC477347
0.6531 Remote Similarity NPC119583
0.6531 Remote Similarity NPC44782
0.6508 Remote Similarity NPC262050
0.6495 Remote Similarity NPC70574
0.6489 Remote Similarity NPC162910
0.6484 Remote Similarity NPC97736
0.6484 Remote Similarity NPC50228
0.6471 Remote Similarity NPC477515
0.6471 Remote Similarity NPC314268
0.6471 Remote Similarity NPC314007
0.6471 Remote Similarity NPC314408
0.6471 Remote Similarity NPC477060
0.6471 Remote Similarity NPC67917
0.6471 Remote Similarity NPC313802
0.6471 Remote Similarity NPC123746
0.6471 Remote Similarity NPC43850
0.6465 Remote Similarity NPC165119
0.6458 Remote Similarity NPC314772
0.6458 Remote Similarity NPC314968
0.6449 Remote Similarity NPC197294
0.6449 Remote Similarity NPC8098
0.6449 Remote Similarity NPC183449
0.6437 Remote Similarity NPC477753
0.6437 Remote Similarity NPC477757
0.6437 Remote Similarity NPC477750
0.6437 Remote Similarity NPC477755
0.6437 Remote Similarity NPC477762
0.6437 Remote Similarity NPC477763
0.6429 Remote Similarity NPC267592
0.6421 Remote Similarity NPC476130
0.6421 Remote Similarity NPC476324
0.6415 Remote Similarity NPC54961
0.6415 Remote Similarity NPC35269
0.6415 Remote Similarity NPC282088
0.6415 Remote Similarity NPC158445
0.6415 Remote Similarity NPC262312
0.6415 Remote Similarity NPC157353
0.6415 Remote Similarity NPC70323
0.6415 Remote Similarity NPC156782
0.6415 Remote Similarity NPC23454

  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 NPC470283 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
0.7788 Intermediate Similarity NPD8307 Discontinued
0.7684 Intermediate Similarity NPD4759 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD8140 Approved
0.76 Intermediate Similarity NPD6428 Approved
0.757 Intermediate Similarity NPD8087 Discontinued
0.7524 Intermediate Similarity NPD8393 Approved
0.75 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8276 Approved
0.75 Intermediate Similarity NPD8275 Approved
0.7477 Intermediate Similarity NPD8306 Approved
0.7477 Intermediate Similarity NPD8305 Approved
0.7477 Intermediate Similarity NPD6941 Approved
0.7475 Intermediate Similarity NPD1447 Phase 3
0.7475 Intermediate Similarity NPD1446 Phase 3
0.7404 Intermediate Similarity NPD8083 Approved
0.7404 Intermediate Similarity NPD8082 Approved
0.7404 Intermediate Similarity NPD7139 Approved
0.7404 Intermediate Similarity NPD7140 Approved
0.7404 Intermediate Similarity NPD8084 Approved
0.7404 Intermediate Similarity NPD7141 Clinical (unspecified phase)
0.7404 Intermediate Similarity NPD8139 Approved
0.7404 Intermediate Similarity NPD8086 Approved
0.7404 Intermediate Similarity NPD8138 Approved
0.7404 Intermediate Similarity NPD8085 Approved
0.7383 Intermediate Similarity NPD8174 Phase 2
0.7356 Intermediate Similarity NPD9445 Approved
0.7347 Intermediate Similarity NPD3716 Discontinued
0.7282 Intermediate Similarity NPD2255 Approved
0.7264 Intermediate Similarity NPD8081 Approved
0.7245 Intermediate Similarity NPD618 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD8347 Approved
0.713 Intermediate Similarity NPD8345 Approved
0.713 Intermediate Similarity NPD8346 Approved
0.6881 Remote Similarity NPD5376 Approved
0.6827 Remote Similarity NPD5381 Approved
0.6827 Remote Similarity NPD5378 Approved
0.6827 Remote Similarity NPD5377 Approved
0.6759 Remote Similarity NPD8301 Approved
0.6759 Remote Similarity NPD8300 Approved
0.6729 Remote Similarity NPD4838 Approved
0.6729 Remote Similarity NPD4837 Approved
0.6729 Remote Similarity NPD4836 Approved
0.6729 Remote Similarity NPD4835 Approved
0.6667 Remote Similarity NPD7844 Discontinued
0.6604 Remote Similarity NPD3191 Approved
0.6604 Remote Similarity NPD3190 Approved
0.6604 Remote Similarity NPD3189 Approved
0.6602 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6581 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6571 Remote Similarity NPD8394 Approved
0.6545 Remote Similarity NPD1407 Approved
0.6542 Remote Similarity NPD4282 Approved
0.6535 Remote Similarity NPD3200 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3209 Approved
0.6471 Remote Similarity NPD3203 Approved
0.6471 Remote Similarity NPD3202 Approved
0.6471 Remote Similarity NPD3207 Approved
0.6471 Remote Similarity NPD3201 Approved
0.6471 Remote Similarity NPD3208 Approved
0.6465 Remote Similarity NPD883 Phase 2
0.6465 Remote Similarity NPD882 Phase 2
0.6458 Remote Similarity NPD9434 Approved
0.6458 Remote Similarity NPD9435 Approved
0.6389 Remote Similarity NPD881 Approved
0.6371 Remote Similarity NPD8448 Approved
0.6364 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6346 Remote Similarity NPD5796 Clinical (unspecified phase)
0.6346 Remote Similarity NPD5794 Approved
0.6346 Remote Similarity NPD5797 Approved
0.6346 Remote Similarity NPD5798 Approved
0.6346 Remote Similarity NPD5795 Approved
0.6341 Remote Similarity NPD8299 Approved
0.6341 Remote Similarity NPD8340 Approved
0.6341 Remote Similarity NPD8342 Approved
0.6341 Remote Similarity NPD8341 Approved
0.6311 Remote Similarity NPD8080 Discontinued
0.6311 Remote Similarity NPD2698 Approved
0.63 Remote Similarity NPD7345 Approved
0.629 Remote Similarity NPD8451 Approved
0.6277 Remote Similarity NPD3187 Discontinued
0.6271 Remote Similarity NPD7915 Approved
0.6271 Remote Similarity NPD7916 Approved
0.6264 Remote Similarity NPD9030 Approved
0.6264 Remote Similarity NPD9033 Approved
0.6264 Remote Similarity NPD9032 Approved
0.6264 Remote Similarity NPD9031 Approved
0.625 Remote Similarity NPD4264 Clinical (unspecified phase)
0.625 Remote Similarity NPD2257 Approved
0.6224 Remote Similarity NPD7917 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7918 Clinical (unspecified phase)
0.622 Remote Similarity NPD8390 Approved
0.622 Remote Similarity NPD8392 Approved
0.622 Remote Similarity NPD8391 Approved
0.6207 Remote Similarity NPD6421 Discontinued
0.6195 Remote Similarity NPD2700 Approved
0.6129 Remote Similarity NPD7830 Approved
0.6129 Remote Similarity NPD7829 Approved
0.6117 Remote Similarity NPD619 Phase 3
0.6116 Remote Similarity NPD7641 Discontinued
0.6105 Remote Similarity NPD6704 Discontinued
0.6098 Remote Similarity NPD8444 Approved
0.6068 Remote Similarity NPD4833 Approved
0.6068 Remote Similarity NPD35 Approved
0.6042 Remote Similarity NPD67 Phase 2
0.6042 Remote Similarity NPD9034 Approved
0.6018 Remote Similarity NPD3184 Approved
0.6018 Remote Similarity NPD3182 Approved
0.6018 Remote Similarity NPD3185 Approved
0.6018 Remote Similarity NPD3183 Approved
0.6017 Remote Similarity NPD2690 Discontinued
0.6 Remote Similarity NPD7532 Clinical (unspecified phase)
0.596 Remote Similarity NPD3160 Suspended
0.5957 Remote Similarity NPD3724 Clinical (unspecified phase)
0.595 Remote Similarity NPD6940 Discontinued
0.592 Remote Similarity NPD6436 Phase 3
0.5882 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5873 Remote Similarity NPD7642 Approved
0.5868 Remote Similarity NPD3204 Clinical (unspecified phase)
0.5865 Remote Similarity NPD361 Discontinued
0.5841 Remote Similarity NPD8418 Phase 2
0.5833 Remote Similarity NPD6430 Approved
0.5833 Remote Similarity NPD6429 Approved
0.5826 Remote Similarity NPD1450 Approved
0.5826 Remote Similarity NPD1449 Approved
0.5798 Remote Similarity NPD3188 Approved
0.5794 Remote Similarity NPD4827 Approved
0.5794 Remote Similarity NPD4826 Approved
0.5794 Remote Similarity NPD4828 Approved
0.5769 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5769 Remote Similarity NPD3669 Approved
0.5758 Remote Similarity NPD1453 Phase 1
0.5714 Remote Similarity NPD6123 Approved
0.57 Remote Similarity NPD372 Clinical (unspecified phase)
0.57 Remote Similarity NPD2689 Clinical (unspecified phase)
0.5656 Remote Similarity NPD3731 Phase 3
0.5632 Remote Similarity NPD891 Phase 3
0.5632 Remote Similarity NPD892 Phase 3
0.5632 Remote Similarity NPD890 Clinical (unspecified phase)
0.5632 Remote Similarity NPD888 Phase 3
0.5632 Remote Similarity NPD893 Approved
0.563 Remote Similarity NPD8387 Clinical (unspecified phase)

  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