Structure

Physi-Chem Properties

Molecular Weight:  295.13
Volume:  263.018
LogP:  -2.642
LogD:  -2.787
LogS:  -0.162
# Rotatable Bonds:  4
TPSA:  151.87
# H-Bond Aceptor:  9
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  9

MedChem Properties

QED Drug-Likeness Score:  0.272
Synthetic Accessibility Score:  4.46
Fsp3:  1.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.0
MDCK Permeability:  6.96873539709486e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.769
Human Intestinal Absorption (HIA):  0.903
20% Bioavailability (F20%):  0.961
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.226
Plasma Protein Binding (PPB):  16.67731475830078%
Volume Distribution (VD):  0.287
Pgp-substrate:  77.12387084960938%

ADMET: Metabolism

CYP1A2-inhibitor:  0.017
CYP1A2-substrate:  0.024
CYP2C19-inhibitor:  0.024
CYP2C19-substrate:  0.281
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.033
CYP2D6-inhibitor:  0.003
CYP2D6-substrate:  0.135
CYP3A4-inhibitor:  0.002
CYP3A4-substrate:  0.011

ADMET: Excretion

Clearance (CL):  1.211
Half-life (T1/2):  0.762

ADMET: Toxicity

hERG Blockers:  0.152
Human Hepatotoxicity (H-HT):  0.181
Drug-inuced Liver Injury (DILI):  0.033
AMES Toxicity:  0.224
Rat Oral Acute Toxicity:  0.064
Maximum Recommended Daily Dose:  0.011
Skin Sensitization:  0.539
Carcinogencity:  0.021
Eye Corrosion:  0.003
Eye Irritation:  0.025
Respiratory Toxicity:  0.16

Download Data

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

  Natural Product: NPC100204

Natural Product ID:  NPC100204
Common Name*:   1,4-Dideoxy-1,4-Imino-(5-O-Beta-D-Glucopyranosyl)-D-Arabinitol
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxypyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Standard InCHIKey:  OILUEZIOYKUCCP-SJXPRXMESA-N
Standard InCHI:  InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1
SMILES:  C1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)N1)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL470467
PubChem CID:   11822547
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0002105] Glycosyl compounds
            • [CHEMONTID:0002207] O-glycosyl compounds

*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
NPO25301 Angylocalyx pynaertii Species Fabaceae Eukaryota pods n.a. n.a. PMID[11858756]
NPO25301 Angylocalyx pynaertii Species Fabaceae Eukaryota seeds n.a. n.a. PMID[8229017]
NPO25301 Angylocalyx pynaertii Species Fabaceae 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
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 50.0 % PMID[529014]
NPT506 Individual Protein Beta-mannosidase Rattus norvegicus Inhibition < 50.0 % PMID[529014]
NPT1131 Individual Protein Alpha-galactosidase Coffea arabica Inhibition < 50.0 % PMID[529014]
NPT509 Individual Protein Beta-galactosidase Bos taurus Inhibition < 50.0 % PMID[529014]
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus Inhibition < 50.0 % PMID[529014]
NPT2 Others Unspecified Inhibition < 50.0 % PMID[529014]
NPT671 Individual Protein Acidic alpha-glucosidase Rattus norvegicus Inhibition < 50.0 % PMID[529014]

☑ 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 NPC100204 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 NPC83248
0.9605 High Similarity NPC165119
0.9125 High Similarity NPC306838
0.8961 High Similarity NPC70574
0.8831 High Similarity NPC98750
0.8734 High Similarity NPC36927
0.8734 High Similarity NPC271772
0.7901 Intermediate Similarity NPC150557
0.7867 Intermediate Similarity NPC129100
0.7867 Intermediate Similarity NPC291650
0.7867 Intermediate Similarity NPC322801
0.7805 Intermediate Similarity NPC318258
0.7711 Intermediate Similarity NPC471420
0.7595 Intermediate Similarity NPC474468
0.7586 Intermediate Similarity NPC313552
0.7564 Intermediate Similarity NPC475694
0.7564 Intermediate Similarity NPC473710
0.75 Intermediate Similarity NPC214376
0.75 Intermediate Similarity NPC69798
0.75 Intermediate Similarity NPC77191
0.75 Intermediate Similarity NPC116377
0.75 Intermediate Similarity NPC473952
0.75 Intermediate Similarity NPC101746
0.7468 Intermediate Similarity NPC137554
0.7468 Intermediate Similarity NPC28959
0.7468 Intermediate Similarity NPC255535
0.7468 Intermediate Similarity NPC299603
0.7468 Intermediate Similarity NPC285014
0.7432 Intermediate Similarity NPC8087
0.7432 Intermediate Similarity NPC62507
0.7412 Intermediate Similarity NPC315969
0.7333 Intermediate Similarity NPC195969
0.7333 Intermediate Similarity NPC218150
0.7333 Intermediate Similarity NPC69669
0.7333 Intermediate Similarity NPC2432
0.7333 Intermediate Similarity NPC306462
0.7333 Intermediate Similarity NPC22774
0.7333 Intermediate Similarity NPC150680
0.7333 Intermediate Similarity NPC176381
0.7326 Intermediate Similarity NPC263058
0.7308 Intermediate Similarity NPC471418
0.7273 Intermediate Similarity NPC315980
0.7262 Intermediate Similarity NPC316807
0.7215 Intermediate Similarity NPC268922
0.72 Intermediate Similarity NPC57846
0.72 Intermediate Similarity NPC30126
0.72 Intermediate Similarity NPC474014
0.7188 Intermediate Similarity NPC315036
0.7143 Intermediate Similarity NPC198341
0.7143 Intermediate Similarity NPC75435
0.7143 Intermediate Similarity NPC471780
0.7143 Intermediate Similarity NPC474928
0.7143 Intermediate Similarity NPC471892
0.7143 Intermediate Similarity NPC223386
0.7143 Intermediate Similarity NPC142290
0.7125 Intermediate Similarity NPC327486
0.7125 Intermediate Similarity NPC223174
0.7125 Intermediate Similarity NPC327753
0.7123 Intermediate Similarity NPC65832
0.7123 Intermediate Similarity NPC10262
0.7123 Intermediate Similarity NPC311668
0.7111 Intermediate Similarity NPC314007
0.7111 Intermediate Similarity NPC470282
0.7111 Intermediate Similarity NPC43850
0.7111 Intermediate Similarity NPC314408
0.7111 Intermediate Similarity NPC123746
0.7111 Intermediate Similarity NPC477060
0.7097 Intermediate Similarity NPC315334
0.7089 Intermediate Similarity NPC171850
0.7051 Intermediate Similarity NPC303798
0.7051 Intermediate Similarity NPC286851
0.7037 Intermediate Similarity NPC476696
0.7037 Intermediate Similarity NPC476695
0.7037 Intermediate Similarity NPC476694
0.701 Intermediate Similarity NPC471628
0.701 Intermediate Similarity NPC56298
0.6966 Remote Similarity NPC253975
0.6966 Remote Similarity NPC192025
0.6966 Remote Similarity NPC125253
0.6933 Remote Similarity NPC143809
0.6933 Remote Similarity NPC76726
0.6933 Remote Similarity NPC193593
0.6933 Remote Similarity NPC290106
0.6893 Remote Similarity NPC121479
0.6893 Remote Similarity NPC57436
0.6889 Remote Similarity NPC83839
0.6875 Remote Similarity NPC126664
0.6875 Remote Similarity NPC34291
0.68 Remote Similarity NPC221148
0.6771 Remote Similarity NPC330590
0.6744 Remote Similarity NPC314968
0.6744 Remote Similarity NPC314772
0.6712 Remote Similarity NPC272396
0.6712 Remote Similarity NPC323361
0.6712 Remote Similarity NPC130683
0.6703 Remote Similarity NPC469363
0.6632 Remote Similarity NPC328646
0.6593 Remote Similarity NPC476523
0.6582 Remote Similarity NPC163134
0.6582 Remote Similarity NPC471419
0.6579 Remote Similarity NPC204709
0.6506 Remote Similarity NPC115800
0.6506 Remote Similarity NPC163538
0.65 Remote Similarity NPC233034
0.6494 Remote Similarity NPC170172
0.6489 Remote Similarity NPC470284
0.6456 Remote Similarity NPC17455
0.6449 Remote Similarity NPC314306
0.6438 Remote Similarity NPC326533
0.64 Remote Similarity NPC275727
0.6364 Remote Similarity NPC219040
0.6341 Remote Similarity NPC184150
0.6341 Remote Similarity NPC141156
0.6301 Remote Similarity NPC323574
0.6289 Remote Similarity NPC270005
0.6289 Remote Similarity NPC208537
0.6282 Remote Similarity NPC34877
0.6282 Remote Similarity NPC290179
0.6267 Remote Similarity NPC157514
0.6267 Remote Similarity NPC246558
0.6267 Remote Similarity NPC242073
0.6267 Remote Similarity NPC165198
0.6267 Remote Similarity NPC107914
0.6267 Remote Similarity NPC67660
0.6267 Remote Similarity NPC89145
0.6267 Remote Similarity NPC269166
0.6267 Remote Similarity NPC58629
0.6267 Remote Similarity NPC145112
0.6265 Remote Similarity NPC254617
0.6265 Remote Similarity NPC74555
0.6265 Remote Similarity NPC266242
0.6265 Remote Similarity NPC306763
0.6265 Remote Similarity NPC474469
0.6239 Remote Similarity NPC241597
0.6238 Remote Similarity NPC315170
0.6234 Remote Similarity NPC293551
0.6228 Remote Similarity NPC94319
0.622 Remote Similarity NPC294883
0.622 Remote Similarity NPC12514
0.6216 Remote Similarity NPC233726
0.6216 Remote Similarity NPC23134
0.6216 Remote Similarity NPC124963
0.6203 Remote Similarity NPC143326
0.619 Remote Similarity NPC475715
0.619 Remote Similarity NPC475127
0.619 Remote Similarity NPC473419
0.6184 Remote Similarity NPC303727
0.6162 Remote Similarity NPC470283
0.6154 Remote Similarity NPC314413
0.6154 Remote Similarity NPC314398
0.6154 Remote Similarity NPC239705
0.6145 Remote Similarity NPC59221
0.6132 Remote Similarity NPC317534
0.6126 Remote Similarity NPC313813
0.6125 Remote Similarity NPC472026
0.6122 Remote Similarity NPC475603
0.6122 Remote Similarity NPC61894
0.6095 Remote Similarity NPC189854
0.6095 Remote Similarity NPC166242
0.6095 Remote Similarity NPC92874
0.6095 Remote Similarity NPC62845
0.6095 Remote Similarity NPC322449
0.6076 Remote Similarity NPC233364
0.6076 Remote Similarity NPC471421
0.6038 Remote Similarity NPC10897
0.6038 Remote Similarity NPC325900
0.5978 Remote Similarity NPC219340
0.5976 Remote Similarity NPC268243
0.5952 Remote Similarity NPC196359
0.5952 Remote Similarity NPC78312
0.5952 Remote Similarity NPC221764
0.5952 Remote Similarity NPC135539
0.5949 Remote Similarity NPC472025
0.5948 Remote Similarity NPC471262
0.5948 Remote Similarity NPC20035
0.5946 Remote Similarity NPC282143
0.5946 Remote Similarity NPC42503
0.5946 Remote Similarity NPC299781
0.5946 Remote Similarity NPC82512
0.5946 Remote Similarity NPC157193
0.5909 Remote Similarity NPC315806
0.5882 Remote Similarity NPC107224
0.5882 Remote Similarity NPC313821
0.5875 Remote Similarity NPC317023
0.5849 Remote Similarity NPC55336
0.5833 Remote Similarity NPC59589
0.5823 Remote Similarity NPC8979
0.5823 Remote Similarity NPC148424
0.5816 Remote Similarity NPC292345
0.5811 Remote Similarity NPC14144
0.581 Remote Similarity NPC42320
0.581 Remote Similarity NPC188453
0.5798 Remote Similarity NPC471263
0.5772 Remote Similarity NPC262050
0.5755 Remote Similarity NPC227622
0.5753 Remote Similarity NPC176017
0.5753 Remote Similarity NPC73906
0.5753 Remote Similarity NPC285364
0.5753 Remote Similarity NPC199857
0.5753 Remote Similarity NPC165846

  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 NPC100204 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
0.7867 Intermediate Similarity NPD9031 Approved
0.7867 Intermediate Similarity NPD9033 Approved
0.7867 Intermediate Similarity NPD9030 Approved
0.7867 Intermediate Similarity NPD9032 Approved
0.75 Intermediate Similarity NPD9034 Approved
0.75 Intermediate Similarity NPD2698 Approved
0.75 Intermediate Similarity NPD67 Phase 2
0.7333 Intermediate Similarity NPD5798 Approved
0.7333 Intermediate Similarity NPD9029 Phase 3
0.7333 Intermediate Similarity NPD5797 Approved
0.7333 Intermediate Similarity NPD9026 Phase 2
0.7333 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD9028 Phase 2
0.7333 Intermediate Similarity NPD5795 Approved
0.7333 Intermediate Similarity NPD5794 Approved
0.7333 Intermediate Similarity NPD9027 Phase 3
0.7229 Intermediate Similarity NPD372 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD4282 Approved
0.7143 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1457 Discontinued
0.7126 Intermediate Similarity NPD882 Phase 2
0.7126 Intermediate Similarity NPD883 Phase 2
0.7125 Intermediate Similarity NPD9445 Approved
0.7111 Intermediate Similarity NPD3208 Approved
0.7111 Intermediate Similarity NPD3202 Approved
0.7111 Intermediate Similarity NPD3209 Approved
0.7111 Intermediate Similarity NPD3207 Approved
0.7111 Intermediate Similarity NPD3201 Approved
0.7111 Intermediate Similarity NPD3203 Approved
0.701 Intermediate Similarity NPD4838 Approved
0.701 Intermediate Similarity NPD4836 Approved
0.701 Intermediate Similarity NPD4835 Approved
0.701 Intermediate Similarity NPD4837 Approved
0.6893 Remote Similarity NPD4833 Approved
0.6893 Remote Similarity NPD35 Approved
0.6875 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6842 Remote Similarity NPD9240 Approved
0.6842 Remote Similarity NPD9455 Approved
0.6842 Remote Similarity NPD9239 Approved
0.6832 Remote Similarity NPD5376 Approved
0.68 Remote Similarity NPD1450 Approved
0.68 Remote Similarity NPD1449 Approved
0.6771 Remote Similarity NPD5381 Approved
0.6771 Remote Similarity NPD5377 Approved
0.6771 Remote Similarity NPD5378 Approved
0.6753 Remote Similarity NPD393 Approved
0.6744 Remote Similarity NPD9435 Approved
0.6744 Remote Similarity NPD9434 Approved
0.6733 Remote Similarity NPD2700 Approved
0.6712 Remote Similarity NPD895 Approved
0.6712 Remote Similarity NPD894 Approved
0.6712 Remote Similarity NPD887 Approved
0.6712 Remote Similarity NPD889 Approved
0.6701 Remote Similarity NPD6428 Approved
0.65 Remote Similarity NPD9440 Discontinued
0.6465 Remote Similarity NPD881 Approved
0.6463 Remote Similarity NPD9444 Discontinued
0.6449 Remote Similarity NPD6429 Approved
0.6449 Remote Similarity NPD6430 Approved
0.6438 Remote Similarity NPD905 Approved
0.6438 Remote Similarity NPD904 Phase 3
0.6421 Remote Similarity NPD3716 Discontinued
0.6413 Remote Similarity NPD9401 Discovery
0.6355 Remote Similarity NPD2690 Discontinued
0.6353 Remote Similarity NPD6704 Discontinued
0.633 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6273 Remote Similarity NPD4832 Approved
0.6273 Remote Similarity NPD4831 Approved
0.6273 Remote Similarity NPD4830 Approved
0.6267 Remote Similarity NPD890 Clinical (unspecified phase)
0.6267 Remote Similarity NPD888 Phase 3
0.6267 Remote Similarity NPD892 Phase 3
0.6267 Remote Similarity NPD893 Approved
0.6267 Remote Similarity NPD891 Phase 3
0.6262 Remote Similarity NPD8087 Discontinued
0.6239 Remote Similarity NPD3731 Phase 3
0.6237 Remote Similarity NPD361 Discontinued
0.6228 Remote Similarity NPD4827 Approved
0.6228 Remote Similarity NPD4828 Approved
0.6228 Remote Similarity NPD4826 Approved
0.6224 Remote Similarity NPD1447 Phase 3
0.6224 Remote Similarity NPD1446 Phase 3
0.6211 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6195 Remote Similarity NPD8347 Approved
0.6195 Remote Similarity NPD8346 Approved
0.6195 Remote Similarity NPD8345 Approved
0.6145 Remote Similarity NPD373 Approved
0.6145 Remote Similarity NPD374 Approved
0.6133 Remote Similarity NPD2269 Approved
0.6125 Remote Similarity NPD9024 Phase 2
0.6125 Remote Similarity NPD9022 Phase 2
0.6092 Remote Similarity NPD389 Phase 3
0.6087 Remote Similarity NPD6436 Phase 3
0.6019 Remote Similarity NPD6941 Approved
0.6 Remote Similarity NPD394 Phase 3
0.5981 Remote Similarity NPD8140 Approved
0.5976 Remote Similarity NPD847 Phase 1
0.5952 Remote Similarity NPD8868 Approved
0.5922 Remote Similarity NPD2255 Approved
0.5909 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3189 Approved
0.5882 Remote Similarity NPD3191 Approved
0.5882 Remote Similarity NPD3190 Approved
0.587 Remote Similarity NPD9429 Discontinued
0.5849 Remote Similarity NPD8276 Approved
0.5849 Remote Similarity NPD8275 Approved
0.5833 Remote Similarity NPD8307 Discontinued
0.5823 Remote Similarity NPD2267 Suspended
0.5816 Remote Similarity NPD618 Clinical (unspecified phase)
0.5778 Remote Similarity NPD9407 Approved
0.5755 Remote Similarity NPD8138 Approved
0.5755 Remote Similarity NPD8084 Approved
0.5755 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5755 Remote Similarity NPD8083 Approved
0.5755 Remote Similarity NPD8139 Approved
0.5755 Remote Similarity NPD7140 Approved
0.5755 Remote Similarity NPD8086 Approved
0.5755 Remote Similarity NPD8082 Approved
0.5755 Remote Similarity NPD7139 Approved
0.5755 Remote Similarity NPD8085 Approved
0.5753 Remote Similarity NPD8998 Phase 2
0.5753 Remote Similarity NPD9000 Phase 3
0.5753 Remote Similarity NPD8999 Phase 3
0.5753 Remote Similarity NPD8997 Approved
0.5753 Remote Similarity NPD8993 Phase 1
0.5741 Remote Similarity NPD8393 Approved
0.5732 Remote Similarity NPD6123 Approved
0.57 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5648 Remote Similarity NPD8081 Approved
0.56 Remote Similarity NPD8966 Approved
0.56 Remote Similarity NPD8965 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