Structure

Physi-Chem Properties

Molecular Weight:  420.23
Volume:  449.471
LogP:  5.457
LogD:  4.78
LogS:  -6.009
# Rotatable Bonds:  3
TPSA:  59.67
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.637
Synthetic Accessibility Score:  4.482
Fsp3:  0.519
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.761
MDCK Permeability:  1.4484323401120491e-05
Pgp-inhibitor:  0.989
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.162
30% Bioavailability (F30%):  0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.005
Plasma Protein Binding (PPB):  99.82222747802734%
Volume Distribution (VD):  2.626
Pgp-substrate:  3.3399415016174316%

ADMET: Metabolism

CYP1A2-inhibitor:  0.177
CYP1A2-substrate:  0.171
CYP2C19-inhibitor:  0.807
CYP2C19-substrate:  0.094
CYP2C9-inhibitor:  0.602
CYP2C9-substrate:  0.578
CYP2D6-inhibitor:  0.416
CYP2D6-substrate:  0.26
CYP3A4-inhibitor:  0.683
CYP3A4-substrate:  0.232

ADMET: Excretion

Clearance (CL):  10.217
Half-life (T1/2):  0.09

ADMET: Toxicity

hERG Blockers:  0.46
Human Hepatotoxicity (H-HT):  0.127
Drug-inuced Liver Injury (DILI):  0.812
AMES Toxicity:  0.018
Rat Oral Acute Toxicity:  0.206
Maximum Recommended Daily Dose:  0.247
Skin Sensitization:  0.282
Carcinogencity:  0.205
Eye Corrosion:  0.003
Eye Irritation:  0.027
Respiratory Toxicity:  0.89

Download Data

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

  Natural Product: NPC70574

Natural Product ID:  NPC70574
Common Name*:   3-O-Beta-D-Glucopyranosylfagomine
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Standard InCHIKey:  SBRQYNWRPMAGGE-WUYFHPBOSA-N
Standard InCHI:  InChI=1S/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CCN[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL464317
PubChem CID:   21591966
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
NPO33446 aglaonema treubii Species Araceae Eukaryota n.a. n.a. n.a. PMID[10560746]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. root n.a. PMID[17396934]
NPO12473 Castanospermum australe Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[2213032]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota n.a. leaf n.a. PMID[9157194]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9157194]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. PMID[9544568]
NPO33446 aglaonema treubii Species Araceae Eukaryota n.a. n.a. n.a. PMID[9544568]
NPO12473 Castanospermum australe Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9544568]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota n.a. root n.a. PMID[9544568]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9544568]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12473 Castanospermum australe 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[458890]
NPT2 Others Unspecified Inhibition < 50.0 % PMID[458890]

☑ 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 NPC70574 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
0.9863 High Similarity NPC98750
0.9733 High Similarity NPC271772
0.9733 High Similarity NPC36927
0.8961 High Similarity NPC100204
0.8961 High Similarity NPC83248
0.8831 High Similarity NPC150557
0.8659 High Similarity NPC306838
0.8625 High Similarity NPC165119
0.8608 High Similarity NPC471420
0.825 Intermediate Similarity NPC318258
0.7867 Intermediate Similarity NPC129100
0.7867 Intermediate Similarity NPC291650
0.7867 Intermediate Similarity NPC322801
0.7808 Intermediate Similarity NPC150680
0.7808 Intermediate Similarity NPC306462
0.7808 Intermediate Similarity NPC69669
0.7808 Intermediate Similarity NPC22774
0.7808 Intermediate Similarity NPC218150
0.7808 Intermediate Similarity NPC2432
0.7763 Intermediate Similarity NPC471418
0.7683 Intermediate Similarity NPC316807
0.7662 Intermediate Similarity NPC268922
0.7619 Intermediate Similarity NPC315969
0.76 Intermediate Similarity NPC142290
0.76 Intermediate Similarity NPC75435
0.76 Intermediate Similarity NPC223386
0.76 Intermediate Similarity NPC471780
0.76 Intermediate Similarity NPC198341
0.76 Intermediate Similarity NPC471892
0.7553 Intermediate Similarity NPC315036
0.7529 Intermediate Similarity NPC263058
0.75 Intermediate Similarity NPC286851
0.75 Intermediate Similarity NPC314007
0.75 Intermediate Similarity NPC314408
0.75 Intermediate Similarity NPC470282
0.75 Intermediate Similarity NPC123746
0.75 Intermediate Similarity NPC303798
0.75 Intermediate Similarity NPC477060
0.75 Intermediate Similarity NPC315980
0.75 Intermediate Similarity NPC43850
0.7468 Intermediate Similarity NPC476694
0.7468 Intermediate Similarity NPC476695
0.7468 Intermediate Similarity NPC476696
0.7397 Intermediate Similarity NPC76726
0.7397 Intermediate Similarity NPC143809
0.7397 Intermediate Similarity NPC290106
0.7397 Intermediate Similarity NPC193593
0.7386 Intermediate Similarity NPC313552
0.7368 Intermediate Similarity NPC471628
0.7368 Intermediate Similarity NPC56298
0.7333 Intermediate Similarity NPC195969
0.7333 Intermediate Similarity NPC176381
0.7303 Intermediate Similarity NPC214376
0.7143 Intermediate Similarity NPC221148
0.7128 Intermediate Similarity NPC330590
0.7125 Intermediate Similarity NPC327486
0.7125 Intermediate Similarity NPC223174
0.7125 Intermediate Similarity NPC327753
0.7097 Intermediate Similarity NPC315334
0.7037 Intermediate Similarity NPC285014
0.7037 Intermediate Similarity NPC28959
0.7037 Intermediate Similarity NPC137554
0.7037 Intermediate Similarity NPC255535
0.7037 Intermediate Similarity NPC299603
0.7027 Intermediate Similarity NPC204709
0.7013 Intermediate Similarity NPC471419
0.7013 Intermediate Similarity NPC163134
0.6989 Remote Similarity NPC328646
0.6966 Remote Similarity NPC253975
0.6966 Remote Similarity NPC192025
0.6966 Remote Similarity NPC125253
0.6933 Remote Similarity NPC170172
0.6923 Remote Similarity NPC314306
0.6889 Remote Similarity NPC83839
0.6848 Remote Similarity NPC470284
0.6747 Remote Similarity NPC474468
0.6744 Remote Similarity NPC314968
0.6744 Remote Similarity NPC314772
0.6731 Remote Similarity NPC57436
0.6731 Remote Similarity NPC121479
0.6712 Remote Similarity NPC269166
0.6712 Remote Similarity NPC89145
0.6712 Remote Similarity NPC157514
0.6712 Remote Similarity NPC165198
0.6712 Remote Similarity NPC58629
0.6712 Remote Similarity NPC242073
0.6712 Remote Similarity NPC107914
0.6712 Remote Similarity NPC67660
0.6712 Remote Similarity NPC145112
0.6712 Remote Similarity NPC246558
0.6707 Remote Similarity NPC475694
0.6707 Remote Similarity NPC473710
0.6625 Remote Similarity NPC69798
0.6625 Remote Similarity NPC101746
0.6625 Remote Similarity NPC116377
0.6625 Remote Similarity NPC77191
0.6625 Remote Similarity NPC473952
0.6622 Remote Similarity NPC303727
0.6593 Remote Similarity NPC476523
0.6538 Remote Similarity NPC62507
0.6538 Remote Similarity NPC8087
0.6522 Remote Similarity NPC469363
0.6495 Remote Similarity NPC470283
0.6494 Remote Similarity NPC233364
0.6494 Remote Similarity NPC471421
0.6463 Remote Similarity NPC171850
0.6463 Remote Similarity NPC34291
0.6463 Remote Similarity NPC126664
0.6438 Remote Similarity NPC326533
0.6422 Remote Similarity NPC313813
0.64 Remote Similarity NPC315170
0.6389 Remote Similarity NPC241597
0.6364 Remote Similarity NPC472025
0.6333 Remote Similarity NPC219340
0.6329 Remote Similarity NPC474014
0.6329 Remote Similarity NPC57846
0.6329 Remote Similarity NPC30126
0.6296 Remote Similarity NPC474928
0.6289 Remote Similarity NPC270005
0.6289 Remote Similarity NPC208537
0.6282 Remote Similarity NPC317023
0.6282 Remote Similarity NPC34877
0.6282 Remote Similarity NPC290179
0.6267 Remote Similarity NPC130683
0.6267 Remote Similarity NPC323361
0.6234 Remote Similarity NPC311668
0.6234 Remote Similarity NPC65832
0.6234 Remote Similarity NPC10262
0.6216 Remote Similarity NPC233726
0.6216 Remote Similarity NPC23134
0.6216 Remote Similarity NPC124963
0.6203 Remote Similarity NPC143326
0.6154 Remote Similarity NPC314398
0.6154 Remote Similarity NPC314413
0.6154 Remote Similarity NPC239705
0.6132 Remote Similarity NPC317534
0.6125 Remote Similarity NPC477757
0.6125 Remote Similarity NPC477762
0.6125 Remote Similarity NPC477753
0.6125 Remote Similarity NPC477755
0.6125 Remote Similarity NPC477763
0.6125 Remote Similarity NPC477750
0.6122 Remote Similarity NPC475603
0.6122 Remote Similarity NPC61894
0.6117 Remote Similarity NPC42320
0.6117 Remote Similarity NPC188453
0.6098 Remote Similarity NPC233034
0.6095 Remote Similarity NPC189854
0.6095 Remote Similarity NPC166242
0.6095 Remote Similarity NPC62845
0.6095 Remote Similarity NPC92874
0.6095 Remote Similarity NPC322449
0.6087 Remote Similarity NPC94319
0.6087 Remote Similarity NPC20035
0.6071 Remote Similarity NPC107224
0.6058 Remote Similarity NPC227622
0.6049 Remote Similarity NPC17455
0.6038 Remote Similarity NPC10897
0.6038 Remote Similarity NPC325900
0.6 Remote Similarity NPC55336
0.5981 Remote Similarity NPC59589
0.5949 Remote Similarity NPC219040
0.5946 Remote Similarity NPC282143
0.5946 Remote Similarity NPC42503
0.5946 Remote Similarity NPC299781
0.5946 Remote Similarity NPC157193
0.5904 Remote Similarity NPC6848
0.5902 Remote Similarity NPC262050
0.5867 Remote Similarity NPC323574
0.5862 Remote Similarity NPC306973
0.5844 Remote Similarity NPC272396
0.5833 Remote Similarity NPC147292
0.5833 Remote Similarity NPC190418
0.5833 Remote Similarity NPC471761
0.5833 Remote Similarity NPC315426
0.5833 Remote Similarity NPC12040
0.5833 Remote Similarity NPC471760
0.5833 Remote Similarity NPC137453
0.5833 Remote Similarity NPC76881
0.5823 Remote Similarity NPC8979
0.5823 Remote Similarity NPC293551
0.5823 Remote Similarity NPC148424
0.5816 Remote Similarity NPC292345
0.5811 Remote Similarity NPC14144
0.5795 Remote Similarity NPC185084
0.5778 Remote Similarity NPC477002
0.5765 Remote Similarity NPC477764
0.5765 Remote Similarity NPC477752
0.5765 Remote Similarity NPC477756
0.5765 Remote Similarity NPC477751
0.576 Remote Similarity NPC297058
0.5753 Remote Similarity NPC73906
0.5753 Remote Similarity NPC199857
0.5753 Remote Similarity NPC289758
0.5753 Remote Similarity NPC285364
0.5753 Remote Similarity NPC176017
0.5753 Remote Similarity NPC69445
0.5753 Remote Similarity NPC255377
0.5753 Remote Similarity NPC92246
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 NPC70574 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
0.7808 Intermediate Similarity NPD9029 Phase 3
0.7808 Intermediate Similarity NPD9027 Phase 3
0.7808 Intermediate Similarity NPD9026 Phase 2
0.7808 Intermediate Similarity NPD9028 Phase 2
0.7586 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD4282 Approved
0.75 Intermediate Similarity NPD3202 Approved
0.75 Intermediate Similarity NPD3209 Approved
0.75 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9034 Approved
0.75 Intermediate Similarity NPD3203 Approved
0.75 Intermediate Similarity NPD3208 Approved
0.75 Intermediate Similarity NPD3201 Approved
0.75 Intermediate Similarity NPD3207 Approved
0.75 Intermediate Similarity NPD67 Phase 2
0.7368 Intermediate Similarity NPD4835 Approved
0.7368 Intermediate Similarity NPD4837 Approved
0.7368 Intermediate Similarity NPD4838 Approved
0.7368 Intermediate Similarity NPD4836 Approved
0.7333 Intermediate Similarity NPD5797 Approved
0.7333 Intermediate Similarity NPD5798 Approved
0.7333 Intermediate Similarity NPD5795 Approved
0.7333 Intermediate Similarity NPD5794 Approved
0.7333 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2698 Approved
0.7297 Intermediate Similarity NPD9455 Approved
0.7229 Intermediate Similarity NPD372 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD393 Approved
0.7172 Intermediate Similarity NPD5376 Approved
0.7143 Intermediate Similarity NPD1450 Approved
0.7143 Intermediate Similarity NPD1449 Approved
0.7128 Intermediate Similarity NPD5381 Approved
0.7128 Intermediate Similarity NPD5377 Approved
0.7128 Intermediate Similarity NPD5378 Approved
0.7125 Intermediate Similarity NPD9445 Approved
0.7053 Intermediate Similarity NPD6428 Approved
0.6923 Remote Similarity NPD6430 Approved
0.6923 Remote Similarity NPD6429 Approved
0.69 Remote Similarity NPD2700 Approved
0.6842 Remote Similarity NPD9240 Approved
0.6842 Remote Similarity NPD9239 Approved
0.6804 Remote Similarity NPD881 Approved
0.6747 Remote Similarity NPD6704 Discontinued
0.6744 Remote Similarity NPD9435 Approved
0.6744 Remote Similarity NPD9434 Approved
0.6742 Remote Similarity NPD883 Phase 2
0.6742 Remote Similarity NPD882 Phase 2
0.6731 Remote Similarity NPD35 Approved
0.6731 Remote Similarity NPD4833 Approved
0.6712 Remote Similarity NPD891 Phase 3
0.6712 Remote Similarity NPD890 Clinical (unspecified phase)
0.6712 Remote Similarity NPD888 Phase 3
0.6712 Remote Similarity NPD892 Phase 3
0.6712 Remote Similarity NPD893 Approved
0.6709 Remote Similarity NPD1457 Discontinued
0.6667 Remote Similarity NPD2690 Discontinued
0.6636 Remote Similarity NPD8345 Approved
0.6636 Remote Similarity NPD8346 Approved
0.6636 Remote Similarity NPD8347 Approved
0.6571 Remote Similarity NPD8087 Discontinued
0.6562 Remote Similarity NPD1447 Phase 3
0.6562 Remote Similarity NPD1446 Phase 3
0.6481 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6463 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6438 Remote Similarity NPD905 Approved
0.6438 Remote Similarity NPD904 Phase 3
0.6422 Remote Similarity NPD4830 Approved
0.6422 Remote Similarity NPD4832 Approved
0.6422 Remote Similarity NPD4831 Approved
0.6421 Remote Similarity NPD3716 Discontinued
0.6413 Remote Similarity NPD361 Discontinued
0.6389 Remote Similarity NPD3731 Phase 3
0.6329 Remote Similarity NPD9024 Phase 2
0.6329 Remote Similarity NPD9022 Phase 2
0.6321 Remote Similarity NPD6941 Approved
0.6286 Remote Similarity NPD8140 Approved
0.6267 Remote Similarity NPD894 Approved
0.6267 Remote Similarity NPD889 Approved
0.6267 Remote Similarity NPD887 Approved
0.6267 Remote Similarity NPD895 Approved
0.6238 Remote Similarity NPD2255 Approved
0.6237 Remote Similarity NPD9401 Discovery
0.6228 Remote Similarity NPD6436 Phase 3
0.6211 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8275 Approved
0.6154 Remote Similarity NPD8276 Approved
0.6133 Remote Similarity NPD2269 Approved
0.6132 Remote Similarity NPD8307 Discontinued
0.6125 Remote Similarity NPD6123 Approved
0.6098 Remote Similarity NPD9440 Discontinued
0.6092 Remote Similarity NPD389 Phase 3
0.6087 Remote Similarity NPD4827 Approved
0.6087 Remote Similarity NPD4826 Approved
0.6087 Remote Similarity NPD4828 Approved
0.6058 Remote Similarity NPD8139 Approved
0.6058 Remote Similarity NPD7139 Approved
0.6058 Remote Similarity NPD8084 Approved
0.6058 Remote Similarity NPD8085 Approved
0.6058 Remote Similarity NPD7140 Approved
0.6058 Remote Similarity NPD8086 Approved
0.6058 Remote Similarity NPD8138 Approved
0.6058 Remote Similarity NPD8083 Approved
0.6058 Remote Similarity NPD8082 Approved
0.6058 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6038 Remote Similarity NPD8393 Approved
0.6 Remote Similarity NPD394 Phase 3
0.5943 Remote Similarity NPD8081 Approved
0.5816 Remote Similarity NPD618 Clinical (unspecified phase)
0.5765 Remote Similarity NPD374 Approved
0.5765 Remote Similarity NPD373 Approved
0.5753 Remote Similarity NPD9000 Phase 3
0.5753 Remote Similarity NPD8999 Phase 3
0.5753 Remote Similarity NPD8998 Phase 2
0.5753 Remote Similarity NPD8997 Approved
0.5753 Remote Similarity NPD8993 Phase 1
0.575 Remote Similarity NPD369 Approved
0.5727 Remote Similarity NPD8305 Approved
0.5727 Remote Similarity NPD8306 Approved
0.5714 Remote Similarity NPD591 Approved
0.5714 Remote Similarity NPD577 Phase 3
0.5714 Remote Similarity NPD9648 Approved
0.5701 Remote Similarity NPD1407 Approved
0.57 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5698 Remote Similarity NPD9444 Discontinued
0.5647 Remote Similarity NPD9442 Clinical (unspecified phase)
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