Structure

Physi-Chem Properties

Molecular Weight:  632.5
Volume:  677.742
LogP:  3.943
LogD:  3.615
LogS:  -3.525
# Rotatable Bonds:  28
TPSA:  188.72
# H-Bond Aceptor:  10
# H-Bond Donor:  9
# Rings:  1
# Heavy Atoms:  10

MedChem Properties

QED Drug-Likeness Score:  0.062
Synthetic Accessibility Score:  4.612
Fsp3:  0.971
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:  -5.604
MDCK Permeability:  1.3043599210504908e-05
Pgp-inhibitor:  0.064
Pgp-substrate:  0.504
Human Intestinal Absorption (HIA):  0.894
20% Bioavailability (F20%):  1.0
30% Bioavailability (F30%):  0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.003
Plasma Protein Binding (PPB):  93.82215881347656%
Volume Distribution (VD):  0.469
Pgp-substrate:  2.573577404022217%

ADMET: Metabolism

CYP1A2-inhibitor:  0.012
CYP1A2-substrate:  0.046
CYP2C19-inhibitor:  0.027
CYP2C19-substrate:  0.056
CYP2C9-inhibitor:  0.022
CYP2C9-substrate:  0.034
CYP2D6-inhibitor:  0.523
CYP2D6-substrate:  0.304
CYP3A4-inhibitor:  0.188
CYP3A4-substrate:  0.024

ADMET: Excretion

Clearance (CL):  2.31
Half-life (T1/2):  0.746

ADMET: Toxicity

hERG Blockers:  0.891
Human Hepatotoxicity (H-HT):  0.306
Drug-inuced Liver Injury (DILI):  0.026
AMES Toxicity:  0.155
Rat Oral Acute Toxicity:  0.036
Maximum Recommended Daily Dose:  0.027
Skin Sensitization:  0.902
Carcinogencity:  0.019
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.766

Download Data

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

  Natural Product: NPC125253

Natural Product ID:  NPC125253
Common Name*:   Rhizochalin
IUPAC Name:   (2R,3R,26R,27R)-2,27-diamino-3-hydroxy-26-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-11-one
Synonyms:   Rhizochalin
Standard InCHIKey:  JVNAFTWQOXCOPF-KQZZSBMGSA-N
Standard InCHI:  InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-11-13-17-21-27(38)20-16-12-9-7-5-3-4-6-8-10-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3/t25-,26-,28-,29-,30-,31+,32+,33-,34-/m1/s1
SMILES:  C[C@H]([C@@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@H]([C@@H](C)N)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL251453
PubChem CID:   44445587
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0001766] Fatty acyl glycosides
          • [CHEMONTID:0003861] Fatty acyl glycosides of mono- and disaccharides

*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
NPO26990 Rhizochalina incrustata n.a. n.a. n.a. n.a. n.a. n.a. PMID[15730256]
NPO26990 Rhizochalina incrustata n.a. n.a. n.a. n.a. n.a. n.a. PMID[18052325]
NPO26990 Rhizochalina incrustata n.a. n.a. n.a. 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
NPT1490 Cell Line Ehrlich Mus musculus IC50 = 10.0 ug.mL-1 PMID[548370]
NPT554 Organism Candida glabrata Candida glabrata ED50 = 40.0 uM PMID[548369]

☑ 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 NPC125253 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 NPC253975
1.0 High Similarity NPC192025
0.8916 High Similarity NPC83839
0.7667 Intermediate Similarity NPC470282
0.7558 Intermediate Similarity NPC318258
0.75 Intermediate Similarity NPC206601
0.734 Intermediate Similarity NPC270005
0.734 Intermediate Similarity NPC208537
0.7317 Intermediate Similarity NPC241265
0.7317 Intermediate Similarity NPC211428
0.7317 Intermediate Similarity NPC285003
0.7262 Intermediate Similarity NPC308096
0.7262 Intermediate Similarity NPC206823
0.7262 Intermediate Similarity NPC291228
0.7195 Intermediate Similarity NPC50228
0.7195 Intermediate Similarity NPC97736
0.7191 Intermediate Similarity NPC271772
0.7191 Intermediate Similarity NPC36927
0.7174 Intermediate Similarity NPC306838
0.7143 Intermediate Similarity NPC476523
0.7143 Intermediate Similarity NPC185419
0.7143 Intermediate Similarity NPC184550
0.7126 Intermediate Similarity NPC476781
0.7126 Intermediate Similarity NPC476783
0.7126 Intermediate Similarity NPC216883
0.7126 Intermediate Similarity NPC476782
0.7111 Intermediate Similarity NPC165119
0.71 Intermediate Similarity NPC188453
0.71 Intermediate Similarity NPC42320
0.7079 Intermediate Similarity NPC471420
0.7059 Intermediate Similarity NPC163812
0.7059 Intermediate Similarity NPC169085
0.7059 Intermediate Similarity NPC225748
0.7059 Intermediate Similarity NPC9763
0.7059 Intermediate Similarity NPC39266
0.7033 Intermediate Similarity NPC320936
0.703 Intermediate Similarity NPC227622
0.7011 Intermediate Similarity NPC477350
0.7 Intermediate Similarity NPC325773
0.6989 Remote Similarity NPC313552
0.6966 Remote Similarity NPC100204
0.6966 Remote Similarity NPC83248
0.6966 Remote Similarity NPC70574
0.6951 Remote Similarity NPC129100
0.6951 Remote Similarity NPC322801
0.6951 Remote Similarity NPC291650
0.6915 Remote Similarity NPC477060
0.6915 Remote Similarity NPC314408
0.6915 Remote Similarity NPC314007
0.6915 Remote Similarity NPC43850
0.6915 Remote Similarity NPC123746
0.6915 Remote Similarity NPC214376
0.6854 Remote Similarity NPC113745
0.6854 Remote Similarity NPC281563
0.6854 Remote Similarity NPC316807
0.6854 Remote Similarity NPC477328
0.6854 Remote Similarity NPC477325
0.6854 Remote Similarity NPC477330
0.6854 Remote Similarity NPC150557
0.6854 Remote Similarity NPC146380
0.6854 Remote Similarity NPC109887
0.6854 Remote Similarity NPC477320
0.6854 Remote Similarity NPC475425
0.6854 Remote Similarity NPC477326
0.6854 Remote Similarity NPC477323
0.6854 Remote Similarity NPC98750
0.6854 Remote Similarity NPC477329
0.6842 Remote Similarity NPC292345
0.6842 Remote Similarity NPC470284
0.6837 Remote Similarity NPC470283
0.6832 Remote Similarity NPC315036
0.6829 Remote Similarity NPC471761
0.6829 Remote Similarity NPC12040
0.6829 Remote Similarity NPC76881
0.6829 Remote Similarity NPC190418
0.6829 Remote Similarity NPC471760
0.6813 Remote Similarity NPC315969
0.6804 Remote Similarity NPC328646
0.6778 Remote Similarity NPC158302
0.6778 Remote Similarity NPC294748
0.6778 Remote Similarity NPC22742
0.6778 Remote Similarity NPC146992
0.6778 Remote Similarity NPC85759
0.6778 Remote Similarity NPC477346
0.6778 Remote Similarity NPC477344
0.6771 Remote Similarity NPC176381
0.6771 Remote Similarity NPC195969
0.6762 Remote Similarity NPC137453
0.675 Remote Similarity NPC477753
0.675 Remote Similarity NPC477763
0.675 Remote Similarity NPC477762
0.675 Remote Similarity NPC477757
0.675 Remote Similarity NPC477755
0.675 Remote Similarity NPC477750
0.6739 Remote Similarity NPC263058
0.6709 Remote Similarity NPC322855
0.6703 Remote Similarity NPC267592
0.6667 Remote Similarity NPC17455
0.6667 Remote Similarity NPC201128
0.6667 Remote Similarity NPC148424
0.6633 Remote Similarity NPC475603
0.6633 Remote Similarity NPC61894
0.663 Remote Similarity NPC307400
0.663 Remote Similarity NPC475327
0.663 Remote Similarity NPC269318
0.663 Remote Similarity NPC89843
0.663 Remote Similarity NPC477347
0.663 Remote Similarity NPC297768
0.663 Remote Similarity NPC472200
0.663 Remote Similarity NPC475667
0.663 Remote Similarity NPC259294
0.663 Remote Similarity NPC126685
0.663 Remote Similarity NPC477331
0.663 Remote Similarity NPC477317
0.663 Remote Similarity NPC183888
0.663 Remote Similarity NPC44782
0.663 Remote Similarity NPC477319
0.663 Remote Similarity NPC472204
0.663 Remote Similarity NPC238056
0.663 Remote Similarity NPC186992
0.663 Remote Similarity NPC173328
0.663 Remote Similarity NPC119583
0.663 Remote Similarity NPC472205
0.663 Remote Similarity NPC472202
0.663 Remote Similarity NPC184915
0.663 Remote Similarity NPC290012
0.663 Remote Similarity NPC224953
0.663 Remote Similarity NPC476087
0.663 Remote Similarity NPC477318
0.663 Remote Similarity NPC472201
0.663 Remote Similarity NPC143421
0.663 Remote Similarity NPC169345
0.663 Remote Similarity NPC27289
0.663 Remote Similarity NPC115013
0.663 Remote Similarity NPC236649
0.663 Remote Similarity NPC472203
0.663 Remote Similarity NPC475270
0.663 Remote Similarity NPC123204
0.663 Remote Similarity NPC21693
0.6628 Remote Similarity NPC306973
0.6588 Remote Similarity NPC67099
0.6588 Remote Similarity NPC250619
0.6566 Remote Similarity NPC315334
0.6549 Remote Similarity NPC313802
0.6549 Remote Similarity NPC67917
0.6549 Remote Similarity NPC314268
0.6549 Remote Similarity NPC477515
0.6509 Remote Similarity NPC475918
0.6505 Remote Similarity NPC471628
0.6505 Remote Similarity NPC56298
0.6489 Remote Similarity NPC60849
0.6489 Remote Similarity NPC477332
0.6489 Remote Similarity NPC473500
0.6489 Remote Similarity NPC38295
0.6489 Remote Similarity NPC470313
0.6489 Remote Similarity NPC156089
0.6489 Remote Similarity NPC472352
0.6477 Remote Similarity NPC208657
0.6476 Remote Similarity NPC221148
0.6456 Remote Similarity NPC8979
0.6449 Remote Similarity NPC317534
0.6437 Remote Similarity NPC476695
0.6437 Remote Similarity NPC476696
0.6437 Remote Similarity NPC52268
0.6437 Remote Similarity NPC476694
0.6437 Remote Similarity NPC53760
0.6436 Remote Similarity NPC330590
0.6375 Remote Similarity NPC472025
0.6373 Remote Similarity NPC160066
0.6364 Remote Similarity NPC242503
0.6364 Remote Similarity NPC209047
0.6364 Remote Similarity NPC43074
0.6364 Remote Similarity NPC139782
0.6364 Remote Similarity NPC74672
0.6353 Remote Similarity NPC477764
0.6353 Remote Similarity NPC477751
0.6353 Remote Similarity NPC477752
0.6353 Remote Similarity NPC477756
0.6325 Remote Similarity NPC315783
0.6322 Remote Similarity NPC223174
0.6322 Remote Similarity NPC327486
0.6322 Remote Similarity NPC327753
0.63 Remote Similarity NPC473581
0.63 Remote Similarity NPC186840
0.63 Remote Similarity NPC475125
0.63 Remote Similarity NPC263545
0.63 Remote Similarity NPC309898
0.63 Remote Similarity NPC15851
0.63 Remote Similarity NPC473950
0.63 Remote Similarity NPC473604
0.63 Remote Similarity NPC111567
0.6279 Remote Similarity NPC477754
0.6279 Remote Similarity NPC477759
0.6279 Remote Similarity NPC477760
0.6279 Remote Similarity NPC477761
0.6279 Remote Similarity NPC477758
0.625 Remote Similarity NPC288471
0.625 Remote Similarity NPC28224
0.6216 Remote Similarity NPC34977
0.6216 Remote Similarity NPC246399

  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 NPC125253 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
0.7451 Intermediate Similarity NPD6941 Approved
0.7396 Intermediate Similarity NPD6428 Approved
0.7379 Intermediate Similarity NPD8087 Discontinued
0.7143 Intermediate Similarity NPD2690 Discontinued
0.7129 Intermediate Similarity NPD8276 Approved
0.7129 Intermediate Similarity NPD8275 Approved
0.7128 Intermediate Similarity NPD3716 Discontinued
0.703 Intermediate Similarity NPD8082 Approved
0.703 Intermediate Similarity NPD8084 Approved
0.703 Intermediate Similarity NPD8138 Approved
0.703 Intermediate Similarity NPD8139 Approved
0.703 Intermediate Similarity NPD8085 Approved
0.703 Intermediate Similarity NPD8086 Approved
0.703 Intermediate Similarity NPD8083 Approved
0.699 Remote Similarity NPD8393 Approved
0.6989 Remote Similarity NPD3200 Clinical (unspecified phase)
0.6951 Remote Similarity NPD9032 Approved
0.6951 Remote Similarity NPD9031 Approved
0.6951 Remote Similarity NPD9030 Approved
0.6951 Remote Similarity NPD9033 Approved
0.6937 Remote Similarity NPD8345 Approved
0.6937 Remote Similarity NPD8347 Approved
0.6937 Remote Similarity NPD8346 Approved
0.6923 Remote Similarity NPD8307 Discontinued
0.6923 Remote Similarity NPD8140 Approved
0.6915 Remote Similarity NPD2698 Approved
0.6915 Remote Similarity NPD3201 Approved
0.6915 Remote Similarity NPD3208 Approved
0.6915 Remote Similarity NPD3202 Approved
0.6915 Remote Similarity NPD3209 Approved
0.6915 Remote Similarity NPD3203 Approved
0.6915 Remote Similarity NPD3207 Approved
0.6893 Remote Similarity NPD8081 Approved
0.6842 Remote Similarity NPD618 Clinical (unspecified phase)
0.68 Remote Similarity NPD881 Approved
0.6796 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6771 Remote Similarity NPD5798 Approved
0.6771 Remote Similarity NPD5795 Approved
0.6771 Remote Similarity NPD5794 Approved
0.6771 Remote Similarity NPD5796 Clinical (unspecified phase)
0.6771 Remote Similarity NPD5797 Approved
0.6667 Remote Similarity NPD67 Phase 2
0.6667 Remote Similarity NPD9034 Approved
0.6636 Remote Similarity NPD8305 Approved
0.6636 Remote Similarity NPD8306 Approved
0.6579 Remote Similarity NPD8444 Approved
0.6571 Remote Similarity NPD2700 Approved
0.6566 Remote Similarity NPD1447 Phase 3
0.6566 Remote Similarity NPD1446 Phase 3
0.6538 Remote Similarity NPD7140 Approved
0.6538 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7139 Approved
0.6505 Remote Similarity NPD4836 Approved
0.6505 Remote Similarity NPD4837 Approved
0.6505 Remote Similarity NPD4838 Approved
0.6505 Remote Similarity NPD4835 Approved
0.65 Remote Similarity NPD8394 Approved
0.6476 Remote Similarity NPD1449 Approved
0.6476 Remote Similarity NPD1450 Approved
0.6436 Remote Similarity NPD5381 Approved
0.6436 Remote Similarity NPD5377 Approved
0.6436 Remote Similarity NPD5378 Approved
0.6408 Remote Similarity NPD2255 Approved
0.6383 Remote Similarity NPD882 Phase 2
0.6383 Remote Similarity NPD883 Phase 2
0.6381 Remote Similarity NPD8301 Approved
0.6381 Remote Similarity NPD8300 Approved
0.6364 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7829 Approved
0.6325 Remote Similarity NPD7830 Approved
0.6322 Remote Similarity NPD9445 Approved
0.6311 Remote Similarity NPD4282 Approved
0.6224 Remote Similarity NPD4759 Clinical (unspecified phase)
0.618 Remote Similarity NPD6704 Discontinued
0.6154 Remote Similarity NPD2269 Approved
0.6154 Remote Similarity NPD3215 Phase 1
0.6111 Remote Similarity NPD3181 Approved
0.6092 Remote Similarity NPD896 Approved
0.6092 Remote Similarity NPD897 Approved
0.6092 Remote Similarity NPD898 Approved
0.6087 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6055 Remote Similarity NPD5376 Approved
0.6053 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6034 Remote Similarity NPD7641 Discontinued
0.6026 Remote Similarity NPD904 Phase 3
0.6026 Remote Similarity NPD905 Approved
0.6022 Remote Similarity NPD9434 Approved
0.6022 Remote Similarity NPD9435 Approved
0.6017 Remote Similarity NPD8266 Approved
0.6017 Remote Similarity NPD8267 Approved
0.6017 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6017 Remote Similarity NPD8268 Approved
0.6017 Remote Similarity NPD8269 Approved
0.6 Remote Similarity NPD3730 Approved
0.6 Remote Similarity NPD3728 Approved
0.6 Remote Similarity NPD6944 Clinical (unspecified phase)
0.5966 Remote Similarity NPD8080 Discontinued
0.5934 Remote Similarity NPD389 Phase 3
0.5897 Remote Similarity NPD3214 Discontinued
0.5895 Remote Similarity NPD7329 Approved
0.5877 Remote Similarity NPD6429 Approved
0.5877 Remote Similarity NPD6430 Approved
0.5876 Remote Similarity NPD7345 Approved
0.5875 Remote Similarity NPD892 Phase 3
0.5875 Remote Similarity NPD895 Approved
0.5875 Remote Similarity NPD889 Approved
0.5875 Remote Similarity NPD891 Phase 3
0.5875 Remote Similarity NPD890 Clinical (unspecified phase)
0.5875 Remote Similarity NPD888 Phase 3
0.5875 Remote Similarity NPD887 Approved
0.5875 Remote Similarity NPD893 Approved
0.5875 Remote Similarity NPD894 Approved
0.5868 Remote Similarity NPD8341 Approved
0.5868 Remote Similarity NPD8340 Approved
0.5868 Remote Similarity NPD8299 Approved
0.5868 Remote Similarity NPD8342 Approved
0.5862 Remote Similarity NPD6940 Discontinued
0.5859 Remote Similarity NPD619 Phase 3
0.5854 Remote Similarity NPD2267 Suspended
0.5851 Remote Similarity NPD3160 Suspended
0.5841 Remote Similarity NPD35 Approved
0.5841 Remote Similarity NPD4833 Approved
0.5833 Remote Similarity NPD4828 Approved
0.5833 Remote Similarity NPD4827 Approved
0.5833 Remote Similarity NPD4826 Approved
0.582 Remote Similarity NPD8451 Approved
0.581 Remote Similarity NPD7844 Discontinued
0.5806 Remote Similarity NPD376 Approved
0.5806 Remote Similarity NPD11 Approved
0.5785 Remote Similarity NPD7642 Approved
0.5778 Remote Similarity NPD8277 Approved
0.5772 Remote Similarity NPD8448 Approved
0.5765 Remote Similarity NPD6123 Approved
0.576 Remote Similarity NPD8392 Approved
0.576 Remote Similarity NPD8390 Approved
0.576 Remote Similarity NPD8391 Approved
0.5758 Remote Similarity NPD361 Discontinued
0.5747 Remote Similarity NPD1457 Discontinued
0.5702 Remote Similarity NPD6421 Discontinued
0.5667 Remote Similarity NPD8278 Approved
0.5664 Remote Similarity NPD8174 Phase 2
0.5638 Remote Similarity NPD2257 Approved
0.5625 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5625 Remote Similarity NPD7917 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