Structure

Physi-Chem Properties

Molecular Weight:  630.27
Volume:  579.38
LogP:  -1.175
LogD:  -1.077
LogS:  -1.593
# Rotatable Bonds:  15
TPSA:  274.75
# H-Bond Aceptor:  17
# H-Bond Donor:  10
# Rings:  3
# Heavy Atoms:  17

MedChem Properties

QED Drug-Likeness Score:  0.064
Synthetic Accessibility Score:  4.932
Fsp3:  0.962
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:  -6.453
MDCK Permeability:  0.00019859983876813203
Pgp-inhibitor:  0.031
Pgp-substrate:  0.983
Human Intestinal Absorption (HIA):  0.999
20% Bioavailability (F20%):  0.077
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.22
Plasma Protein Binding (PPB):  42.14566421508789%
Volume Distribution (VD):  0.317
Pgp-substrate:  24.451824188232422%

ADMET: Metabolism

CYP1A2-inhibitor:  0.008
CYP1A2-substrate:  0.013
CYP2C19-inhibitor:  0.006
CYP2C19-substrate:  0.055
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.024
CYP2D6-inhibitor:  0.021
CYP2D6-substrate:  0.046
CYP3A4-inhibitor:  0.005
CYP3A4-substrate:  0.002

ADMET: Excretion

Clearance (CL):  0.914
Half-life (T1/2):  0.884

ADMET: Toxicity

hERG Blockers:  0.533
Human Hepatotoxicity (H-HT):  0.044
Drug-inuced Liver Injury (DILI):  0.034
AMES Toxicity:  0.098
Rat Oral Acute Toxicity:  0.01
Maximum Recommended Daily Dose:  0.0
Skin Sensitization:  0.254
Carcinogencity:  0.049
Eye Corrosion:  0.003
Eye Irritation:  0.023
Respiratory Toxicity:  0.008

Download Data

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

  Natural Product: NPC163812

Natural Product ID:  NPC163812
Common Name*:   2,6-Di-O-(Beta-D-Glucopyranosyl)-1-O-Octanoyl-Beta-D-Glucopyranose
IUPAC Name:   [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate
Synonyms:  
Standard InCHIKey:  CTKLGODDPZHEHZ-BBENIMTISA-N
Standard InCHI:  InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1
SMILES:  CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL227404
PubChem CID:   44423073
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0000198] Oligosaccharides

*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
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. leaf n.a. PMID[11348221]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota fruit n.a. n.a. PMID[15844957]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota fruits n.a. n.a. PMID[16378361]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota fruits Tahiti n.a. PMID[17378609]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota Fruits n.a. n.a. PMID[17480098]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota roots n.a. n.a. PMID[18076142]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[24224843]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[27196335]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota Fruits n.a. n.a. PMID[32083868]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4323 Morinda citrifolia Species Rubiaceae 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
NPT80 Cell Line Raji Homo sapiens Activity = 70.0 % PMID[544340]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 16.1 % PMID[544340]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 61.9 % PMID[544340]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 86.3 % PMID[544340]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 100.0 % PMID[544340]
NPT32 Organism Mus musculus Mus musculus ID50 = 0.79 mg PMID[544340]

☑ 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 NPC163812 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
0.9706 High Similarity NPC225748
0.9706 High Similarity NPC206823
0.9706 High Similarity NPC169085
0.9706 High Similarity NPC9763
0.9706 High Similarity NPC39266
0.9571 High Similarity NPC477350
0.9552 High Similarity NPC285003
0.9552 High Similarity NPC241265
0.9437 High Similarity NPC476782
0.9437 High Similarity NPC216883
0.9437 High Similarity NPC476781
0.9437 High Similarity NPC476783
0.9403 High Similarity NPC97736
0.9403 High Similarity NPC250619
0.9403 High Similarity NPC50228
0.9306 High Similarity NPC477323
0.9306 High Similarity NPC475425
0.9306 High Similarity NPC477328
0.9306 High Similarity NPC281563
0.9306 High Similarity NPC477329
0.9306 High Similarity NPC477320
0.9306 High Similarity NPC146380
0.9306 High Similarity NPC477326
0.9306 High Similarity NPC113745
0.9306 High Similarity NPC109887
0.9306 High Similarity NPC477330
0.9306 High Similarity NPC477325
0.9265 High Similarity NPC211428
0.9254 High Similarity NPC206601
0.9178 High Similarity NPC146992
0.9178 High Similarity NPC477344
0.9178 High Similarity NPC477346
0.9178 High Similarity NPC158302
0.9178 High Similarity NPC85759
0.9178 High Similarity NPC294748
0.9178 High Similarity NPC22742
0.9118 High Similarity NPC67099
0.9054 High Similarity NPC267592
0.8955 High Similarity NPC76881
0.8955 High Similarity NPC12040
0.8933 High Similarity NPC477319
0.8933 High Similarity NPC475270
0.8933 High Similarity NPC123204
0.8933 High Similarity NPC477331
0.8933 High Similarity NPC89843
0.8933 High Similarity NPC143421
0.8933 High Similarity NPC269318
0.8933 High Similarity NPC307400
0.8933 High Similarity NPC475667
0.8933 High Similarity NPC472204
0.8933 High Similarity NPC224953
0.8933 High Similarity NPC27289
0.8933 High Similarity NPC472201
0.8933 High Similarity NPC183888
0.8933 High Similarity NPC238056
0.8933 High Similarity NPC477318
0.8933 High Similarity NPC119583
0.8933 High Similarity NPC472205
0.8933 High Similarity NPC186992
0.8933 High Similarity NPC477347
0.8933 High Similarity NPC184915
0.8933 High Similarity NPC297768
0.8933 High Similarity NPC169345
0.8933 High Similarity NPC477317
0.8933 High Similarity NPC115013
0.8933 High Similarity NPC259294
0.8933 High Similarity NPC173328
0.8933 High Similarity NPC126685
0.8933 High Similarity NPC44782
0.8933 High Similarity NPC472202
0.8933 High Similarity NPC475327
0.8933 High Similarity NPC476087
0.8933 High Similarity NPC290012
0.8933 High Similarity NPC472200
0.8933 High Similarity NPC472203
0.8857 High Similarity NPC52268
0.8857 High Similarity NPC53760
0.8732 High Similarity NPC185419
0.8732 High Similarity NPC184550
0.8701 High Similarity NPC477332
0.8701 High Similarity NPC60849
0.8701 High Similarity NPC472352
0.8676 High Similarity NPC190418
0.8676 High Similarity NPC471761
0.8676 High Similarity NPC471760
0.8657 High Similarity NPC325773
0.8611 High Similarity NPC308096
0.8611 High Similarity NPC291228
0.8088 Intermediate Similarity NPC477750
0.8088 Intermediate Similarity NPC477757
0.8088 Intermediate Similarity NPC477755
0.8088 Intermediate Similarity NPC477753
0.8088 Intermediate Similarity NPC477762
0.8088 Intermediate Similarity NPC477763
0.806 Intermediate Similarity NPC317023
0.8 Intermediate Similarity NPC156089
0.8 Intermediate Similarity NPC38295
0.8 Intermediate Similarity NPC470313
0.8 Intermediate Similarity NPC473500
0.791 Intermediate Similarity NPC472025
0.7882 Intermediate Similarity NPC477349
0.7761 Intermediate Similarity NPC148424
0.775 Intermediate Similarity NPC21693
0.775 Intermediate Similarity NPC236649
0.7701 Intermediate Similarity NPC477348
0.7701 Intermediate Similarity NPC163409
0.7701 Intermediate Similarity NPC238264
0.7701 Intermediate Similarity NPC477345
0.7701 Intermediate Similarity NPC44682
0.7654 Intermediate Similarity NPC248415
0.7619 Intermediate Similarity NPC51662
0.7536 Intermediate Similarity NPC290179
0.7536 Intermediate Similarity NPC322855
0.7536 Intermediate Similarity NPC34877
0.7536 Intermediate Similarity NPC320032
0.7534 Intermediate Similarity NPC477756
0.7534 Intermediate Similarity NPC477751
0.7534 Intermediate Similarity NPC477764
0.7534 Intermediate Similarity NPC477752
0.7528 Intermediate Similarity NPC475241
0.7528 Intermediate Similarity NPC475540
0.7528 Intermediate Similarity NPC475525
0.7528 Intermediate Similarity NPC473765
0.7528 Intermediate Similarity NPC475164
0.7528 Intermediate Similarity NPC473605
0.7528 Intermediate Similarity NPC475375
0.7528 Intermediate Similarity NPC476066
0.7528 Intermediate Similarity NPC475593
0.75 Intermediate Similarity NPC6848
0.75 Intermediate Similarity NPC470657
0.747 Intermediate Similarity NPC288471
0.7463 Intermediate Similarity NPC469937
0.7463 Intermediate Similarity NPC53463
0.7463 Intermediate Similarity NPC320588
0.7463 Intermediate Similarity NPC303727
0.7463 Intermediate Similarity NPC23155
0.7432 Intermediate Similarity NPC477758
0.7432 Intermediate Similarity NPC477754
0.7432 Intermediate Similarity NPC477760
0.7432 Intermediate Similarity NPC477761
0.7432 Intermediate Similarity NPC477759
0.7432 Intermediate Similarity NPC32148
0.7412 Intermediate Similarity NPC31349
0.7381 Intermediate Similarity NPC83839
0.7361 Intermediate Similarity NPC268243
0.7313 Intermediate Similarity NPC107914
0.7313 Intermediate Similarity NPC67660
0.7313 Intermediate Similarity NPC165198
0.7313 Intermediate Similarity NPC242073
0.7313 Intermediate Similarity NPC246558
0.7313 Intermediate Similarity NPC157514
0.7313 Intermediate Similarity NPC89145
0.7313 Intermediate Similarity NPC58629
0.7313 Intermediate Similarity NPC269166
0.7313 Intermediate Similarity NPC145112
0.725 Intermediate Similarity NPC474003
0.725 Intermediate Similarity NPC110813
0.7209 Intermediate Similarity NPC314364
0.7204 Intermediate Similarity NPC42320
0.7204 Intermediate Similarity NPC188453
0.716 Intermediate Similarity NPC133377
0.7143 Intermediate Similarity NPC321873
0.7143 Intermediate Similarity NPC143446
0.7126 Intermediate Similarity NPC470009
0.7083 Intermediate Similarity NPC472026
0.7059 Intermediate Similarity NPC125253
0.7059 Intermediate Similarity NPC253975
0.7059 Intermediate Similarity NPC192025
0.7033 Intermediate Similarity NPC215570
0.7015 Intermediate Similarity NPC23134
0.7015 Intermediate Similarity NPC124963
0.7015 Intermediate Similarity NPC326533
0.7015 Intermediate Similarity NPC233726
0.7 Intermediate Similarity NPC320089
0.6979 Remote Similarity NPC469827
0.6944 Remote Similarity NPC470363
0.6882 Remote Similarity NPC472273
0.6842 Remote Similarity NPC476611
0.6837 Remote Similarity NPC126753
0.6837 Remote Similarity NPC287269
0.6812 Remote Similarity NPC323361
0.6812 Remote Similarity NPC130683
0.6771 Remote Similarity NPC310031
0.6771 Remote Similarity NPC80191
0.6768 Remote Similarity NPC469826
0.6768 Remote Similarity NPC207693
0.675 Remote Similarity NPC55652
0.6744 Remote Similarity NPC474266
0.6716 Remote Similarity NPC299781
0.6716 Remote Similarity NPC26253
0.6716 Remote Similarity NPC157193
0.6716 Remote Similarity NPC42503
0.6716 Remote Similarity NPC282143
0.6711 Remote Similarity NPC147292
0.6709 Remote Similarity NPC474078
0.6703 Remote Similarity NPC472197
0.6702 Remote Similarity NPC278506
0.67 Remote Similarity NPC228190
0.67 Remote Similarity NPC469825
0.67 Remote Similarity NPC22709

  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 NPC163812 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
0.8182 Intermediate Similarity NPD7329 Approved
0.7826 Intermediate Similarity NPD6123 Approved
0.7632 Intermediate Similarity NPD3181 Approved
0.7463 Intermediate Similarity NPD3728 Approved
0.7463 Intermediate Similarity NPD3730 Approved
0.7463 Intermediate Similarity NPD7346 Approved
0.7432 Intermediate Similarity NPD897 Approved
0.7432 Intermediate Similarity NPD898 Approved
0.7432 Intermediate Similarity NPD896 Approved
0.7313 Intermediate Similarity NPD892 Phase 3
0.7313 Intermediate Similarity NPD888 Phase 3
0.7313 Intermediate Similarity NPD891 Phase 3
0.7313 Intermediate Similarity NPD893 Approved
0.7313 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD2269 Approved
0.7015 Intermediate Similarity NPD904 Phase 3
0.7015 Intermediate Similarity NPD905 Approved
0.6812 Remote Similarity NPD894 Approved
0.6812 Remote Similarity NPD889 Approved
0.6812 Remote Similarity NPD895 Approved
0.6812 Remote Similarity NPD887 Approved
0.6761 Remote Similarity NPD2267 Suspended
0.6667 Remote Similarity NPD8961 Approved
0.6598 Remote Similarity NPD8139 Approved
0.6598 Remote Similarity NPD8084 Approved
0.6598 Remote Similarity NPD8085 Approved
0.6598 Remote Similarity NPD8086 Approved
0.6598 Remote Similarity NPD8138 Approved
0.6598 Remote Similarity NPD8082 Approved
0.6598 Remote Similarity NPD8083 Approved
0.6567 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6566 Remote Similarity NPD8393 Approved
0.6552 Remote Similarity NPD3669 Approved
0.6552 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6531 Remote Similarity NPD8275 Approved
0.6531 Remote Similarity NPD8276 Approved
0.65 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6465 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6465 Remote Similarity NPD8081 Approved
0.6442 Remote Similarity NPD8133 Approved
0.6438 Remote Similarity NPD369 Approved
0.6429 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7140 Approved
0.6429 Remote Similarity NPD7139 Approved
0.6373 Remote Similarity NPD6941 Approved
0.6364 Remote Similarity NPD7909 Approved
0.6337 Remote Similarity NPD8307 Discontinued
0.6337 Remote Similarity NPD8140 Approved
0.6322 Remote Similarity NPD1780 Approved
0.6322 Remote Similarity NPD1779 Approved
0.6275 Remote Similarity NPD6686 Approved
0.6269 Remote Similarity NPD9000 Phase 3
0.6269 Remote Similarity NPD8998 Phase 2
0.6269 Remote Similarity NPD8993 Phase 1
0.6269 Remote Similarity NPD8997 Approved
0.6269 Remote Similarity NPD8999 Phase 3
0.6216 Remote Similarity NPD8959 Approved
0.6214 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6214 Remote Similarity NPD8305 Approved
0.6214 Remote Similarity NPD8306 Approved
0.6154 Remote Similarity NPD8087 Discontinued
0.6119 Remote Similarity NPD2699 Approved
0.6105 Remote Similarity NPD1447 Phase 3
0.6105 Remote Similarity NPD1446 Phase 3
0.6095 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6087 Remote Similarity NPD8965 Approved
0.6087 Remote Similarity NPD8966 Approved
0.6082 Remote Similarity NPD6428 Approved
0.6081 Remote Similarity NPD73 Approved
0.6064 Remote Similarity NPD6698 Approved
0.6064 Remote Similarity NPD46 Approved
0.6027 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6026 Remote Similarity NPD847 Phase 1
0.6022 Remote Similarity NPD618 Clinical (unspecified phase)
0.5963 Remote Similarity NPD8295 Clinical (unspecified phase)
0.596 Remote Similarity NPD2255 Approved
0.5946 Remote Similarity NPD8347 Approved
0.5946 Remote Similarity NPD8345 Approved
0.5946 Remote Similarity NPD8346 Approved
0.5938 Remote Similarity NPD8171 Discontinued
0.5893 Remote Similarity NPD8515 Approved
0.5893 Remote Similarity NPD8513 Phase 3
0.5893 Remote Similarity NPD8516 Approved
0.5893 Remote Similarity NPD8517 Approved
0.589 Remote Similarity NPD9036 Phase 3
0.589 Remote Similarity NPD9035 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1810 Approved
0.5882 Remote Similarity NPD1811 Approved
0.5865 Remote Similarity NPD6412 Phase 2
0.5859 Remote Similarity NPD881 Approved
0.5833 Remote Similarity NPD1399 Approved
0.5833 Remote Similarity NPD1400 Approved
0.5821 Remote Similarity NPD8788 Approved
0.5818 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5795 Remote Similarity NPD4802 Phase 2
0.5795 Remote Similarity NPD4238 Approved
0.5789 Remote Similarity NPD3716 Discontinued
0.5789 Remote Similarity NPD8328 Phase 3
0.5784 Remote Similarity NPD8300 Approved
0.5784 Remote Similarity NPD8301 Approved
0.5727 Remote Similarity NPD6940 Discontinued
0.5673 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5673 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5672 Remote Similarity NPD2270 Approved
0.567 Remote Similarity NPD7983 Approved
0.5648 Remote Similarity NPD2690 Discontinued
0.5644 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5632 Remote Similarity NPD376 Approved
0.5632 Remote Similarity NPD11 Approved
0.5614 Remote Similarity NPD8274 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