Structure

Physi-Chem Properties

Molecular Weight:  180.06
Volume:  156.517
LogP:  -3.057
LogD:  -2.328
LogS:  -0.353
# Rotatable Bonds:  0
TPSA:  121.38
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  1
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.227
Synthetic Accessibility Score:  1.714
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:  -5.334
MDCK Permeability:  0.01187429204583168
Pgp-inhibitor:  0.0
Pgp-substrate:  0.323
Human Intestinal Absorption (HIA):  0.974
20% Bioavailability (F20%):  0.972
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.693
Plasma Protein Binding (PPB):  12.301480293273926%
Volume Distribution (VD):  0.834
Pgp-substrate:  59.979862213134766%

ADMET: Metabolism

CYP1A2-inhibitor:  0.175
CYP1A2-substrate:  0.027
CYP2C19-inhibitor:  0.012
CYP2C19-substrate:  0.057
CYP2C9-inhibitor:  0.002
CYP2C9-substrate:  0.173
CYP2D6-inhibitor:  0.005
CYP2D6-substrate:  0.146
CYP3A4-inhibitor:  0.004
CYP3A4-substrate:  0.008

ADMET: Excretion

Clearance (CL):  1.72
Half-life (T1/2):  0.652

ADMET: Toxicity

hERG Blockers:  0.191
Human Hepatotoxicity (H-HT):  0.027
Drug-inuced Liver Injury (DILI):  0.017
AMES Toxicity:  0.038
Rat Oral Acute Toxicity:  0.001
Maximum Recommended Daily Dose:  0.002
Skin Sensitization:  0.02
Carcinogencity:  0.003
Eye Corrosion:  0.003
Eye Irritation:  0.815
Respiratory Toxicity:  0.02

Download Data

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

  Natural Product: NPC88278

Natural Product ID:  NPC88278
Common Name*:   Inositol
IUPAC Name:   n.a.
Synonyms:   Cyclohexanehexol; Inositol; Meso-Inositol
Standard InCHIKey:  CDAISMWEOUEBRE-GPIVLXJGSA-N
Standard InCHI:  InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
SMILES:  O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1222251
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000129] Alcohols and polyols
          • [CHEMONTID:0001661] Secondary alcohols
            • [CHEMONTID:0002647] Cyclohexanols

*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

☑ 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
NPT1727 Individual Protein Acrosin Homo sapiens Inhibition = 30.0 % PMID[550369]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 10000.0 nM PMID[550372]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 153815.46 nM PMID[550378]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 56623.93 nM PMID[550378]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 100.0 nM PMID[550378]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 1698.24 nM PMID[550378]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 1000000.0 nM PMID[550378]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 18837.5 nM PMID[550380]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 14963.1 nM PMID[550380]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 11220.2 nM PMID[550381]
NPT2 Others Unspecified Potency n.a. 23710.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26832.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 432.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 600.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT27 Others Unspecified k cat = 13.3 s-1 PMID[550366]
NPT27 Others Unspecified Km = 580000.0 nM PMID[550366]
NPT27 Others Unspecified k cat/Km = 23100.0 M-1 s-1 PMID[550366]
NPT2 Others Unspecified IC50 = 10000.0 nM PMID[550368]
NPT2 Others Unspecified Activity = 18.0 % PMID[550368]
NPT2 Others Unspecified Activity = 22.0 % PMID[550368]
NPT2 Others Unspecified Km ~ 1.5 n.a. PMID[550370]
NPT22457 SINGLE PROTEIN Alpha 1,4 galactosyltransferase Neisseria meningitidis Kcat/Km = 0.2 /mM/min PMID[550371]
NPT20596 PHENOTYPE Hepatotoxicity n.a. DILI positive/negative = 0.0 n.a. PMID[550377]
NPT2 Others Unspecified AC50 n.a. 8912.5 nM PMID[550382]
NPT2 Others Unspecified Ac50 n.a. 2.239 uM PMID[550382]
NPT2 Others Unspecified Ac50 n.a. 8.913 uM PMID[550382]
NPT2 Others Unspecified Ac50 n.a. 0.7079 uM PMID[550382]
NPT2 Others Unspecified AC50 n.a. 2238.7 nM PMID[550382]
NPT2 Others Unspecified AC50 n.a. 707.9 nM PMID[550382]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -5.89 % PMID[550383]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.1465 n.a. PMID[550384]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 21.75 % PMID[550385]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 28.68 % PMID[550386]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.07 % PMID[550387]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.13 % PMID[550388]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[550389]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[550389]
NPT27807 SINGLE PROTEIN Phosphatidylinositol synthase Mus musculus Formation = 100.0 % PMID[550370]

☑ 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 NPC88278 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 NPC102981
1.0 High Similarity NPC227707
1.0 High Similarity NPC111882
1.0 High Similarity NPC99573
0.9024 High Similarity NPC207656
0.9024 High Similarity NPC107091
0.8649 High Similarity NPC86412
0.8649 High Similarity NPC325034
0.8649 High Similarity NPC66052
0.8649 High Similarity NPC293908
0.8649 High Similarity NPC192065
0.8605 High Similarity NPC314613
0.8605 High Similarity NPC88638
0.8222 Intermediate Similarity NPC325822
0.8222 Intermediate Similarity NPC61270
0.8049 Intermediate Similarity NPC266553
0.7838 Intermediate Similarity NPC197207
0.7838 Intermediate Similarity NPC127074
0.7838 Intermediate Similarity NPC182541
0.7838 Intermediate Similarity NPC187058
0.7838 Intermediate Similarity NPC149070
0.7708 Intermediate Similarity NPC278465
0.7708 Intermediate Similarity NPC322803
0.7708 Intermediate Similarity NPC321102
0.7708 Intermediate Similarity NPC325153
0.75 Intermediate Similarity NPC320240
0.75 Intermediate Similarity NPC70756
0.7347 Intermediate Similarity NPC244869
0.7347 Intermediate Similarity NPC300235
0.7347 Intermediate Similarity NPC476136
0.7347 Intermediate Similarity NPC476149
0.7174 Intermediate Similarity NPC69445
0.7174 Intermediate Similarity NPC165846
0.7174 Intermediate Similarity NPC176017
0.7174 Intermediate Similarity NPC285364
0.7174 Intermediate Similarity NPC21209
0.7174 Intermediate Similarity NPC255377
0.7174 Intermediate Similarity NPC92246
0.7174 Intermediate Similarity NPC289758
0.7174 Intermediate Similarity NPC73906
0.7174 Intermediate Similarity NPC199857
0.7111 Intermediate Similarity NPC29721
0.7027 Intermediate Similarity NPC33415
0.7027 Intermediate Similarity NPC301586
0.7027 Intermediate Similarity NPC325345
0.7021 Intermediate Similarity NPC277475
0.7021 Intermediate Similarity NPC321087
0.6875 Remote Similarity NPC318700
0.6875 Remote Similarity NPC14144
0.6875 Remote Similarity NPC188428
0.6852 Remote Similarity NPC182903
0.6757 Remote Similarity NPC320326
0.6735 Remote Similarity NPC157193
0.6735 Remote Similarity NPC282143
0.6735 Remote Similarity NPC299781
0.6735 Remote Similarity NPC42503
0.6727 Remote Similarity NPC174485
0.6667 Remote Similarity NPC230789
0.6667 Remote Similarity NPC252918
0.66 Remote Similarity NPC323574
0.6545 Remote Similarity NPC476209
0.6531 Remote Similarity NPC247546
0.6531 Remote Similarity NPC112363
0.6531 Remote Similarity NPC172086
0.6522 Remote Similarity NPC86191
0.6522 Remote Similarity NPC213159
0.6522 Remote Similarity NPC298699
0.6522 Remote Similarity NPC317182
0.6522 Remote Similarity NPC134252
0.6522 Remote Similarity NPC291502
0.6471 Remote Similarity NPC326533
0.6471 Remote Similarity NPC124963
0.6471 Remote Similarity NPC23134
0.6471 Remote Similarity NPC233726
0.64 Remote Similarity NPC82512
0.625 Remote Similarity NPC240994
0.6226 Remote Similarity NPC242073
0.6226 Remote Similarity NPC323361
0.6226 Remote Similarity NPC269166
0.6226 Remote Similarity NPC58629
0.6226 Remote Similarity NPC145112
0.6226 Remote Similarity NPC157514
0.6226 Remote Similarity NPC317501
0.6226 Remote Similarity NPC246558
0.6226 Remote Similarity NPC130683
0.6226 Remote Similarity NPC314821
0.6226 Remote Similarity NPC317626
0.6226 Remote Similarity NPC89145
0.6226 Remote Similarity NPC67660
0.6226 Remote Similarity NPC165198
0.6226 Remote Similarity NPC107914
0.6216 Remote Similarity NPC213764
0.619 Remote Similarity NPC227267
0.617 Remote Similarity NPC320189
0.617 Remote Similarity NPC228782
0.617 Remote Similarity NPC259982
0.617 Remote Similarity NPC313565
0.6154 Remote Similarity NPC329095
0.6111 Remote Similarity NPC303727
0.6053 Remote Similarity NPC560
0.6038 Remote Similarity NPC277878
0.6038 Remote Similarity NPC103672
0.6038 Remote Similarity NPC320043
0.6 Remote Similarity NPC94897
0.6 Remote Similarity NPC110884
0.5968 Remote Similarity NPC179823
0.5968 Remote Similarity NPC57788
0.5968 Remote Similarity NPC53879
0.5946 Remote Similarity NPC199270
0.5946 Remote Similarity NPC157340
0.5926 Remote Similarity NPC196612
0.5918 Remote Similarity NPC62014
0.5893 Remote Similarity NPC148424
0.5818 Remote Similarity NPC327257
0.5789 Remote Similarity NPC219040
0.5789 Remote Similarity NPC88887
0.5789 Remote Similarity NPC140389
0.5789 Remote Similarity NPC220922
0.5789 Remote Similarity NPC472025
0.5789 Remote Similarity NPC232554
0.5789 Remote Similarity NPC275462
0.575 Remote Similarity NPC159845
0.5714 Remote Similarity NPC267243
0.5714 Remote Similarity NPC122962
0.5692 Remote Similarity NPC321873
0.569 Remote Similarity NPC290179
0.569 Remote Similarity NPC34877
0.569 Remote Similarity NPC317023
0.569 Remote Similarity NPC322855
0.569 Remote Similarity NPC320032
0.569 Remote Similarity NPC170172
0.5641 Remote Similarity NPC252154
0.5614 Remote Similarity NPC3547
0.56 Remote Similarity NPC38891
0.56 Remote Similarity NPC270088
0.56 Remote Similarity NPC242655

  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 NPC88278 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
1.0 High Similarity NPD8996 Phase 3
1.0 High Similarity NPD8995 Clinical (unspecified phase)
0.9024 High Similarity NPD9219 Approved
0.9024 High Similarity NPD9218 Clinical (unspecified phase)
0.8649 High Similarity NPD9051 Approved
0.8649 High Similarity NPD9052 Approved
0.8649 High Similarity NPD9053 Approved
0.8222 Intermediate Similarity NPD9061 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD8814 Phase 3
0.7273 Intermediate Similarity NPD8957 Approved
0.7273 Intermediate Similarity NPD8958 Phase 2
0.7174 Intermediate Similarity NPD8999 Phase 3
0.7174 Intermediate Similarity NPD8997 Approved
0.7174 Intermediate Similarity NPD8998 Phase 2
0.7174 Intermediate Similarity NPD8993 Phase 1
0.7174 Intermediate Similarity NPD8994 Approved
0.7174 Intermediate Similarity NPD9000 Phase 3
0.7111 Intermediate Similarity NPD9006 Approved
0.7027 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD8549 Clinical (unspecified phase)
0.6875 Remote Similarity NPD8965 Approved
0.6875 Remote Similarity NPD9065 Phase 3
0.6875 Remote Similarity NPD8966 Approved
0.6744 Remote Similarity NPD8976 Approved
0.6744 Remote Similarity NPD8977 Phase 3
0.6531 Remote Similarity NPD9005 Phase 3
0.6531 Remote Similarity NPD9139 Approved
0.6531 Remote Similarity NPD9003 Clinical (unspecified phase)
0.6531 Remote Similarity NPD9004 Approved
0.6522 Remote Similarity NPD8788 Approved
0.6471 Remote Similarity NPD8991 Phase 1
0.6471 Remote Similarity NPD905 Approved
0.6471 Remote Similarity NPD904 Phase 3
0.6226 Remote Similarity NPD889 Approved
0.6226 Remote Similarity NPD9036 Phase 3
0.6226 Remote Similarity NPD895 Approved
0.6226 Remote Similarity NPD890 Clinical (unspecified phase)
0.6226 Remote Similarity NPD887 Approved
0.6226 Remote Similarity NPD891 Phase 3
0.6226 Remote Similarity NPD893 Approved
0.6226 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6226 Remote Similarity NPD892 Phase 3
0.6226 Remote Similarity NPD888 Phase 3
0.6226 Remote Similarity NPD894 Approved
0.6154 Remote Similarity NPD9001 Clinical (unspecified phase)
0.6154 Remote Similarity NPD9002 Approved
0.6038 Remote Similarity NPD9010 Approved
0.6038 Remote Similarity NPD9049 Discontinued
0.6038 Remote Similarity NPD72 Approved
0.6038 Remote Similarity NPD8960 Approved
0.6038 Remote Similarity NPD66 Approved
0.6038 Remote Similarity NPD9011 Approved
0.6038 Remote Similarity NPD9009 Approved
0.6038 Remote Similarity NPD64 Approved
0.6038 Remote Similarity NPD2269 Approved
0.6038 Remote Similarity NPD65 Approved
0.6038 Remote Similarity NPD9008 Approved
0.6038 Remote Similarity NPD9050 Approved
0.6038 Remote Similarity NPD9007 Approved
0.5946 Remote Similarity NPD8226 Approved
0.5789 Remote Similarity NPD8959 Approved
0.5769 Remote Similarity NPD8964 Approved
0.5738 Remote Similarity NPD371 Approved
0.5692 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5614 Remote Similarity NPD2267 Suspended
0.5614 Remote Similarity NPD73 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