Structure

Physi-Chem Properties

Molecular Weight:  150.05
Volume:  136.351
LogP:  -2.039
LogD:  -2.446
LogS:  -0.108
# Rotatable Bonds:  4
TPSA:  97.99
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.348
Synthetic Accessibility Score:  3.657
Fsp3:  0.8
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:  -5.229
MDCK Permeability:  0.006404850631952286
Pgp-inhibitor:  0.009
Pgp-substrate:  0.042
Human Intestinal Absorption (HIA):  0.062
20% Bioavailability (F20%):  0.843
30% Bioavailability (F30%):  0.762

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.416
Plasma Protein Binding (PPB):  10.672369003295898%
Volume Distribution (VD):  0.891
Pgp-substrate:  82.8111801147461%

ADMET: Metabolism

CYP1A2-inhibitor:  0.011
CYP1A2-substrate:  0.046
CYP2C19-inhibitor:  0.01
CYP2C19-substrate:  0.058
CYP2C9-inhibitor:  0.002
CYP2C9-substrate:  0.071
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.107
CYP3A4-inhibitor:  0.004
CYP3A4-substrate:  0.028

ADMET: Excretion

Clearance (CL):  1.263
Half-life (T1/2):  0.916

ADMET: Toxicity

hERG Blockers:  0.067
Human Hepatotoxicity (H-HT):  0.144
Drug-inuced Liver Injury (DILI):  0.781
AMES Toxicity:  0.061
Rat Oral Acute Toxicity:  0.028
Maximum Recommended Daily Dose:  0.004
Skin Sensitization:  0.109
Carcinogencity:  0.008
Eye Corrosion:  0.004
Eye Irritation:  0.147
Respiratory Toxicity:  0.027

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  Natural Product: NPC270088

Natural Product ID:  NPC270088
Common Name*:   (2S,3R,4R)-2,3,4,5-Tetrahydroxypentanal
IUPAC Name:   (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
Synonyms:  
Standard InCHIKey:  PYMYPHUHKUWMLA-WDCZJNDASA-N
Standard InCHI:  InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
SMILES:  C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL500808
PubChem CID:   66308
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0001540] Monosaccharides
            • [CHEMONTID:0001497] Pentoses

*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
NPO28778 Eucalyptus viminalis Species Myrtaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/BF00579992]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO8462 Ligulariopsis shichuana Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[12027747]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[12350137]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota rhizome n.a. n.a. PMID[12617587]
NPO9470 Neamphius huxleyi Species n.a. Eukaryota n.a. n.a. n.a. PMID[15332865]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota aerial parts n.a. n.a. PMID[19299148]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. leaf n.a. PMID[22210168]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. stem n.a. PMID[22210168]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[23153397]
NPO9470 Neamphius huxleyi Species n.a. Eukaryota n.a. Australia n.a. PMID[23215348]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. leaf n.a. PMID[23901173]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[26434122]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[2691636]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota Leaves n.a. n.a. PMID[2691636]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[28068085]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. PMID[30892891]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9584408]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO22287 Colocasia esculenta Species Araceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome Essent. Oil n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO22287 Colocasia esculenta Species Araceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO22287 Colocasia esculenta Species Araceae Eukaryota n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO67 Fructus mori n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28778 Eucalyptus viminalis Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9857 Saussurea medusa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16309 Semen astragali complanati n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO27403 Aralia taibaiensis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12126.1 Coix lacryma- jobi var. ma - yuen Varieties Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO67 Fructus mori n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9857 Saussurea medusa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28778 Eucalyptus viminalis Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28778 Eucalyptus viminalis Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2865 Abrus precatorius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7404 Spongia nitens Species Spongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1057 Erythraea ramosissima n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO7835 Anatis ocellata Species Coccinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28778 Eucalyptus viminalis Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27403 Aralia taibaiensis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22287 Colocasia esculenta Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9857 Saussurea medusa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9470 Neamphius huxleyi Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8462 Ligulariopsis shichuana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2865 Abrus precatorius 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
NPO24124 NPC270088 Other Rhizome 1000 1000 1000 mg/100g Database [DUKE]
NPO22287 NPC270088 Raw Root 588 320 856 mg/100g Database [DUKE]

☑ 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
NPT2 Others Unspecified Potency n.a. 2169 nM PubChem BioAssay data set

☑ 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 NPC270088 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
0.8605 High Similarity NPC313565
0.8605 High Similarity NPC259982
0.8605 High Similarity NPC228782
0.8478 Intermediate Similarity NPC172086
0.8478 Intermediate Similarity NPC247546
0.814 Intermediate Similarity NPC320331
0.7955 Intermediate Similarity NPC35661
0.7826 Intermediate Similarity NPC38891
0.7826 Intermediate Similarity NPC242655
0.78 Intermediate Similarity NPC277878
0.7647 Intermediate Similarity NPC323401
0.7647 Intermediate Similarity NPC19676
0.7647 Intermediate Similarity NPC196612
0.7556 Intermediate Similarity NPC97444
0.7556 Intermediate Similarity NPC24751
0.7556 Intermediate Similarity NPC100742
0.7556 Intermediate Similarity NPC192402
0.7556 Intermediate Similarity NPC19044
0.7556 Intermediate Similarity NPC121018
0.75 Intermediate Similarity NPC6883
0.7222 Intermediate Similarity NPC3547
0.72 Intermediate Similarity NPC46254
0.7091 Intermediate Similarity NPC220922
0.7091 Intermediate Similarity NPC293692
0.7073 Intermediate Similarity NPC261351
0.6863 Remote Similarity NPC293378
0.6863 Remote Similarity NPC328954
0.6842 Remote Similarity NPC323945
0.6724 Remote Similarity NPC320296
0.6667 Remote Similarity NPC149070
0.6667 Remote Similarity NPC127074
0.6667 Remote Similarity NPC187058
0.6667 Remote Similarity NPC197207
0.6667 Remote Similarity NPC182541
0.6667 Remote Similarity NPC65985
0.6607 Remote Similarity NPC198377
0.6531 Remote Similarity NPC319680
0.65 Remote Similarity NPC258690
0.65 Remote Similarity NPC317651
0.6491 Remote Similarity NPC61567
0.6444 Remote Similarity NPC159089
0.6444 Remote Similarity NPC5505
0.6429 Remote Similarity NPC60830
0.6429 Remote Similarity NPC68743
0.6379 Remote Similarity NPC179624
0.6341 Remote Similarity NPC33415
0.6341 Remote Similarity NPC301586
0.6222 Remote Similarity NPC293908
0.6222 Remote Similarity NPC250870
0.6222 Remote Similarity NPC191084
0.6222 Remote Similarity NPC66052
0.6222 Remote Similarity NPC325034
0.6222 Remote Similarity NPC86412
0.6222 Remote Similarity NPC192065
0.6222 Remote Similarity NPC168052
0.617 Remote Similarity NPC328950
0.6098 Remote Similarity NPC320326
0.6094 Remote Similarity NPC32148
0.6042 Remote Similarity NPC222792
0.6042 Remote Similarity NPC316217
0.6 Remote Similarity NPC17935
0.5833 Remote Similarity NPC128713
0.5814 Remote Similarity NPC270334
0.58 Remote Similarity NPC325307
0.58 Remote Similarity NPC322956
0.5745 Remote Similarity NPC1037
0.5741 Remote Similarity NPC200618
0.5741 Remote Similarity NPC131770
0.5714 Remote Similarity NPC88898
0.5714 Remote Similarity NPC106216
0.5686 Remote Similarity NPC310220
0.5682 Remote Similarity NPC198126
0.5667 Remote Similarity NPC43169
0.5667 Remote Similarity NPC93861
0.5667 Remote Similarity NPC327895
0.5667 Remote Similarity NPC112224
0.566 Remote Similarity NPC133771
0.5652 Remote Similarity NPC127142
0.5625 Remote Similarity NPC317945
0.5606 Remote Similarity NPC53879
0.5606 Remote Similarity NPC57788
0.56 Remote Similarity NPC266553
0.56 Remote Similarity NPC88278
0.56 Remote Similarity NPC227707
0.56 Remote Similarity NPC111882
0.56 Remote Similarity NPC102981
0.56 Remote Similarity NPC99573

  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 NPC270088 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
0.8723 High Similarity NPD9001 Clinical (unspecified phase)
0.8723 High Similarity NPD9002 Approved
0.8478 Intermediate Similarity NPD9003 Clinical (unspecified phase)
0.8478 Intermediate Similarity NPD9004 Approved
0.8478 Intermediate Similarity NPD9005 Phase 3
0.8298 Intermediate Similarity NPD8964 Approved
0.78 Intermediate Similarity NPD9011 Approved
0.78 Intermediate Similarity NPD72 Approved
0.78 Intermediate Similarity NPD9008 Approved
0.78 Intermediate Similarity NPD66 Approved
0.78 Intermediate Similarity NPD9010 Approved
0.78 Intermediate Similarity NPD9009 Approved
0.78 Intermediate Similarity NPD64 Approved
0.78 Intermediate Similarity NPD65 Approved
0.78 Intermediate Similarity NPD8960 Approved
0.78 Intermediate Similarity NPD9007 Approved
0.7556 Intermediate Similarity NPD8599 Approved
0.7556 Intermediate Similarity NPD8602 Approved
0.7556 Intermediate Similarity NPD8601 Approved
0.7556 Intermediate Similarity NPD8604 Approved
0.7556 Intermediate Similarity NPD8598 Approved
0.7556 Intermediate Similarity NPD8600 Approved
0.7556 Intermediate Similarity NPD8605 Approved
0.7556 Intermediate Similarity NPD8603 Approved
0.7222 Intermediate Similarity NPD73 Approved
0.7091 Intermediate Similarity NPD8959 Approved
0.6863 Remote Similarity NPD71 Approved
0.6863 Remote Similarity NPD9126 Approved
0.6863 Remote Similarity NPD9129 Approved
0.6667 Remote Similarity NPD9127 Approved
0.6667 Remote Similarity NPD9128 Approved
0.6667 Remote Similarity NPD9122 Approved
0.6667 Remote Similarity NPD109 Approved
0.6667 Remote Similarity NPD9130 Phase 3
0.6667 Remote Similarity NPD9121 Approved
0.6667 Remote Similarity NPD70 Approved
0.6667 Remote Similarity NPD108 Approved
0.6667 Remote Similarity NPD9123 Approved
0.6667 Remote Similarity NPD9125 Approved
0.6667 Remote Similarity NPD9124 Approved
0.6667 Remote Similarity NPD8814 Phase 3
0.65 Remote Similarity NPD8961 Approved
0.6341 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6222 Remote Similarity NPD9053 Approved
0.6222 Remote Similarity NPD9051 Approved
0.6222 Remote Similarity NPD9052 Approved
0.6167 Remote Similarity NPD9120 Clinical (unspecified phase)
0.6119 Remote Similarity NPD3181 Approved
0.6094 Remote Similarity NPD898 Approved
0.6094 Remote Similarity NPD896 Approved
0.6094 Remote Similarity NPD897 Approved
0.5833 Remote Similarity NPD8976 Approved
0.5833 Remote Similarity NPD8977 Phase 3
0.5821 Remote Similarity NPD9446 Approved
0.5682 Remote Similarity NPD8618 Approved
0.56 Remote Similarity NPD8995 Clinical (unspecified phase)
0.56 Remote Similarity NPD8996 Phase 3

  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