Natural Product: NPC68670

Natural Product IDNPC68670
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 SOSLMHZOJATCCP-QNGDYPQESA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 44258913
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0001111] Flavonoid glycosides
          • [CHEMONTID:0001583] Flavonoid O-glycosides
            • [CHEMONTID:0003531] Flavonoid-3-O-glycosides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey SOSLMHZOJATCCP-QNGDYPQESA-N
Standard InCHI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8?,15-,17?,18-,21-/m0/s1
SMILES CC1[C@@H](C([C@@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   432.11 Volume:   404.357
?
Van der Waals volume.
Dense:   1.069 LogP:   1.217
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   1.404
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.827
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   3.0 Rigid Bonds:   24.0
TPSA:   170.05
?
Topological Polar Surface Area.
 H-Bond Acceptor:   10.0
H-Bond Donor:   6.0 Rings:   4.0
Heavy Atoms:   10.0

MedChem Properties

QED Drug-Likeness Score:   0.348 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   3.883 Fsp3:   0.286
MCE-18:   87.63
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Rejected GSK Rule:   Accepted
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.606 Fluc inhibitor:   0.248
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.926
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.891
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.191 Promiscuous compounds:   0.487

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -6.269 MDCK Permeability:   -5.121
Pgp-inhibitor:   0.0 Pgp-substrate:   0.849
PAMPA:   0.998
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.0
20% Bioavailability (F20%):   0.016 30% Bioavailability (F30%):   0.253
50% Bioavailability (F50%):   0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.0 MRP1:   0.063
Plasma Protein Binding (PPB):   88.415% Volume Distribution (VD):   -0.018
Fu: 11.607%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.925
OATP1B3 inhibitor:   0.948 BCRP inhibitor:   0.808
BSEP inhibitor:   0.986

ADMET: Metabolism

CYP1A2-inhibitor:   0.02 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.0 CYP2C19-substrate:   0.006
CYP2C9-inhibitor:   0.008 CYP2C9-substrate:   0.002
CYP2D6-inhibitor:   0.106 CYP2D6-substrate:   0.767
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.002
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   1.0
HLM stability:   0.985
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  3.435 Half-life (T1/2):  3.536

ADMET: Toxicity

hERG Blockers:  0.048 hERG Blockers (10um):  0.495
Human Hepatotoxicity (H-HT):  0.379 Drug-induced Liver Injury (DILI):  0.332
AMES Toxicity:  0.455 Rat Oral Acute Toxicity:  0.254
Maximum Recommended Daily Dose:  0.608 Skin Sensitization:  0.554
Carcinogencity:  0.139 Eye Corrosion:  0.002
Eye Irritation:  0.943 Respiratory Toxicity:  0.194
Drug-induced Neurotoxicity:  0.019 Ototoxicity:  0.632
Hematotoxicity:  0.028 Drug-induced Nephrotoxicity:  0.027
Genotoxicity:  0.827 RPMI-8226 Immunitoxicity:  0.056
A549 Cytotoxicity:  0.108 Hek293 Cytotoxicity:  0.703
BCF:   0.703
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   3.366
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.627
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.903
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. DOI[10.5897/AJB11.1524]
NPO25302 Viola philippica Species Violaceae Eukaryota n.a. n.a. n.a. PMID[14519932]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29953 Bombax malabaricum Species Malvaceae Eukaryota n.a. n.a. n.a. PMID[17764148]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. pericarp n.a. PMID[18496782]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[25466114]
NPO30786 Viola yedoensis Species Violaceae Eukaryota n.a. leaf n.a. PMID[25562805]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Flowers n.a. n.a. PMID[28737396]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[29099182]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[32456033]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[36431782]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[37570937]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. Database[Article]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25302 Viola philippica Species Violaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30786 Viola yedoensis Species Violaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20518 Polygala chinensis Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29953 Bombax malabaricum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Embryo n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29953 Bombax malabaricum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20518 Polygala chinensis Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30786 Viola yedoensis Species Violaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20518 Polygala chinensis Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25302 Viola philippica Species Violaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20518 Polygala chinensis Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30786 Viola yedoensis Species Violaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29953 Bombax malabaricum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25302 Viola philippica Species Violaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25302 Viola philippica Species Violaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20518 Polygala chinensis Species Polygalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18674 Juglans regia Species Juglandaceae 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 Organism Name 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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC68670 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC111929
1.0 High Similarity NPC320283
1.0 High Similarity NPC41121
0.8955 High Similarity NPC127546
0.8955 High Similarity NPC57625
0.8955 High Similarity NPC173637
0.8955 High Similarity NPC317489
0.8955 High Similarity NPC223424
0.8955 High Similarity NPC600591
0.8406 Intermediate Similarity NPC77672
0.8406 Intermediate Similarity NPC133671
0.8406 Intermediate Similarity NPC135391
0.8406 Intermediate Similarity NPC78263
0.8406 Intermediate Similarity NPC250069
0.8261 Intermediate Similarity NPC135599
0.8261 Intermediate Similarity NPC73855
0.8261 Intermediate Similarity NPC113968
0.8261 Intermediate Similarity NPC328940
0.8261 Intermediate Similarity NPC277174
0.8261 Intermediate Similarity NPC606877
0.8219 Intermediate Similarity NPC223747
0.8158 Intermediate Similarity NPC173582
0.8158 Intermediate Similarity NPC265885
0.8158 Intermediate Similarity NPC181465
0.8158 Intermediate Similarity NPC215710
0.8158 Intermediate Similarity NPC473438
0.8158 Intermediate Similarity NPC253788
0.8028 Intermediate Similarity NPC265530
0.7971 Intermediate Similarity NPC288084
0.7945 Intermediate Similarity NPC219904
0.7887 Intermediate Similarity NPC249281
0.7671 Intermediate Similarity NPC46420
0.7632 Intermediate Similarity NPC476215
0.7571 Intermediate Similarity NPC54802
0.7571 Intermediate Similarity NPC197304
0.7534 Intermediate Similarity NPC145038
0.7534 Intermediate Similarity NPC56077
0.7534 Intermediate Similarity NPC281131
0.7534 Intermediate Similarity NPC253662
0.7534 Intermediate Similarity NPC179950
0.7534 Intermediate Similarity NPC88789
0.7534 Intermediate Similarity NPC491374
0.7467 Intermediate Similarity NPC159579
0.7375 Intermediate Similarity NPC203259
0.7375 Intermediate Similarity NPC33054
0.7375 Intermediate Similarity NPC176740
0.7375 Intermediate Similarity NPC471725
0.7375 Intermediate Similarity NPC134532
0.7375 Intermediate Similarity NPC602582
0.7342 Intermediate Similarity NPC471079
0.7342 Intermediate Similarity NPC139320
0.7297 Intermediate Similarity NPC64305
0.7273 Intermediate Similarity NPC116458
0.7273 Intermediate Similarity NPC246943
0.725 Intermediate Similarity NPC163242
0.725 Intermediate Similarity NPC272068
0.7237 Intermediate Similarity NPC175107
0.7237 Intermediate Similarity NPC129217
0.7179 Intermediate Similarity NPC276377
0.716 Intermediate Similarity NPC605592
0.7123 Intermediate Similarity NPC67037
0.7123 Intermediate Similarity NPC255615
0.7105 Intermediate Similarity NPC216496
0.7105 Intermediate Similarity NPC472459
0.7089 Intermediate Similarity NPC116864
0.7089 Intermediate Similarity NPC244776
0.7073 Intermediate Similarity NPC129264
0.6988 Remote Similarity NPC470125
0.6974 Remote Similarity NPC305811
0.6962 Remote Similarity NPC203050
0.6962 Remote Similarity NPC225434
0.6962 Remote Similarity NPC66087
0.6933 Remote Similarity NPC19388
0.6933 Remote Similarity NPC240431
0.6933 Remote Similarity NPC55786
0.6905 Remote Similarity NPC12013
0.6905 Remote Similarity NPC11432
0.6905 Remote Similarity NPC477613
0.6875 Remote Similarity NPC95866
0.686 Remote Similarity NPC476472
0.686 Remote Similarity NPC294815
0.686 Remote Similarity NPC16194
0.6829 Remote Similarity NPC39834
0.6824 Remote Similarity NPC270448
0.6795 Remote Similarity NPC60735
0.6795 Remote Similarity NPC26230
0.6757 Remote Similarity NPC276222
0.6757 Remote Similarity NPC274618
0.6757 Remote Similarity NPC118284
0.6757 Remote Similarity NPC608147
0.6753 Remote Similarity NPC52550
0.6753 Remote Similarity NPC271692
0.675 Remote Similarity NPC170052
0.675 Remote Similarity NPC135846
0.6747 Remote Similarity NPC150164
0.6742 Remote Similarity NPC203145
0.6709 Remote Similarity NPC85707
0.6709 Remote Similarity NPC120099
0.6667 Remote Similarity NPC85751
0.6667 Remote Similarity NPC325555
0.6667 Remote Similarity NPC19240
0.6667 Remote Similarity NPC189564
0.6667 Remote Similarity NPC226304
0.6667 Remote Similarity NPC186816
0.6628 Remote Similarity NPC473327
0.6627 Remote Similarity NPC471748
0.6627 Remote Similarity NPC67326
0.6623 Remote Similarity NPC297987
0.6591 Remote Similarity NPC221342
0.6591 Remote Similarity NPC476470
0.6588 Remote Similarity NPC153755
0.6582 Remote Similarity NPC48093
0.6548 Remote Similarity NPC65563
0.6548 Remote Similarity NPC470949
0.6548 Remote Similarity NPC155877
0.6548 Remote Similarity NPC156869
0.6538 Remote Similarity NPC27640
0.6538 Remote Similarity NPC488080
0.6538 Remote Similarity NPC169977
0.6533 Remote Similarity NPC34531
0.6528 Remote Similarity NPC268668
0.6517 Remote Similarity NPC602448
0.6506 Remote Similarity NPC29958
0.65 Remote Similarity NPC224530
0.6471 Remote Similarity NPC473571
0.6471 Remote Similarity NPC110941
0.6444 Remote Similarity NPC214621
0.6444 Remote Similarity NPC34267
0.6437 Remote Similarity NPC104883
0.6437 Remote Similarity NPC72016
0.6437 Remote Similarity NPC488679
0.6429 Remote Similarity NPC470405
0.642 Remote Similarity NPC605784
0.641 Remote Similarity NPC8573
0.6395 Remote Similarity NPC296018
0.6364 Remote Similarity NPC103342
0.631 Remote Similarity NPC609888
0.6296 Remote Similarity NPC259957
0.6296 Remote Similarity NPC609478
0.6289 Remote Similarity NPC474522
0.6282 Remote Similarity NPC104677
0.625 Remote Similarity NPC122467
0.625 Remote Similarity NPC59534
0.625 Remote Similarity NPC37668
0.625 Remote Similarity NPC32641
0.625 Remote Similarity NPC256188
0.625 Remote Similarity NPC35119
0.6203 Remote Similarity NPC158674
0.6173 Remote Similarity NPC235260
0.6173 Remote Similarity NPC182121
0.6173 Remote Similarity NPC155763
0.6173 Remote Similarity NPC611303
0.6163 Remote Similarity NPC304741
0.6154 Remote Similarity NPC223426
0.6125 Remote Similarity NPC24043
0.6111 Remote Similarity NPC471669
0.6111 Remote Similarity NPC89127
0.6111 Remote Similarity NPC220173
0.6076 Remote Similarity NPC108831
0.6076 Remote Similarity NPC182634
0.6071 Remote Similarity NPC254855
0.6071 Remote Similarity NPC94610
0.6064 Remote Similarity NPC292019
0.6064 Remote Similarity NPC202908
0.6024 Remote Similarity NPC209023
0.602 Remote Similarity NPC480445
0.596 Remote Similarity NPC156785
0.5955 Remote Similarity NPC75574
0.5949 Remote Similarity NPC331652
0.5949 Remote Similarity NPC476771
0.5934 Remote Similarity NPC470447
0.5914 Remote Similarity NPC81042
0.5882 Remote Similarity NPC265115
0.5875 Remote Similarity NPC476405
0.5875 Remote Similarity NPC476772
0.587 Remote Similarity NPC292929
0.5854 Remote Similarity NPC42773
0.5854 Remote Similarity NPC45522
0.5854 Remote Similarity NPC599850
0.5851 Remote Similarity NPC89052
0.5843 Remote Similarity NPC126784
0.5843 Remote Similarity NPC241423
0.5843 Remote Similarity NPC154741
0.5833 Remote Similarity NPC217520
0.5824 Remote Similarity NPC64755
0.5814 Remote Similarity NPC278419
0.5814 Remote Similarity NPC251417
0.5814 Remote Similarity NPC179198
0.5802 Remote Similarity NPC136042
0.5761 Remote Similarity NPC76831
0.5758 Remote Similarity NPC488734
0.5758 Remote Similarity NPC488735
0.5758 Remote Similarity NPC488739
0.5758 Remote Similarity NPC488732
0.5758 Remote Similarity NPC488738
0.5747 Remote Similarity NPC480466
0.5732 Remote Similarity NPC349108
0.573 Remote Similarity NPC35167
0.573 Remote Similarity NPC470444
0.5729 Remote Similarity NPC173837

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC68670 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7375 Intermediate Similarity NPD6797 Phase 2
0.5426 Remote Similarity NPD7251 Phase 2

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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