Structure

Physi-Chem Properties

Molecular Weight:  852.31
Volume:  812.737
LogP:  -0.401
LogD:  0.274
LogS:  -2.864
# Rotatable Bonds:  21
TPSA:  294.08
# H-Bond Aceptor:  20
# H-Bond Donor:  9
# Rings:  5
# Heavy Atoms:  21

MedChem Properties

QED Drug-Likeness Score:  0.081
Synthetic Accessibility Score:  5.456
Fsp3:  0.436
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.93
MDCK Permeability:  3.819696758000646e-06
Pgp-inhibitor:  0.0
Pgp-substrate:  0.987
Human Intestinal Absorption (HIA):  0.897
20% Bioavailability (F20%):  0.988
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.151
Plasma Protein Binding (PPB):  39.849281311035156%
Volume Distribution (VD):  0.347
Pgp-substrate:  55.93058395385742%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.011
CYP2C19-inhibitor:  0.028
CYP2C19-substrate:  0.031
CYP2C9-inhibitor:  0.027
CYP2C9-substrate:  0.766
CYP2D6-inhibitor:  0.024
CYP2D6-substrate:  0.138
CYP3A4-inhibitor:  0.02
CYP3A4-substrate:  0.006

ADMET: Excretion

Clearance (CL):  1.747
Half-life (T1/2):  0.928

ADMET: Toxicity

hERG Blockers:  0.007
Human Hepatotoxicity (H-HT):  0.819
Drug-inuced Liver Injury (DILI):  0.989
AMES Toxicity:  0.018
Rat Oral Acute Toxicity:  0.04
Maximum Recommended Daily Dose:  0.903
Skin Sensitization:  0.094
Carcinogencity:  0.307
Eye Corrosion:  0.003
Eye Irritation:  0.002
Respiratory Toxicity:  0.026

Download Data

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Structure MOL file  
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  Natural Product: NPC478007

Natural Product ID:  NPC478007
Common Name*:   (2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name:   (2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Synonyms:  
Standard InCHIKey:  WYJXDKVIFSVYLG-LEZBKVKUSA-N
Standard InCHI:  InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)9-6-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-12-10-31(51)44-39(47)58)45-33(52)27(11-13-60-3)42-38(57)43-29(37(55)56)14-21-4-7-24(48)8-5-21/h4-10,12,15,19-20,27-30,32,36,40,48-50H,11,13-14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27-,28?,29-,30+,32-,36+/m0/s1
SMILES:  C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](CCSC)NC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   118707786
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0000013] Amino acids, peptides, and analogues
          • [CHEMONTID:0000348] Peptides
            • [CHEMONTID:0004830] Dipeptides

*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
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10344559]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10344578]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10348041]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10604756]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10695669]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10724004]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10994816]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11099231]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11132958]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11374972]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11473415]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[14738393]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Australian n.a. PMID[15497950]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15813185]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15844966]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15974616]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16180833]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[1666120]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16724845]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16830891]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16872146]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17125235]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17315965]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17551212]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17608531]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17844998]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17887721]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17917237]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18044841]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18081255]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Indonesian n.a. PMID[18081255]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18205372]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18327911]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Northwest Territories, Canada 1995 PMID[18327911]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18666798]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18776684]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19007176]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19129624]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19191549]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19856955]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19883065]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20092333]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20545334]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20836523]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21028889]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21028891]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[21090727]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21314175]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[21639131]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21728289]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. latex n.a. PMID[21751787]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21807523]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21873059]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. latex n.a. PMID[21879726]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[22145663]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22574670]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22583058]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22591466]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22758660]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22775474]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[23387796]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[23662937]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24592993]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24754815]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24878306]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24964393]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25211234]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25455147]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25495422]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25537064]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25918793]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25934225]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26035239]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26465675]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26798949]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26905826]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31013087]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31298537]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31894983]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[32298122]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8501018]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[8784423]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8931733]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8982334]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9031666]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9031676]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9066767]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9066768]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9186568]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9531983]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[9711246]

☑ 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
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 16 ug/ml PMID[24964393]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 64 ug/ml PMID[24964393]

☑ 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 NPC478007 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
0.9898 High Similarity NPC478008
0.9436 High Similarity NPC478005
0.8193 Intermediate Similarity NPC478011
0.8159 Intermediate Similarity NPC314176
0.8042 Intermediate Similarity NPC478012
0.802 Intermediate Similarity NPC153554
0.7941 Intermediate Similarity NPC302715
0.7899 Intermediate Similarity NPC314056
0.7882 Intermediate Similarity NPC61332
0.7882 Intermediate Similarity NPC240130
0.7871 Intermediate Similarity NPC94862
0.7801 Intermediate Similarity NPC478013
0.7792 Intermediate Similarity NPC315467
0.7759 Intermediate Similarity NPC478009
0.7659 Intermediate Similarity NPC102959
0.7644 Intermediate Similarity NPC477632
0.7644 Intermediate Similarity NPC477638
0.7635 Intermediate Similarity NPC294951
0.7624 Intermediate Similarity NPC473404
0.7621 Intermediate Similarity NPC60516
0.7619 Intermediate Similarity NPC477550
0.7619 Intermediate Similarity NPC477552
0.7613 Intermediate Similarity NPC478010
0.7612 Intermediate Similarity NPC269750
0.7612 Intermediate Similarity NPC194671
0.76 Intermediate Similarity NPC196243
0.7588 Intermediate Similarity NPC248670
0.7576 Intermediate Similarity NPC276506
0.7576 Intermediate Similarity NPC198254
0.7576 Intermediate Similarity NPC274198
0.755 Intermediate Similarity NPC279871
0.7547 Intermediate Similarity NPC477551
0.7542 Intermediate Similarity NPC478006
0.7536 Intermediate Similarity NPC473305
0.7536 Intermediate Similarity NPC163961
0.7525 Intermediate Similarity NPC119652
0.7525 Intermediate Similarity NPC97526
0.7512 Intermediate Similarity NPC50016
0.75 Intermediate Similarity NPC306804
0.75 Intermediate Similarity NPC137627
0.7463 Intermediate Similarity NPC471048
0.7463 Intermediate Similarity NPC26108
0.7463 Intermediate Similarity NPC471049
0.7463 Intermediate Similarity NPC473354
0.7463 Intermediate Similarity NPC471050
0.7448 Intermediate Similarity NPC314882
0.7441 Intermediate Similarity NPC477639
0.7438 Intermediate Similarity NPC45037
0.7437 Intermediate Similarity NPC280022
0.7424 Intermediate Similarity NPC304074
0.7424 Intermediate Similarity NPC290755
0.7424 Intermediate Similarity NPC471771
0.7413 Intermediate Similarity NPC273755
0.74 Intermediate Similarity NPC475204
0.74 Intermediate Similarity NPC475123
0.7398 Intermediate Similarity NPC469243
0.7398 Intermediate Similarity NPC475544
0.7381 Intermediate Similarity NPC477631
0.7376 Intermediate Similarity NPC17698
0.7376 Intermediate Similarity NPC476227
0.7376 Intermediate Similarity NPC471165
0.7374 Intermediate Similarity NPC223207
0.7368 Intermediate Similarity NPC477636
0.7366 Intermediate Similarity NPC476321
0.7363 Intermediate Similarity NPC89831
0.7358 Intermediate Similarity NPC329295
0.733 Intermediate Similarity NPC471526
0.7327 Intermediate Similarity NPC475532
0.7313 Intermediate Similarity NPC46009
0.7291 Intermediate Similarity NPC155506
0.7291 Intermediate Similarity NPC165285
0.7291 Intermediate Similarity NPC158277
0.7291 Intermediate Similarity NPC159767
0.7286 Intermediate Similarity NPC63931
0.7277 Intermediate Similarity NPC230611
0.7228 Intermediate Similarity NPC40234
0.7227 Intermediate Similarity NPC469444
0.7222 Intermediate Similarity NPC469443
0.7214 Intermediate Similarity NPC107938
0.7214 Intermediate Similarity NPC294516
0.7206 Intermediate Similarity NPC473402
0.7198 Intermediate Similarity NPC477637
0.7194 Intermediate Similarity NPC473580
0.7178 Intermediate Similarity NPC129486
0.717 Intermediate Similarity NPC473378
0.717 Intermediate Similarity NPC473407
0.715 Intermediate Similarity NPC475409
0.715 Intermediate Similarity NPC170302
0.715 Intermediate Similarity NPC475564
0.713 Intermediate Similarity NPC323662
0.713 Intermediate Similarity NPC469445
0.7104 Intermediate Similarity NPC220060
0.7103 Intermediate Similarity NPC314083
0.7103 Intermediate Similarity NPC328763
0.7089 Intermediate Similarity NPC477526
0.7059 Intermediate Similarity NPC246303
0.7053 Intermediate Similarity NPC473546
0.7044 Intermediate Similarity NPC328649
0.7014 Intermediate Similarity NPC315542
0.7014 Intermediate Similarity NPC138083
0.701 Intermediate Similarity NPC315388
0.6991 Remote Similarity NPC184933
0.6991 Remote Similarity NPC59827
0.6986 Remote Similarity NPC242728
0.6981 Remote Similarity NPC276120
0.6972 Remote Similarity NPC50548
0.6963 Remote Similarity NPC64140
0.6963 Remote Similarity NPC174122
0.6951 Remote Similarity NPC194699
0.6951 Remote Similarity NPC219350
0.695 Remote Similarity NPC326349
0.695 Remote Similarity NPC323336
0.6948 Remote Similarity NPC329731
0.6948 Remote Similarity NPC4910
0.6927 Remote Similarity NPC144314
0.6916 Remote Similarity NPC234069
0.6915 Remote Similarity NPC62104
0.6915 Remote Similarity NPC1390
0.6912 Remote Similarity NPC61004
0.6909 Remote Similarity NPC473450
0.6905 Remote Similarity NPC32064
0.6903 Remote Similarity NPC277306
0.6903 Remote Similarity NPC326333
0.6903 Remote Similarity NPC469442
0.6895 Remote Similarity NPC477527
0.6881 Remote Similarity NPC149962
0.6878 Remote Similarity NPC89987
0.6869 Remote Similarity NPC96275
0.6866 Remote Similarity NPC65714
0.6864 Remote Similarity NPC123859
0.6863 Remote Similarity NPC5719
0.6863 Remote Similarity NPC210377
0.6863 Remote Similarity NPC22883
0.6863 Remote Similarity NPC217804
0.6854 Remote Similarity NPC299806
0.685 Remote Similarity NPC476268
0.6849 Remote Similarity NPC471592
0.6842 Remote Similarity NPC25539
0.6842 Remote Similarity NPC326027
0.6832 Remote Similarity NPC244336
0.6816 Remote Similarity NPC473460
0.6814 Remote Similarity NPC471052
0.6814 Remote Similarity NPC471053
0.6814 Remote Similarity NPC471051
0.6806 Remote Similarity NPC51047
0.6804 Remote Similarity NPC473371
0.6802 Remote Similarity NPC476662
0.6798 Remote Similarity NPC471527
0.6796 Remote Similarity NPC63040
0.6796 Remote Similarity NPC209463
0.6794 Remote Similarity NPC164608
0.6794 Remote Similarity NPC477462
0.6779 Remote Similarity NPC328494
0.6765 Remote Similarity NPC241794
0.6761 Remote Similarity NPC131258
0.6757 Remote Similarity NPC476661
0.6751 Remote Similarity NPC16188
0.675 Remote Similarity NPC202198
0.6748 Remote Similarity NPC15068
0.6748 Remote Similarity NPC254700
0.6734 Remote Similarity NPC473491
0.6728 Remote Similarity NPC29531
0.6728 Remote Similarity NPC283207
0.6715 Remote Similarity NPC302597
0.6714 Remote Similarity NPC136797
0.6711 Remote Similarity NPC473422
0.67 Remote Similarity NPC233702
0.6697 Remote Similarity NPC248822
0.6683 Remote Similarity NPC66490
0.6683 Remote Similarity NPC244509
0.6682 Remote Similarity NPC80514
0.6682 Remote Similarity NPC246591
0.6667 Remote Similarity NPC56685
0.6667 Remote Similarity NPC24370
0.6667 Remote Similarity NPC262166
0.6667 Remote Similarity NPC319232
0.6653 Remote Similarity NPC133864
0.6651 Remote Similarity NPC196091
0.6651 Remote Similarity NPC471568
0.6651 Remote Similarity NPC473693
0.665 Remote Similarity NPC7817
0.665 Remote Similarity NPC475168
0.6639 Remote Similarity NPC323752
0.6634 Remote Similarity NPC114806
0.6622 Remote Similarity NPC311357
0.6621 Remote Similarity NPC470728
0.662 Remote Similarity NPC475421
0.6606 Remote Similarity NPC471563
0.6603 Remote Similarity NPC186617
0.6598 Remote Similarity NPC82472
0.6585 Remote Similarity NPC24617
0.6584 Remote Similarity NPC122590
0.6584 Remote Similarity NPC473341
0.6583 Remote Similarity NPC311658
0.6583 Remote Similarity NPC322135
0.658 Remote Similarity NPC251036
0.6578 Remote Similarity NPC472330
0.6578 Remote Similarity NPC472329
0.6569 Remote Similarity NPC244536
0.656 Remote Similarity NPC477630

  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 NPC478007 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
0.7427 Intermediate Similarity NPD6851 Approved
0.7427 Intermediate Similarity NPD6853 Approved
0.7317 Intermediate Similarity NPD6297 Approved
0.7225 Intermediate Similarity NPD6796 Discontinued
0.7177 Intermediate Similarity NPD5946 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD8303 Discontinued
0.7143 Intermediate Similarity NPD4652 Approved
0.711 Intermediate Similarity NPD6256 Approved
0.711 Intermediate Similarity NPD6254 Approved
0.711 Intermediate Similarity NPD6255 Approved
0.7101 Intermediate Similarity NPD7695 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD8019 Approved
0.7085 Intermediate Similarity NPD7495 Discontinued
0.7067 Intermediate Similarity NPD6189 Approved
0.7067 Intermediate Similarity NPD6188 Approved
0.7064 Intermediate Similarity NPD6253 Approved
0.703 Intermediate Similarity NPD2098 Approved
0.7022 Intermediate Similarity NPD6187 Approved
0.701 Intermediate Similarity NPD2017 Approved
0.701 Intermediate Similarity NPD2888 Approved
0.701 Intermediate Similarity NPD2889 Approved
0.701 Intermediate Similarity NPD2890 Approved
0.6963 Remote Similarity NPD7617 Discontinued
0.6931 Remote Similarity NPD2097 Approved
0.6901 Remote Similarity NPD6967 Phase 2
0.6875 Remote Similarity NPD5200 Clinical (unspecified phase)
0.6872 Remote Similarity NPD3879 Approved
0.6866 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6858 Remote Similarity NPD3803 Clinical (unspecified phase)
0.6854 Remote Similarity NPD6237 Clinical (unspecified phase)
0.684 Remote Similarity NPD7132 Clinical (unspecified phase)
0.684 Remote Similarity NPD8318 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6612 Phase 2
0.6828 Remote Similarity NPD3878 Approved
0.6791 Remote Similarity NPD6089 Clinical (unspecified phase)
0.6787 Remote Similarity NPD7811 Phase 3
0.6787 Remote Similarity NPD7810 Phase 3
0.6784 Remote Similarity NPD7303 Discontinued
0.6779 Remote Similarity NPD5137 Approved
0.6771 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6771 Remote Similarity NPD8162 Phase 2
0.6761 Remote Similarity NPD8153 Approved
0.6761 Remote Similarity NPD8152 Approved
0.675 Remote Similarity NPD7523 Phase 3
0.6741 Remote Similarity NPD5152 Clinical (unspecified phase)
0.6731 Remote Similarity NPD7608 Discontinued
0.6713 Remote Similarity NPD4951 Discontinued
0.671 Remote Similarity NPD8149 Discontinued
0.67 Remote Similarity NPD7749 Clinical (unspecified phase)
0.6699 Remote Similarity NPD5219 Approved
0.6699 Remote Similarity NPD5218 Approved
0.6682 Remote Similarity NPD4157 Discontinued
0.6682 Remote Similarity NPD4435 Approved
0.6682 Remote Similarity NPD7669 Phase 3
0.6652 Remote Similarity NPD7827 Phase 1
0.6636 Remote Similarity NPD4434 Approved
0.6622 Remote Similarity NPD6863 Phase 2
0.6621 Remote Similarity NPD6505 Approved
0.6621 Remote Similarity NPD6504 Approved
0.6621 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6615 Remote Similarity NPD6867 Clinical (unspecified phase)
0.6615 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6612 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6608 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6602 Remote Similarity NPD5967 Approved
0.6594 Remote Similarity NPD3592 Approved
0.6594 Remote Similarity NPD3591 Approved
0.6577 Remote Similarity NPD3659 Discontinued
0.6577 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6574 Remote Similarity NPD7280 Phase 3
0.6574 Remote Similarity NPD7281 Phase 3
0.6569 Remote Similarity NPD4086 Phase 1
0.6562 Remote Similarity NPD7565 Approved
0.6561 Remote Similarity NPD8255 Phase 2
0.6545 Remote Similarity NPD7668 Phase 2
0.6544 Remote Similarity NPD6557 Phase 2
0.6538 Remote Similarity NPD4521 Clinical (unspecified phase)
0.6535 Remote Similarity NPD6078 Clinical (unspecified phase)
0.6527 Remote Similarity NPD7655 Discontinued
0.6524 Remote Similarity NPD6107 Approved
0.6509 Remote Similarity NPD6826 Discontinued
0.65 Remote Similarity NPD6552 Clinical (unspecified phase)
0.6496 Remote Similarity NPD5562 Approved
0.6496 Remote Similarity NPD5561 Approved
0.6484 Remote Similarity NPD3919 Approved
0.648 Remote Similarity NPD6294 Approved
0.648 Remote Similarity NPD6295 Approved
0.6473 Remote Similarity NPD7282 Approved
0.6471 Remote Similarity NPD6670 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5042 Phase 1
0.6471 Remote Similarity NPD5267 Discontinued
0.6468 Remote Similarity NPD6556 Clinical (unspecified phase)
0.6455 Remote Similarity NPD7291 Discontinued
0.645 Remote Similarity NPD7066 Clinical (unspecified phase)
0.6447 Remote Similarity NPD3802 Phase 3
0.6442 Remote Similarity NPD7494 Clinical (unspecified phase)
0.6442 Remote Similarity NPD7738 Approved
0.6442 Remote Similarity NPD7737 Approved
0.6436 Remote Similarity NPD5613 Approved
0.6436 Remote Similarity NPD5614 Approved
0.6435 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5645 Phase 3
0.6422 Remote Similarity NPD2853 Approved
0.6419 Remote Similarity NPD5313 Approved
0.6419 Remote Similarity NPD5312 Approved
0.6408 Remote Similarity NPD7463 Clinical (unspecified phase)
0.6408 Remote Similarity NPD2891 Approved
0.6404 Remote Similarity NPD3106 Clinical (unspecified phase)
0.6402 Remote Similarity NPD8356 Approved
0.6402 Remote Similarity NPD8311 Discontinued
0.6394 Remote Similarity NPD4557 Approved
0.639 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6389 Remote Similarity NPD5485 Approved
0.6389 Remote Similarity NPD5484 Approved
0.6384 Remote Similarity NPD3473 Clinical (unspecified phase)
0.6382 Remote Similarity NPD7978 Discontinued
0.638 Remote Similarity NPD5851 Approved
0.638 Remote Similarity NPD5852 Approved
0.6377 Remote Similarity NPD2541 Clinical (unspecified phase)
0.6372 Remote Similarity NPD8022 Clinical (unspecified phase)
0.6368 Remote Similarity NPD7485 Phase 3
0.6368 Remote Similarity NPD7225 Discontinued
0.6368 Remote Similarity NPD7484 Phase 3
0.6364 Remote Similarity NPD8430 Approved
0.6356 Remote Similarity NPD5025 Approved
0.6355 Remote Similarity NPD6682 Clinical (unspecified phase)
0.6352 Remote Similarity NPD3442 Approved
0.6352 Remote Similarity NPD3441 Approved
0.6351 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6341 Remote Similarity NPD7131 Phase 3
0.6323 Remote Similarity NPD5077 Approved
0.6323 Remote Similarity NPD5076 Approved
0.6321 Remote Similarity NPD7133 Discontinued
0.632 Remote Similarity NPD8161 Suspended
0.6318 Remote Similarity NPD6618 Phase 2
0.6311 Remote Similarity NPD4413 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5581 Approved
0.6306 Remote Similarity NPD8025 Phase 2
0.6303 Remote Similarity NPD8031 Discontinued
0.6303 Remote Similarity NPD1309 Phase 2
0.6303 Remote Similarity NPD1307 Phase 2
0.6303 Remote Similarity NPD8405 Clinical (unspecified phase)
0.63 Remote Similarity NPD6809 Clinical (unspecified phase)
0.6298 Remote Similarity NPD5480 Clinical (unspecified phase)
0.6295 Remote Similarity NPD3479 Discontinued
0.6288 Remote Similarity NPD6238 Discontinued
0.6284 Remote Similarity NPD5445 Approved
0.6283 Remote Similarity NPD6834 Approved
0.6282 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6275 Remote Similarity NPD7892 Clinical (unspecified phase)
0.6275 Remote Similarity NPD2014 Approved
0.6275 Remote Similarity NPD2013 Approved
0.6275 Remote Similarity NPD2016 Approved
0.6273 Remote Similarity NPD5917 Clinical (unspecified phase)
0.627 Remote Similarity NPD5014 Discontinued
0.627 Remote Similarity NPD7967 Discontinued
0.6268 Remote Similarity NPD5356 Approved
0.6268 Remote Similarity NPD5355 Approved
0.6267 Remote Similarity NPD5150 Phase 2
0.6266 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6266 Remote Similarity NPD7585 Approved
0.6262 Remote Similarity NPD4166 Phase 2
0.6261 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6256 Remote Similarity NPD2852 Approved
0.6255 Remote Similarity NPD4206 Approved
0.6255 Remote Similarity NPD3263 Phase 3
0.625 Remote Similarity NPD7450 Phase 2
0.625 Remote Similarity NPD7283 Approved
0.6245 Remote Similarity NPD7486 Phase 1
0.6244 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6239 Remote Similarity NPD4710 Clinical (unspecified phase)
0.6228 Remote Similarity NPD6877 Discontinued
0.6225 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6223 Remote Similarity NPD7583 Approved
0.6222 Remote Similarity NPD5165 Clinical (unspecified phase)
0.6219 Remote Similarity NPD8076 Discontinued
0.6215 Remote Similarity NPD6839 Clinical (unspecified phase)
0.6214 Remote Similarity NPD6390 Discontinued
0.621 Remote Similarity NPD6833 Clinical (unspecified phase)
0.6198 Remote Similarity NPD7085 Approved
0.6197 Remote Similarity NPD6315 Phase 2
0.6195 Remote Similarity NPD3988 Approved
0.6195 Remote Similarity NPD6751 Clinical (unspecified phase)
0.6195 Remote Similarity NPD3987 Approved
0.6195 Remote Similarity NPD6181 Discontinued
0.6195 Remote Similarity NPD6046 Clinical (unspecified phase)
0.6194 Remote Similarity NPD5015 Clinical (unspecified phase)
0.6193 Remote Similarity NPD6042 Phase 2
0.6193 Remote Similarity NPD42 Phase 2
0.6188 Remote Similarity NPD5341 Clinical (unspecified phase)
0.6184 Remote Similarity NPD4605 Approved
0.6184 Remote Similarity NPD5564 Approved
0.6184 Remote Similarity NPD4604 Approved
0.6178 Remote Similarity NPD3808 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7740 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4897 Phase 2
0.6176 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5149 Phase 2
0.6176 Remote Similarity NPD8323 Discontinued

  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