Structure

Physi-Chem Properties

Molecular Weight:  852.31
Volume:  812.737
LogP:  -0.532
LogD:  0.29
LogS:  -3.063
# 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:  5.433
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:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.958
MDCK Permeability:  3.7425229493237566e-06
Pgp-inhibitor:  0.0
Pgp-substrate:  0.989
Human Intestinal Absorption (HIA):  0.852
20% Bioavailability (F20%):  0.988
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.132
Plasma Protein Binding (PPB):  39.937896728515625%
Volume Distribution (VD):  0.354
Pgp-substrate:  54.612117767333984%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.01
CYP2C19-inhibitor:  0.028
CYP2C19-substrate:  0.029
CYP2C9-inhibitor:  0.024
CYP2C9-substrate:  0.807
CYP2D6-inhibitor:  0.02
CYP2D6-substrate:  0.146
CYP3A4-inhibitor:  0.016
CYP3A4-substrate:  0.005

ADMET: Excretion

Clearance (CL):  1.719
Half-life (T1/2):  0.916

ADMET: Toxicity

hERG Blockers:  0.008
Human Hepatotoxicity (H-HT):  0.891
Drug-inuced Liver Injury (DILI):  0.989
AMES Toxicity:  0.012
Rat Oral Acute Toxicity:  0.028
Maximum Recommended Daily Dose:  0.937
Skin Sensitization:  0.076
Carcinogencity:  0.335
Eye Corrosion:  0.003
Eye Irritation:  0.003
Respiratory Toxicity:  0.019

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Structure MOL file  
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  Natural Product: NPC478006

Natural Product ID:  NPC478006
Common Name*:   Sansanmycin I
IUPAC Name:   (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Synonyms:  
Standard InCHIKey:  ZNZNMFXEMFQCEI-MEQDLJNYSA-N
Standard InCHI:  InChI=1S/C44H49N9O11/c1-24(52(2)40(59)31(45)18-26-11-8-12-28(54)17-26)37(39(58)47-23-29-21-35(55)41(64-29)53-16-15-36(56)50-44(53)63)51-38(57)33(19-25-9-4-3-5-10-25)48-43(62)49-34(42(60)61)20-27-22-46-32-14-7-6-13-30(27)32/h3-17,22-24,31,33-35,37,41,46,54-55H,18-21,45H2,1-2H3,(H,47,58)(H,51,57)(H,60,61)(H2,48,49,62)(H,50,56,63)/b29-23-/t24-,31-,33-,34-,35+,37-,41+/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](CC3=CC=CC=C3)NC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N(C)C(=O)[C@H](CC6=CC(=CC=C6)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   118707787
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
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 32 ug/ml PMID[24964393]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 8 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 NPC478006 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
0.97 High Similarity NPC478009
0.97 High Similarity NPC478010
0.9573 High Similarity NPC315467
0.9563 High Similarity NPC314882
0.953 High Similarity NPC314056
0.9409 High Similarity NPC478013
0.9333 High Similarity NPC478012
0.9333 High Similarity NPC478011
0.9295 High Similarity NPC314176
0.9071 High Similarity NPC89987
0.8522 High Similarity NPC24370
0.8522 High Similarity NPC319232
0.8462 Intermediate Similarity NPC323752
0.8432 Intermediate Similarity NPC28945
0.8412 Intermediate Similarity NPC326363
0.8398 Intermediate Similarity NPC125597
0.8354 Intermediate Similarity NPC285343
0.8348 Intermediate Similarity NPC473317
0.827 Intermediate Similarity NPC325976
0.8246 Intermediate Similarity NPC478157
0.8228 Intermediate Similarity NPC220852
0.806 Intermediate Similarity NPC281049
0.8043 Intermediate Similarity NPC64216
0.8043 Intermediate Similarity NPC54744
0.8026 Intermediate Similarity NPC478158
0.8 Intermediate Similarity NPC75634
0.795 Intermediate Similarity NPC322135
0.7944 Intermediate Similarity NPC477635
0.7944 Intermediate Similarity NPC477630
0.7942 Intermediate Similarity NPC82472
0.7918 Intermediate Similarity NPC171393
0.7918 Intermediate Similarity NPC295452
0.7917 Intermediate Similarity NPC477633
0.7908 Intermediate Similarity NPC100547
0.788 Intermediate Similarity NPC153400
0.7879 Intermediate Similarity NPC320968
0.7875 Intermediate Similarity NPC95240
0.7875 Intermediate Similarity NPC223409
0.7866 Intermediate Similarity NPC34580
0.7866 Intermediate Similarity NPC261251
0.7866 Intermediate Similarity NPC124920
0.7866 Intermediate Similarity NPC118559
0.7866 Intermediate Similarity NPC304307
0.7851 Intermediate Similarity NPC323198
0.7842 Intermediate Similarity NPC14288
0.7824 Intermediate Similarity NPC214142
0.781 Intermediate Similarity NPC321592
0.781 Intermediate Similarity NPC54803
0.7792 Intermediate Similarity NPC162860
0.7783 Intermediate Similarity NPC88008
0.7773 Intermediate Similarity NPC473376
0.7763 Intermediate Similarity NPC476874
0.7755 Intermediate Similarity NPC184225
0.7722 Intermediate Similarity NPC315804
0.7722 Intermediate Similarity NPC313804
0.7714 Intermediate Similarity NPC477549
0.7706 Intermediate Similarity NPC54420
0.7705 Intermediate Similarity NPC284888
0.7683 Intermediate Similarity NPC15801
0.7675 Intermediate Similarity NPC45459
0.7675 Intermediate Similarity NPC315491
0.7673 Intermediate Similarity NPC245055
0.7673 Intermediate Similarity NPC33064
0.7645 Intermediate Similarity NPC244536
0.7645 Intermediate Similarity NPC186351
0.7609 Intermediate Similarity NPC193761
0.7581 Intermediate Similarity NPC470784
0.7576 Intermediate Similarity NPC476098
0.7572 Intermediate Similarity NPC323244
0.7571 Intermediate Similarity NPC272549
0.7565 Intermediate Similarity NPC475506
0.7551 Intermediate Similarity NPC475969
0.7551 Intermediate Similarity NPC475859
0.7547 Intermediate Similarity NPC477634
0.7542 Intermediate Similarity NPC478007
0.754 Intermediate Similarity NPC184680
0.7532 Intermediate Similarity NPC5145
0.7532 Intermediate Similarity NPC155143
0.7531 Intermediate Similarity NPC303658
0.7531 Intermediate Similarity NPC477714
0.752 Intermediate Similarity NPC328924
0.7519 Intermediate Similarity NPC74619
0.751 Intermediate Similarity NPC470730
0.751 Intermediate Similarity NPC470785
0.751 Intermediate Similarity NPC477175
0.7509 Intermediate Similarity NPC321939
0.749 Intermediate Similarity NPC477715
0.749 Intermediate Similarity NPC181081
0.748 Intermediate Similarity NPC474877
0.7479 Intermediate Similarity NPC478008
0.7449 Intermediate Similarity NPC165743
0.7448 Intermediate Similarity NPC74969
0.7446 Intermediate Similarity NPC213308
0.744 Intermediate Similarity NPC478029
0.7439 Intermediate Similarity NPC470729
0.7439 Intermediate Similarity NPC477176
0.7435 Intermediate Similarity NPC473640
0.743 Intermediate Similarity NPC478028
0.7419 Intermediate Similarity NPC63279
0.7417 Intermediate Similarity NPC472285
0.7415 Intermediate Similarity NPC223791
0.7415 Intermediate Similarity NPC107077
0.7409 Intermediate Similarity NPC477177
0.7404 Intermediate Similarity NPC323927
0.7403 Intermediate Similarity NPC100321
0.7398 Intermediate Similarity NPC33949
0.7398 Intermediate Similarity NPC56109
0.7398 Intermediate Similarity NPC191382
0.7398 Intermediate Similarity NPC194740
0.7391 Intermediate Similarity NPC156704
0.739 Intermediate Similarity NPC297642
0.7386 Intermediate Similarity NPC264285
0.7375 Intermediate Similarity NPC471192
0.7373 Intermediate Similarity NPC478005
0.7371 Intermediate Similarity NPC41679
0.7371 Intermediate Similarity NPC470497
0.7364 Intermediate Similarity NPC229348
0.7359 Intermediate Similarity NPC171317
0.7354 Intermediate Similarity NPC14812
0.7354 Intermediate Similarity NPC473800
0.7331 Intermediate Similarity NPC316403
0.7328 Intermediate Similarity NPC293917
0.7322 Intermediate Similarity NPC471193
0.7322 Intermediate Similarity NPC6865
0.7322 Intermediate Similarity NPC153980
0.7322 Intermediate Similarity NPC471194
0.7319 Intermediate Similarity NPC475070
0.7306 Intermediate Similarity NPC475271
0.7303 Intermediate Similarity NPC469928
0.7298 Intermediate Similarity NPC69843
0.7293 Intermediate Similarity NPC117980
0.7287 Intermediate Similarity NPC157931
0.7284 Intermediate Similarity NPC306376
0.7284 Intermediate Similarity NPC470499
0.728 Intermediate Similarity NPC72956
0.7279 Intermediate Similarity NPC260909
0.7276 Intermediate Similarity NPC116701
0.7273 Intermediate Similarity NPC304926
0.7273 Intermediate Similarity NPC476041
0.7269 Intermediate Similarity NPC476116
0.7269 Intermediate Similarity NPC17059
0.7265 Intermediate Similarity NPC16352
0.7265 Intermediate Similarity NPC155444
0.7257 Intermediate Similarity NPC270918
0.7255 Intermediate Similarity NPC477109
0.7255 Intermediate Similarity NPC477108
0.7255 Intermediate Similarity NPC477107
0.7254 Intermediate Similarity NPC276657
0.725 Intermediate Similarity NPC110602
0.725 Intermediate Similarity NPC75726
0.725 Intermediate Similarity NPC31385
0.725 Intermediate Similarity NPC207020
0.7245 Intermediate Similarity NPC125181
0.7245 Intermediate Similarity NPC263117
0.7245 Intermediate Similarity NPC242872
0.7244 Intermediate Similarity NPC81175
0.7244 Intermediate Similarity NPC9482
0.724 Intermediate Similarity NPC207686
0.7237 Intermediate Similarity NPC321708
0.7237 Intermediate Similarity NPC213629
0.7233 Intermediate Similarity NPC474183
0.7229 Intermediate Similarity NPC276517
0.7225 Intermediate Similarity NPC94752
0.7224 Intermediate Similarity NPC60621
0.7224 Intermediate Similarity NPC474896
0.722 Intermediate Similarity NPC266931
0.722 Intermediate Similarity NPC151781
0.722 Intermediate Similarity NPC74562
0.722 Intermediate Similarity NPC316181
0.7217 Intermediate Similarity NPC99666
0.7216 Intermediate Similarity NPC201831
0.7216 Intermediate Similarity NPC17487
0.7216 Intermediate Similarity NPC473312
0.7214 Intermediate Similarity NPC475746
0.7208 Intermediate Similarity NPC82370
0.7206 Intermediate Similarity NPC474196
0.7205 Intermediate Similarity NPC475816
0.7203 Intermediate Similarity NPC478080
0.7202 Intermediate Similarity NPC305984
0.7198 Intermediate Similarity NPC178858
0.7198 Intermediate Similarity NPC242209
0.7196 Intermediate Similarity NPC237901
0.7196 Intermediate Similarity NPC195788
0.7195 Intermediate Similarity NPC220851
0.7195 Intermediate Similarity NPC31097
0.719 Intermediate Similarity NPC313640
0.7184 Intermediate Similarity NPC272174
0.7183 Intermediate Similarity NPC315499
0.7181 Intermediate Similarity NPC26543
0.7173 Intermediate Similarity NPC470500
0.7166 Intermediate Similarity NPC130570
0.716 Intermediate Similarity NPC476114
0.716 Intermediate Similarity NPC78609
0.7149 Intermediate Similarity NPC315555
0.7149 Intermediate Similarity NPC470126
0.7149 Intermediate Similarity NPC471080
0.7149 Intermediate Similarity NPC469592
0.7149 Intermediate Similarity NPC249040
0.7149 Intermediate Similarity NPC6215
0.7149 Intermediate Similarity NPC171171

  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 NPC478006 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
0.8297 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD7603 Discontinued
0.794 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD7470 Discontinued
0.786 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.7759 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.7675 Intermediate Similarity NPD484 Approved
0.765 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.7645 Intermediate Similarity NPD4086 Phase 1
0.7645 Intermediate Similarity NPD8430 Approved
0.7625 Intermediate Similarity NPD8356 Approved
0.7553 Intermediate Similarity NPD7970 Approved
0.7553 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD7948 Phase 1
0.7539 Intermediate Similarity NPD8442 Discontinued
0.749 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.749 Intermediate Similarity NPD7558 Phase 2
0.7482 Intermediate Similarity NPD8421 Discontinued
0.7468 Intermediate Similarity NPD8093 Discontinued
0.7456 Intermediate Similarity NPD7944 Discontinued
0.7449 Intermediate Similarity NPD4885 Approved
0.7448 Intermediate Similarity NPD5612 Discontinued
0.7437 Intermediate Similarity NPD8094 Discontinued
0.7434 Intermediate Similarity NPD7689 Approved
0.7431 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD4558 Phase 2
0.7412 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD8524 Approved
0.7398 Intermediate Similarity NPD7780 Approved
0.7398 Intermediate Similarity NPD7781 Approved
0.7384 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7589 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD8525 Approved
0.7358 Intermediate Similarity NPD8292 Phase 2
0.7349 Intermediate Similarity NPD7952 Approved
0.7349 Intermediate Similarity NPD7790 Approved
0.7349 Intermediate Similarity NPD7789 Approved
0.7349 Intermediate Similarity NPD7953 Approved
0.7349 Intermediate Similarity NPD7950 Approved
0.7349 Intermediate Similarity NPD7791 Approved
0.7349 Intermediate Similarity NPD7951 Approved
0.7331 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7322 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD7426 Phase 1
0.7297 Intermediate Similarity NPD8463 Approved
0.7283 Intermediate Similarity NPD8349 Phase 1
0.7279 Intermediate Similarity NPD8460 Approved
0.7279 Intermediate Similarity NPD8459 Approved
0.7269 Intermediate Similarity NPD7181 Phase 3
0.7265 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD4897 Phase 2
0.724 Intermediate Similarity NPD8119 Discontinued
0.7228 Intermediate Similarity NPD8363 Approved
0.7228 Intermediate Similarity NPD8364 Approved
0.7218 Intermediate Similarity NPD6165 Phase 2
0.7218 Intermediate Similarity NPD7730 Approved
0.7218 Intermediate Similarity NPD6164 Phase 2
0.7218 Intermediate Similarity NPD7731 Approved
0.7215 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.7215 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD5018 Phase 3
0.7208 Intermediate Similarity NPD6456 Discontinued
0.7205 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD8466 Approved
0.7196 Intermediate Similarity NPD8465 Approved
0.7196 Intermediate Similarity NPD8429 Approved
0.7196 Intermediate Similarity NPD8428 Approved
0.7196 Intermediate Similarity NPD8467 Approved
0.7196 Intermediate Similarity NPD8427 Approved
0.7189 Intermediate Similarity NPD5559 Phase 2
0.7185 Intermediate Similarity NPD7655 Discontinued
0.7184 Intermediate Similarity NPD6242 Discontinued
0.7181 Intermediate Similarity NPD5482 Discontinued
0.718 Intermediate Similarity NPD8284 Discontinued
0.7177 Intermediate Similarity NPD8289 Discontinued
0.7175 Intermediate Similarity NPD8365 Clinical (unspecified phase)
0.7173 Intermediate Similarity NPD8272 Phase 2
0.7173 Intermediate Similarity NPD5901 Discontinued
0.7171 Intermediate Similarity NPD8250 Phase 2
0.7171 Intermediate Similarity NPD7796 Approved
0.7171 Intermediate Similarity NPD7797 Approved
0.7167 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD7824 Approved
0.7155 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7001 Phase 3
0.7143 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7957 Phase 1
0.7138 Intermediate Similarity NPD8310 Clinical (unspecified phase)
0.7137 Intermediate Similarity NPD7271 Approved
0.7113 Intermediate Similarity NPD1392 Approved
0.7091 Intermediate Similarity NPD8426 Approved
0.7091 Intermediate Similarity NPD8425 Approved
0.709 Intermediate Similarity NPD7112 Discontinued
0.7087 Intermediate Similarity NPD4454 Phase 2
0.7085 Intermediate Similarity NPD7726 Phase 1
0.7085 Intermediate Similarity NPD5506 Approved
0.7085 Intermediate Similarity NPD5507 Approved
0.7073 Intermediate Similarity NPD7194 Discontinued
0.7072 Intermediate Similarity NPD8247 Approved
0.7072 Intermediate Similarity NPD8246 Approved
0.7071 Intermediate Similarity NPD3003 Approved
0.7066 Intermediate Similarity NPD5067 Phase 2
0.7066 Intermediate Similarity NPD5066 Phase 2
0.7061 Intermediate Similarity NPD8271 Discontinued
0.7057 Intermediate Similarity NPD7955 Approved
0.7057 Intermediate Similarity NPD7956 Approved
0.7049 Intermediate Similarity NPD5149 Phase 2
0.7049 Intermediate Similarity NPD5148 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD5902 Approved
0.7049 Intermediate Similarity NPD5903 Approved
0.7045 Intermediate Similarity NPD8255 Phase 2
0.7043 Intermediate Similarity NPD6141 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD3814 Phase 1
0.7028 Intermediate Similarity NPD6752 Phase 1
0.7028 Intermediate Similarity NPD6753 Phase 1
0.7018 Intermediate Similarity NPD2095 Phase 2
0.7018 Intermediate Similarity NPD2092 Phase 2
0.7018 Intermediate Similarity NPD2094 Phase 2
0.7016 Intermediate Similarity NPD6517 Phase 3
0.7012 Intermediate Similarity NPD4845 Discontinued
0.7012 Intermediate Similarity NPD2916 Discontinued
0.7008 Intermediate Similarity NPD8488 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD8017 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD8016 Phase 3
0.7 Intermediate Similarity NPD4901 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7486 Phase 1
0.6996 Remote Similarity NPD6665 Discontinued
0.6996 Remote Similarity NPD7688 Phase 1
0.6996 Remote Similarity NPD6724 Clinical (unspecified phase)
0.6989 Remote Similarity NPD3343 Phase 3
0.6987 Remote Similarity NPD2091 Phase 2
0.6987 Remote Similarity NPD2096 Phase 2
0.6985 Remote Similarity NPD8101 Phase 3
0.6975 Remote Similarity NPD4511 Phase 1
0.6971 Remote Similarity NPD8322 Phase 2
0.697 Remote Similarity NPD5532 Phase 2
0.697 Remote Similarity NPD8370 Discontinued
0.6967 Remote Similarity NPD8458 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1304 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1038 Approved
0.6966 Remote Similarity NPD7708 Approved
0.6965 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6964 Remote Similarity NPD5632 Approved
0.6958 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6955 Remote Similarity NPD8091 Phase 3
0.6955 Remote Similarity NPD8321 Discontinued
0.6953 Remote Similarity NPD3006 Discontinued
0.6953 Remote Similarity NPD7853 Phase 2
0.6952 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6946 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6943 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6942 Remote Similarity NPD2509 Approved
0.6942 Remote Similarity NPD2187 Approved
0.6942 Remote Similarity NPD2189 Approved
0.6942 Remote Similarity NPD2510 Approved
0.6933 Remote Similarity NPD4601 Approved
0.6933 Remote Similarity NPD4600 Approved
0.6932 Remote Similarity NPD7859 Phase 2
0.6929 Remote Similarity NPD8106 Phase 2
0.6926 Remote Similarity NPD7803 Approved
0.6926 Remote Similarity NPD5450 Discontinued
0.6923 Remote Similarity NPD8000 Clinical (unspecified phase)
0.692 Remote Similarity NPD53 Approved
0.692 Remote Similarity NPD7777 Approved
0.692 Remote Similarity NPD7778 Approved
0.6917 Remote Similarity NPD8072 Approved
0.6914 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6908 Remote Similarity NPD8358 Approved
0.6907 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6907 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7711 Discontinued
0.6904 Remote Similarity NPD7817 Phase 1
0.6903 Remote Similarity NPD482 Approved
0.6903 Remote Similarity NPD6531 Approved
0.6903 Remote Similarity NPD6530 Approved
0.6901 Remote Similarity NPD7222 Phase 2
0.69 Remote Similarity NPD4442 Phase 2
0.6898 Remote Similarity NPD3916 Clinical (unspecified phase)
0.6898 Remote Similarity NPD3917 Approved
0.6898 Remote Similarity NPD7069 Discontinued
0.6898 Remote Similarity NPD3918 Approved
0.6895 Remote Similarity NPD3354 Phase 2
0.6895 Remote Similarity NPD8109 Clinical (unspecified phase)
0.6895 Remote Similarity NPD6985 Discontinued
0.6888 Remote Similarity NPD5426 Phase 3
0.6885 Remote Similarity NPD7825 Clinical (unspecified phase)
0.6885 Remote Similarity NPD7022 Phase 2
0.6885 Remote Similarity NPD6716 Phase 1
0.6885 Remote Similarity NPD3914 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6473 Phase 1
0.6883 Remote Similarity NPD3393 Approved
0.6883 Remote Similarity NPD3394 Approved
0.6883 Remote Similarity NPD3389 Approved
0.6878 Remote Similarity NPD5003 Discontinued
0.6875 Remote Similarity NPD8073 Approved
0.6875 Remote Similarity NPD4080 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