Structure

Physi-Chem Properties

Molecular Weight:  692.57
Volume:  791.925
LogP:  9.529
LogD:  6.751
LogS:  -3.314
# Rotatable Bonds:  20
TPSA:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.08
Synthetic Accessibility Score:  5.251
Fsp3:  0.804
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Rejected
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:  -5.033
MDCK Permeability:  6.276975909713656e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.325
20% Bioavailability (F20%):  1.0
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.054
Plasma Protein Binding (PPB):  98.7978286743164%
Volume Distribution (VD):  1.918
Pgp-substrate:  2.48514986038208%

ADMET: Metabolism

CYP1A2-inhibitor:  0.027
CYP1A2-substrate:  0.187
CYP2C19-inhibitor:  0.108
CYP2C19-substrate:  0.744
CYP2C9-inhibitor:  0.142
CYP2C9-substrate:  0.901
CYP2D6-inhibitor:  0.443
CYP2D6-substrate:  0.585
CYP3A4-inhibitor:  0.864
CYP3A4-substrate:  0.41

ADMET: Excretion

Clearance (CL):  3.239
Half-life (T1/2):  0.171

ADMET: Toxicity

hERG Blockers:  0.288
Human Hepatotoxicity (H-HT):  0.873
Drug-inuced Liver Injury (DILI):  0.039
AMES Toxicity:  0.007
Rat Oral Acute Toxicity:  0.536
Maximum Recommended Daily Dose:  0.993
Skin Sensitization:  0.929
Carcinogencity:  0.01
Eye Corrosion:  0.003
Eye Irritation:  0.012
Respiratory Toxicity:  0.96

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

  Natural Product: NPC472215

Natural Product ID:  NPC472215
Common Name*:   MGFBXSWNQHWTJQ-SPHUGTQJSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  MGFBXSWNQHWTJQ-SPHUGTQJSA-N
Standard InCHI:  InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3/b13-12-,16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
SMILES:  CCCCCC=CCC=CCCCCCCCC(=O)OC1C2C3(O2)CC(CCC3(C4C1=C5CCC(C5(CC4)C)C(C)C=CC(C)C(C)C)C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL3353021
PubChem CID:   n.a.
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0003567] Ergostane steroids

*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
NPO33451 hericium erinaceum Species Hericiaceae Eukaryota n.a. n.a. n.a. PMID[18835171]
NPO33451 hericium erinaceum Species Hericiaceae Eukaryota n.a. n.a. n.a. PMID[25437304]

☑ 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
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Activity = 99.6 % PMID[549841]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Activity = 111.0 % PMID[549841]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Activity = 120.9 % PMID[549841]
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens Activity = 345.6 % PMID[549841]
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens Activity = 309.4 % PMID[549841]
NPT3942 Protein Family Peroxisome proliferator-activated receptor Homo sapiens EC50 = 6400.0 nM PMID[549841]
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens Activity = 386.5 % PMID[549841]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Activity = 129.0 % PMID[549841]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Activity = 155.9 % PMID[549841]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Activity = 161.6 % PMID[549841]

☑ 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 NPC472215 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC472214
0.9327 High Similarity NPC173905
0.9327 High Similarity NPC472216
0.9327 High Similarity NPC284828
0.9327 High Similarity NPC5475
0.9048 High Similarity NPC472218
0.9048 High Similarity NPC472219
0.9048 High Similarity NPC472217
0.8762 High Similarity NPC473543
0.875 High Similarity NPC476471
0.875 High Similarity NPC475344
0.8667 High Similarity NPC222153
0.8667 High Similarity NPC474124
0.8667 High Similarity NPC473523
0.8654 High Similarity NPC475617
0.8624 High Similarity NPC469656
0.8624 High Similarity NPC474846
0.8624 High Similarity NPC469655
0.8621 High Similarity NPC473635
0.8621 High Similarity NPC293112
0.8609 High Similarity NPC11895
0.8596 High Similarity NPC67569
0.8571 High Similarity NPC469684
0.8558 High Similarity NPC473510
0.8534 High Similarity NPC172154
0.8534 High Similarity NPC81736
0.8522 High Similarity NPC470265
0.8522 High Similarity NPC23786
0.8522 High Similarity NPC170538
0.8491 Intermediate Similarity NPC36688
0.8462 Intermediate Similarity NPC119036
0.8448 Intermediate Similarity NPC469789
0.8447 Intermediate Similarity NPC210717
0.8447 Intermediate Similarity NPC103165
0.844 Intermediate Similarity NPC299590
0.844 Intermediate Similarity NPC469370
0.8426 Intermediate Similarity NPC187435
0.8426 Intermediate Similarity NPC67321
0.8407 Intermediate Similarity NPC473590
0.8396 Intermediate Similarity NPC476081
0.8393 Intermediate Similarity NPC73314
0.8381 Intermediate Similarity NPC167974
0.8381 Intermediate Similarity NPC230546
0.8378 Intermediate Similarity NPC470063
0.8365 Intermediate Similarity NPC210337
0.8364 Intermediate Similarity NPC475134
0.8364 Intermediate Similarity NPC475563
0.8364 Intermediate Similarity NPC253906
0.8349 Intermediate Similarity NPC88701
0.8333 Intermediate Similarity NPC284707
0.8333 Intermediate Similarity NPC709
0.8333 Intermediate Similarity NPC50774
0.8333 Intermediate Similarity NPC127609
0.8333 Intermediate Similarity NPC477877
0.8319 Intermediate Similarity NPC179626
0.8302 Intermediate Similarity NPC289670
0.8291 Intermediate Similarity NPC473979
0.8291 Intermediate Similarity NPC41129
0.8288 Intermediate Similarity NPC475668
0.8288 Intermediate Similarity NPC475480
0.8288 Intermediate Similarity NPC470076
0.8288 Intermediate Similarity NPC473921
0.8276 Intermediate Similarity NPC310511
0.8273 Intermediate Similarity NPC475065
0.8269 Intermediate Similarity NPC88009
0.8269 Intermediate Similarity NPC227583
0.8269 Intermediate Similarity NPC98457
0.8269 Intermediate Similarity NPC12103
0.8261 Intermediate Similarity NPC475041
0.8261 Intermediate Similarity NPC477071
0.8261 Intermediate Similarity NPC473636
0.8261 Intermediate Similarity NPC472667
0.8261 Intermediate Similarity NPC77689
0.8257 Intermediate Similarity NPC180744
0.8257 Intermediate Similarity NPC59530
0.8257 Intermediate Similarity NPC469318
0.8257 Intermediate Similarity NPC473173
0.8257 Intermediate Similarity NPC263729
0.8246 Intermediate Similarity NPC98249
0.8246 Intermediate Similarity NPC286528
0.8246 Intermediate Similarity NPC20302
0.8246 Intermediate Similarity NPC470492
0.8246 Intermediate Similarity NPC58662
0.8246 Intermediate Similarity NPC167606
0.8246 Intermediate Similarity NPC140055
0.8246 Intermediate Similarity NPC13713
0.8246 Intermediate Similarity NPC53396
0.8235 Intermediate Similarity NPC42399
0.8224 Intermediate Similarity NPC32577
0.8224 Intermediate Similarity NPC155332
0.8224 Intermediate Similarity NPC472552
0.8224 Intermediate Similarity NPC114540
0.8224 Intermediate Similarity NPC469316
0.822 Intermediate Similarity NPC8369
0.822 Intermediate Similarity NPC8374
0.8214 Intermediate Similarity NPC42658
0.8214 Intermediate Similarity NPC473877
0.8198 Intermediate Similarity NPC101450
0.819 Intermediate Similarity NPC268530
0.819 Intermediate Similarity NPC474370
0.819 Intermediate Similarity NPC154491
0.819 Intermediate Similarity NPC251226
0.8182 Intermediate Similarity NPC94377
0.8182 Intermediate Similarity NPC475418
0.8182 Intermediate Similarity NPC472439
0.8182 Intermediate Similarity NPC473482
0.8182 Intermediate Similarity NPC318363
0.8182 Intermediate Similarity NPC306265
0.8182 Intermediate Similarity NPC469916
0.8182 Intermediate Similarity NPC258323
0.8174 Intermediate Similarity NPC45475
0.8174 Intermediate Similarity NPC473617
0.8174 Intermediate Similarity NPC124676
0.8174 Intermediate Similarity NPC146280
0.8174 Intermediate Similarity NPC473828
0.8173 Intermediate Similarity NPC8774
0.8173 Intermediate Similarity NPC266899
0.8173 Intermediate Similarity NPC279974
0.8165 Intermediate Similarity NPC111952
0.8165 Intermediate Similarity NPC173172
0.8165 Intermediate Similarity NPC475414
0.8165 Intermediate Similarity NPC470980
0.8158 Intermediate Similarity NPC474734
0.8148 Intermediate Similarity NPC120321
0.8148 Intermediate Similarity NPC23584
0.8142 Intermediate Similarity NPC122056
0.8142 Intermediate Similarity NPC477126
0.8142 Intermediate Similarity NPC317210
0.8142 Intermediate Similarity NPC311592
0.8142 Intermediate Similarity NPC75167
0.8136 Intermediate Similarity NPC6193
0.8131 Intermediate Similarity NPC476897
0.8131 Intermediate Similarity NPC472554
0.8125 Intermediate Similarity NPC250481
0.8125 Intermediate Similarity NPC285410
0.8125 Intermediate Similarity NPC263827
0.812 Intermediate Similarity NPC159456
0.812 Intermediate Similarity NPC4021
0.8115 Intermediate Similarity NPC231240
0.8113 Intermediate Similarity NPC300179
0.8113 Intermediate Similarity NPC102426
0.8113 Intermediate Similarity NPC222303
0.8113 Intermediate Similarity NPC216478
0.8108 Intermediate Similarity NPC40728
0.8108 Intermediate Similarity NPC218853
0.8108 Intermediate Similarity NPC143706
0.8108 Intermediate Similarity NPC42662
0.8108 Intermediate Similarity NPC472534
0.8103 Intermediate Similarity NPC264954
0.8103 Intermediate Similarity NPC469380
0.8103 Intermediate Similarity NPC476960
0.8103 Intermediate Similarity NPC473839
0.8103 Intermediate Similarity NPC211093
0.8103 Intermediate Similarity NPC470186
0.8099 Intermediate Similarity NPC473593
0.8099 Intermediate Similarity NPC471407
0.8099 Intermediate Similarity NPC476966
0.8099 Intermediate Similarity NPC104382
0.8099 Intermediate Similarity NPC231529
0.8095 Intermediate Similarity NPC288970
0.8095 Intermediate Similarity NPC54248
0.8095 Intermediate Similarity NPC72204
0.8095 Intermediate Similarity NPC276103
0.8095 Intermediate Similarity NPC471777
0.8095 Intermediate Similarity NPC471903
0.8091 Intermediate Similarity NPC471601
0.8091 Intermediate Similarity NPC475176
0.8091 Intermediate Similarity NPC329048
0.8091 Intermediate Similarity NPC131665
0.8091 Intermediate Similarity NPC255387
0.8091 Intermediate Similarity NPC64844
0.8091 Intermediate Similarity NPC143609
0.8091 Intermediate Similarity NPC330011
0.8091 Intermediate Similarity NPC42847
0.8091 Intermediate Similarity NPC230541
0.8091 Intermediate Similarity NPC473586
0.8091 Intermediate Similarity NPC301666
0.8087 Intermediate Similarity NPC134430
0.8087 Intermediate Similarity NPC312824
0.8087 Intermediate Similarity NPC10721
0.8087 Intermediate Similarity NPC470493
0.8087 Intermediate Similarity NPC296822
0.8087 Intermediate Similarity NPC478204
0.8087 Intermediate Similarity NPC473968
0.8087 Intermediate Similarity NPC183580
0.8083 Intermediate Similarity NPC287423
0.8077 Intermediate Similarity NPC65402
0.8077 Intermediate Similarity NPC127718
0.8073 Intermediate Similarity NPC471293
0.8073 Intermediate Similarity NPC474550
0.8073 Intermediate Similarity NPC475585
0.8073 Intermediate Similarity NPC473577
0.807 Intermediate Similarity NPC475163
0.807 Intermediate Similarity NPC147912
0.807 Intermediate Similarity NPC238667
0.807 Intermediate Similarity NPC220293
0.807 Intermediate Similarity NPC117712
0.807 Intermediate Similarity NPC181145
0.807 Intermediate Similarity NPC67259
0.8058 Intermediate Similarity NPC477574

  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 NPC472215 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
0.844 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD7115 Discovery
0.8198 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.8113 Intermediate Similarity NPD7638 Approved
0.8037 Intermediate Similarity NPD7640 Approved
0.8037 Intermediate Similarity NPD7639 Approved
0.7928 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD5344 Discontinued
0.7739 Intermediate Similarity NPD8297 Approved
0.7699 Intermediate Similarity NPD6686 Approved
0.7699 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD6399 Phase 3
0.7561 Intermediate Similarity NPD7507 Approved
0.7545 Intermediate Similarity NPD6648 Approved
0.7544 Intermediate Similarity NPD6899 Approved
0.7544 Intermediate Similarity NPD6881 Approved
0.7522 Intermediate Similarity NPD7128 Approved
0.7522 Intermediate Similarity NPD6402 Approved
0.7522 Intermediate Similarity NPD5739 Approved
0.7522 Intermediate Similarity NPD6008 Approved
0.7522 Intermediate Similarity NPD6675 Approved
0.7521 Intermediate Similarity NPD4632 Approved
0.752 Intermediate Similarity NPD7319 Approved
0.75 Intermediate Similarity NPD8130 Phase 1
0.75 Intermediate Similarity NPD7516 Approved
0.7456 Intermediate Similarity NPD5697 Approved
0.7455 Intermediate Similarity NPD4225 Approved
0.7453 Intermediate Similarity NPD6698 Approved
0.7453 Intermediate Similarity NPD46 Approved
0.7438 Intermediate Similarity NPD6319 Approved
0.7417 Intermediate Similarity NPD7328 Approved
0.7417 Intermediate Similarity NPD7327 Approved
0.7414 Intermediate Similarity NPD7102 Approved
0.7414 Intermediate Similarity NPD6883 Approved
0.7414 Intermediate Similarity NPD7290 Approved
0.7411 Intermediate Similarity NPD7632 Discontinued
0.7398 Intermediate Similarity NPD7604 Phase 2
0.7391 Intermediate Similarity NPD7320 Approved
0.7383 Intermediate Similarity NPD7637 Suspended
0.7377 Intermediate Similarity NPD8380 Approved
0.7377 Intermediate Similarity NPD8335 Approved
0.7377 Intermediate Similarity NPD8033 Approved
0.7377 Intermediate Similarity NPD8378 Approved
0.7377 Intermediate Similarity NPD8379 Approved
0.7377 Intermediate Similarity NPD8296 Approved
0.7373 Intermediate Similarity NPD8133 Approved
0.735 Intermediate Similarity NPD6650 Approved
0.735 Intermediate Similarity NPD6649 Approved
0.735 Intermediate Similarity NPD6869 Approved
0.735 Intermediate Similarity NPD6847 Approved
0.735 Intermediate Similarity NPD6617 Approved
0.7339 Intermediate Similarity NPD7492 Approved
0.7333 Intermediate Similarity NPD6009 Approved
0.7328 Intermediate Similarity NPD6372 Approved
0.7328 Intermediate Similarity NPD6013 Approved
0.7328 Intermediate Similarity NPD6012 Approved
0.7328 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD6373 Approved
0.7328 Intermediate Similarity NPD6014 Approved
0.7304 Intermediate Similarity NPD5701 Approved
0.7304 Intermediate Similarity NPD6412 Phase 2
0.7302 Intermediate Similarity NPD7736 Approved
0.7295 Intermediate Similarity NPD8377 Approved
0.7295 Intermediate Similarity NPD6054 Approved
0.7295 Intermediate Similarity NPD8294 Approved
0.7288 Intermediate Similarity NPD6053 Discontinued
0.7288 Intermediate Similarity NPD6882 Approved
0.728 Intermediate Similarity NPD6616 Approved
0.7248 Intermediate Similarity NPD7748 Approved
0.7241 Intermediate Similarity NPD6011 Approved
0.7236 Intermediate Similarity NPD5983 Phase 2
0.7236 Intermediate Similarity NPD7503 Approved
0.7222 Intermediate Similarity NPD8034 Phase 2
0.7222 Intermediate Similarity NPD7078 Approved
0.7222 Intermediate Similarity NPD8293 Discontinued
0.7222 Intermediate Similarity NPD8035 Phase 2
0.7212 Intermediate Similarity NPD4786 Approved
0.7207 Intermediate Similarity NPD6084 Phase 2
0.7207 Intermediate Similarity NPD7902 Approved
0.7207 Intermediate Similarity NPD6083 Phase 2
0.7184 Intermediate Similarity NPD3667 Approved
0.7177 Intermediate Similarity NPD6370 Approved
0.717 Intermediate Similarity NPD7524 Approved
0.7156 Intermediate Similarity NPD5779 Approved
0.7156 Intermediate Similarity NPD5778 Approved
0.7154 Intermediate Similarity NPD6059 Approved
0.7143 Intermediate Similarity NPD6336 Discontinued
0.713 Intermediate Similarity NPD7838 Discovery
0.7105 Intermediate Similarity NPD5211 Phase 2
0.7097 Intermediate Similarity NPD6016 Approved
0.7097 Intermediate Similarity NPD8515 Approved
0.7097 Intermediate Similarity NPD8513 Phase 3
0.7097 Intermediate Similarity NPD8516 Approved
0.7097 Intermediate Similarity NPD8517 Approved
0.7097 Intermediate Similarity NPD6015 Approved
0.708 Intermediate Similarity NPD5286 Approved
0.708 Intermediate Similarity NPD4696 Approved
0.708 Intermediate Similarity NPD5285 Approved
0.7075 Intermediate Similarity NPD3618 Phase 1
0.7064 Intermediate Similarity NPD6079 Approved
0.7064 Intermediate Similarity NPD7515 Phase 2
0.7064 Intermediate Similarity NPD6411 Approved
0.7059 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD4755 Approved
0.7048 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD5988 Approved
0.7037 Intermediate Similarity NPD5328 Approved
0.7018 Intermediate Similarity NPD4159 Approved
0.7 Intermediate Similarity NPD4202 Approved
0.6983 Remote Similarity NPD5141 Approved
0.6981 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6975 Remote Similarity NPD6371 Approved
0.6975 Remote Similarity NPD4634 Approved
0.696 Remote Similarity NPD6921 Approved
0.6957 Remote Similarity NPD5224 Approved
0.6957 Remote Similarity NPD5225 Approved
0.6957 Remote Similarity NPD4633 Approved
0.6957 Remote Similarity NPD5226 Approved
0.6952 Remote Similarity NPD6695 Phase 3
0.6937 Remote Similarity NPD7900 Approved
0.6937 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6935 Remote Similarity NPD7101 Approved
0.6935 Remote Similarity NPD7100 Approved
0.693 Remote Similarity NPD4700 Approved
0.6916 Remote Similarity NPD7334 Approved
0.6916 Remote Similarity NPD6409 Approved
0.6916 Remote Similarity NPD6684 Approved
0.6916 Remote Similarity NPD7146 Approved
0.6916 Remote Similarity NPD7521 Approved
0.6916 Remote Similarity NPD5330 Approved
0.6911 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6909 Remote Similarity NPD7983 Approved
0.6897 Remote Similarity NPD5174 Approved
0.6897 Remote Similarity NPD5175 Approved
0.6881 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6881 Remote Similarity NPD6051 Approved
0.6881 Remote Similarity NPD6101 Approved
0.6875 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5695 Phase 3
0.687 Remote Similarity NPD5223 Approved
0.6864 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6857 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6855 Remote Similarity NPD6335 Approved
0.6852 Remote Similarity NPD7750 Discontinued
0.685 Remote Similarity NPD8328 Phase 3
0.6842 Remote Similarity NPD5696 Approved
0.6829 Remote Similarity NPD6274 Approved
0.6827 Remote Similarity NPD7525 Registered
0.6822 Remote Similarity NPD8074 Phase 3
0.6814 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6814 Remote Similarity NPD5221 Approved
0.6814 Remote Similarity NPD5222 Approved
0.6789 Remote Similarity NPD6672 Approved
0.6789 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6789 Remote Similarity NPD5737 Approved
0.6789 Remote Similarity NPD6903 Approved
0.6774 Remote Similarity NPD6317 Approved
0.6757 Remote Similarity NPD5693 Phase 1
0.6754 Remote Similarity NPD5173 Approved
0.6742 Remote Similarity NPD7260 Phase 2
0.6729 Remote Similarity NPD3668 Phase 3
0.6729 Remote Similarity NPD3665 Phase 1
0.6729 Remote Similarity NPD3133 Approved
0.6729 Remote Similarity NPD3666 Approved
0.6727 Remote Similarity NPD4753 Phase 2
0.672 Remote Similarity NPD6313 Approved
0.672 Remote Similarity NPD6314 Approved
0.6719 Remote Similarity NPD6067 Discontinued
0.6697 Remote Similarity NPD4250 Approved
0.6697 Remote Similarity NPD4251 Approved
0.6696 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6694 Remote Similarity NPD6868 Approved
0.6693 Remote Similarity NPD6909 Approved
0.6693 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD4821 Approved
0.6667 Remote Similarity NPD6930 Phase 2
0.6667 Remote Similarity NPD4822 Approved
0.6667 Remote Similarity NPD4729 Approved
0.6667 Remote Similarity NPD4730 Approved
0.6667 Remote Similarity NPD7514 Phase 3
0.6667 Remote Similarity NPD1694 Approved
0.6667 Remote Similarity NPD4697 Phase 3
0.6667 Remote Similarity NPD5785 Approved
0.6667 Remote Similarity NPD6931 Approved
0.6667 Remote Similarity NPD4819 Approved
0.6667 Remote Similarity NPD4820 Approved
0.6667 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6641 Remote Similarity NPD6033 Approved
0.6639 Remote Similarity NPD4768 Approved
0.6639 Remote Similarity NPD4767 Approved
0.6636 Remote Similarity NPD5362 Discontinued
0.6636 Remote Similarity NPD7154 Phase 3
0.6635 Remote Similarity NPD6697 Approved
0.6635 Remote Similarity NPD6114 Approved
0.6635 Remote Similarity NPD6115 Approved
0.6635 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6635 Remote Similarity NPD6118 Approved
0.661 Remote Similarity NPD4754 Approved
0.6607 Remote Similarity NPD5281 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data