Structure

Physi-Chem Properties

Molecular Weight:  594.23
Volume:  571.732
LogP:  0.531
LogD:  0.019
LogS:  -3.572
# Rotatable Bonds:  10
TPSA:  195.35
# H-Bond Aceptor:  13
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  13

MedChem Properties

QED Drug-Likeness Score:  0.135
Synthetic Accessibility Score:  5.967
Fsp3:  0.655
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:  -5.362
MDCK Permeability:  9.508911898592487e-05
Pgp-inhibitor:  0.902
Pgp-substrate:  0.971
Human Intestinal Absorption (HIA):  0.874
20% Bioavailability (F20%):  0.436
30% Bioavailability (F30%):  0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.139
Plasma Protein Binding (PPB):  39.700401306152344%
Volume Distribution (VD):  0.681
Pgp-substrate:  16.804733276367188%

ADMET: Metabolism

CYP1A2-inhibitor:  0.021
CYP1A2-substrate:  0.582
CYP2C19-inhibitor:  0.027
CYP2C19-substrate:  0.492
CYP2C9-inhibitor:  0.016
CYP2C9-substrate:  0.069
CYP2D6-inhibitor:  0.017
CYP2D6-substrate:  0.101
CYP3A4-inhibitor:  0.5
CYP3A4-substrate:  0.234

ADMET: Excretion

Clearance (CL):  1.79
Half-life (T1/2):  0.705

ADMET: Toxicity

hERG Blockers:  0.056
Human Hepatotoxicity (H-HT):  0.236
Drug-inuced Liver Injury (DILI):  0.082
AMES Toxicity:  0.14
Rat Oral Acute Toxicity:  0.015
Maximum Recommended Daily Dose:  0.367
Skin Sensitization:  0.089
Carcinogencity:  0.162
Eye Corrosion:  0.003
Eye Irritation:  0.015
Respiratory Toxicity:  0.064

Download Data

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

  Natural Product: NPC13710

Natural Product ID:  NPC13710
Common Name*:   UUDZDKPKXAEKLA-YHLOYHKPSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  UUDZDKPKXAEKLA-YHLOYHKPSA-N
Standard InCHI:  InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1
SMILES:  C/C(=CC=C[C@]1(C)[C@@H]2CC[C@]3(CC=C(CC[C@]23OC(=O)C)C(=O)OC)C(=O)O1)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL447760
PubChem CID:   10031398
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001283] Terpene lactones
          • [CHEMONTID:0001538] Diterpene lactones

*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
NPO16955 Pseudolarix amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[10346966]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota root bark n.a. n.a. PMID[14527554]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. tuber n.a. PMID[15180301]
NPO16955 Pseudolarix amabilis Species Pinaceae Eukaryota leaves,?stems USA n.a. PMID[16124770]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota bark n.a. n.a. PMID[17291040]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[17381154]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota root and trunk bark n.a. n.a. PMID[18078313]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[18078313]
NPO385 Bipolaris oryzae Species Pleosporaceae Eukaryota n.a. n.a. n.a. PMID[23668986]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[25843525]
NPO16955 Pseudolarix amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[7760078]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[8377017]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22239 Hibiscus vitifolius Species Malvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20140 Aloe perryi Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16955 Pseudolarix amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22239 Hibiscus vitifolius Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20140 Aloe perryi Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5178 Pelophylax nigromaculatus Species Ranidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29968 Pseudolarix kaempferi Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21090 Chrysanthemum ornatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16955 Pseudolarix amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20772 Pedalium murex Species Pedaliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5178 Pelophylax nigromaculatus Species Ranidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20262 Delia paludosa Species Anthomyiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20140 Aloe perryi Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22563 Sclerocarya birrea Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22239 Hibiscus vitifolius Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21914 Turnera angustifolia Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO385 Bipolaris oryzae Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22700 Dacrydium comosum Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20328 Plumeria acutifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22309 Gastrodia elata Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ 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
NPT20 Organism Candida albicans Candida albicans IZ < 1.0 mm PMID[522963]
NPT20 Organism Candida albicans Candida albicans Activity = 46.59 % PMID[522963]
NPT20 Organism Candida albicans Candida albicans Activity = 9.91 % PMID[522963]
NPT20 Organism Candida albicans Candida albicans Activity = 10.0 % PMID[522963]

☑ 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 NPC13710 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
0.973 High Similarity NPC473228
0.973 High Similarity NPC470829
0.8621 High Similarity NPC475309
0.8532 High Similarity NPC66110
0.844 Intermediate Similarity NPC62670
0.844 Intermediate Similarity NPC116139
0.8378 Intermediate Similarity NPC309190
0.8349 Intermediate Similarity NPC280963
0.8333 Intermediate Similarity NPC47834
0.8319 Intermediate Similarity NPC193765
0.8268 Intermediate Similarity NPC289700
0.8268 Intermediate Similarity NPC62172
0.8257 Intermediate Similarity NPC244411
0.824 Intermediate Similarity NPC155529
0.8211 Intermediate Similarity NPC471357
0.8211 Intermediate Similarity NPC146456
0.8211 Intermediate Similarity NPC117702
0.8211 Intermediate Similarity NPC469757
0.8165 Intermediate Similarity NPC472290
0.8158 Intermediate Similarity NPC473807
0.8158 Intermediate Similarity NPC392
0.8158 Intermediate Similarity NPC219900
0.8158 Intermediate Similarity NPC177524
0.8145 Intermediate Similarity NPC245094
0.8145 Intermediate Similarity NPC311534
0.8142 Intermediate Similarity NPC476738
0.8142 Intermediate Similarity NPC476740
0.814 Intermediate Similarity NPC75616
0.8136 Intermediate Similarity NPC277583
0.8125 Intermediate Similarity NPC37240
0.8125 Intermediate Similarity NPC127656
0.8125 Intermediate Similarity NPC309398
0.8115 Intermediate Similarity NPC27363
0.8091 Intermediate Similarity NPC187761
0.8091 Intermediate Similarity NPC255592
0.8091 Intermediate Similarity NPC308567
0.8091 Intermediate Similarity NPC64742
0.8091 Intermediate Similarity NPC261377
0.8091 Intermediate Similarity NPC83895
0.808 Intermediate Similarity NPC251866
0.808 Intermediate Similarity NPC17896
0.808 Intermediate Similarity NPC284406
0.808 Intermediate Similarity NPC70542
0.808 Intermediate Similarity NPC9499
0.808 Intermediate Similarity NPC6108
0.808 Intermediate Similarity NPC219085
0.808 Intermediate Similarity NPC469754
0.808 Intermediate Similarity NPC471360
0.808 Intermediate Similarity NPC469751
0.808 Intermediate Similarity NPC469752
0.808 Intermediate Similarity NPC197707
0.808 Intermediate Similarity NPC471359
0.808 Intermediate Similarity NPC86159
0.808 Intermediate Similarity NPC471352
0.808 Intermediate Similarity NPC89514
0.808 Intermediate Similarity NPC469753
0.808 Intermediate Similarity NPC469755
0.808 Intermediate Similarity NPC10823
0.808 Intermediate Similarity NPC471358
0.808 Intermediate Similarity NPC180079
0.808 Intermediate Similarity NPC471361
0.8073 Intermediate Similarity NPC9812
0.8067 Intermediate Similarity NPC474483
0.8065 Intermediate Similarity NPC329784
0.8065 Intermediate Similarity NPC240070
0.8053 Intermediate Similarity NPC469869
0.8049 Intermediate Similarity NPC318135
0.8047 Intermediate Similarity NPC158350
0.8036 Intermediate Similarity NPC35185
0.8036 Intermediate Similarity NPC4899
0.8036 Intermediate Similarity NPC474730
0.8036 Intermediate Similarity NPC177013
0.8034 Intermediate Similarity NPC98038
0.8034 Intermediate Similarity NPC313921
0.8031 Intermediate Similarity NPC469749
0.8031 Intermediate Similarity NPC116075
0.8031 Intermediate Similarity NPC146857
0.8031 Intermediate Similarity NPC247190
0.8031 Intermediate Similarity NPC32793
0.8018 Intermediate Similarity NPC130792
0.8016 Intermediate Similarity NPC173347
0.8016 Intermediate Similarity NPC213634
0.8 Intermediate Similarity NPC475960
0.8 Intermediate Similarity NPC40812
0.8 Intermediate Similarity NPC473617
0.8 Intermediate Similarity NPC473828
0.7984 Intermediate Similarity NPC469750
0.7984 Intermediate Similarity NPC250556
0.7969 Intermediate Similarity NPC329636
0.7969 Intermediate Similarity NPC471234
0.7966 Intermediate Similarity NPC106395
0.7966 Intermediate Similarity NPC101400
0.7966 Intermediate Similarity NPC101965
0.7966 Intermediate Similarity NPC287075
0.7966 Intermediate Similarity NPC46269
0.7965 Intermediate Similarity NPC474581
0.7965 Intermediate Similarity NPC473816
0.7965 Intermediate Similarity NPC475367
0.7953 Intermediate Similarity NPC471855
0.7937 Intermediate Similarity NPC476966
0.7937 Intermediate Similarity NPC276838
0.7937 Intermediate Similarity NPC232785
0.7937 Intermediate Similarity NPC188234
0.7937 Intermediate Similarity NPC140092
0.7937 Intermediate Similarity NPC329986
0.7937 Intermediate Similarity NPC125077
0.7937 Intermediate Similarity NPC472770
0.7928 Intermediate Similarity NPC472015
0.792 Intermediate Similarity NPC179412
0.792 Intermediate Similarity NPC42399
0.792 Intermediate Similarity NPC471356
0.7917 Intermediate Similarity NPC23046
0.7917 Intermediate Similarity NPC476959
0.7913 Intermediate Similarity NPC197813
0.7913 Intermediate Similarity NPC148270
0.7913 Intermediate Similarity NPC474285
0.7913 Intermediate Similarity NPC80338
0.7913 Intermediate Similarity NPC254538
0.7907 Intermediate Similarity NPC194716
0.7899 Intermediate Similarity NPC133677
0.7899 Intermediate Similarity NPC265290
0.7899 Intermediate Similarity NPC138303
0.7899 Intermediate Similarity NPC67290
0.7899 Intermediate Similarity NPC305044
0.7895 Intermediate Similarity NPC472748
0.7891 Intermediate Similarity NPC316915
0.7881 Intermediate Similarity NPC76550
0.7881 Intermediate Similarity NPC138757
0.7881 Intermediate Similarity NPC123855
0.7876 Intermediate Similarity NPC473596
0.7874 Intermediate Similarity NPC159338
0.7874 Intermediate Similarity NPC16569
0.7874 Intermediate Similarity NPC253456
0.7869 Intermediate Similarity NPC476127
0.7869 Intermediate Similarity NPC48692
0.7869 Intermediate Similarity NPC476150
0.7869 Intermediate Similarity NPC281840
0.7869 Intermediate Similarity NPC470312
0.7863 Intermediate Similarity NPC477103
0.7863 Intermediate Similarity NPC41551
0.7863 Intermediate Similarity NPC50223
0.7857 Intermediate Similarity NPC469871
0.7857 Intermediate Similarity NPC469864
0.7857 Intermediate Similarity NPC473620
0.7857 Intermediate Similarity NPC469872
0.7857 Intermediate Similarity NPC469870
0.7846 Intermediate Similarity NPC59288
0.7846 Intermediate Similarity NPC329675
0.7845 Intermediate Similarity NPC110701
0.784 Intermediate Similarity NPC222307
0.7838 Intermediate Similarity NPC278506
0.7838 Intermediate Similarity NPC474182
0.7833 Intermediate Similarity NPC471816
0.7829 Intermediate Similarity NPC248703
0.7826 Intermediate Similarity NPC239961
0.7826 Intermediate Similarity NPC170432
0.7826 Intermediate Similarity NPC472751
0.7826 Intermediate Similarity NPC82251
0.7826 Intermediate Similarity NPC472749
0.7823 Intermediate Similarity NPC472768
0.7823 Intermediate Similarity NPC41129
0.7812 Intermediate Similarity NPC19124
0.7812 Intermediate Similarity NPC93416
0.7812 Intermediate Similarity NPC472769
0.7812 Intermediate Similarity NPC231240
0.7812 Intermediate Similarity NPC42670
0.7807 Intermediate Similarity NPC475928
0.7807 Intermediate Similarity NPC472747
0.7807 Intermediate Similarity NPC472750
0.7807 Intermediate Similarity NPC110989
0.7805 Intermediate Similarity NPC202051
0.7805 Intermediate Similarity NPC170084
0.7805 Intermediate Similarity NPC183353
0.7805 Intermediate Similarity NPC170880
0.7805 Intermediate Similarity NPC469812
0.7805 Intermediate Similarity NPC46570
0.7805 Intermediate Similarity NPC476204
0.7795 Intermediate Similarity NPC471407
0.7795 Intermediate Similarity NPC91
0.7788 Intermediate Similarity NPC198992
0.7788 Intermediate Similarity NPC287539
0.7788 Intermediate Similarity NPC206079
0.7788 Intermediate Similarity NPC3488
0.7787 Intermediate Similarity NPC219656
0.7787 Intermediate Similarity NPC319570
0.7778 Intermediate Similarity NPC477102
0.7778 Intermediate Similarity NPC11732
0.7778 Intermediate Similarity NPC313668
0.7778 Intermediate Similarity NPC118225
0.7778 Intermediate Similarity NPC298841
0.7778 Intermediate Similarity NPC315836
0.776 Intermediate Similarity NPC144625
0.7752 Intermediate Similarity NPC104585
0.7752 Intermediate Similarity NPC476221
0.7752 Intermediate Similarity NPC298783
0.7752 Intermediate Similarity NPC88668
0.7752 Intermediate Similarity NPC157817
0.7752 Intermediate Similarity NPC225385
0.7752 Intermediate Similarity NPC477709
0.775 Intermediate Similarity NPC475163

  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 NPC13710 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
0.8158 Intermediate Similarity NPD6686 Approved
0.808 Intermediate Similarity NPD7319 Approved
0.7984 Intermediate Similarity NPD7507 Approved
0.7805 Intermediate Similarity NPD8516 Approved
0.7805 Intermediate Similarity NPD8517 Approved
0.7805 Intermediate Similarity NPD8515 Approved
0.7805 Intermediate Similarity NPD8513 Phase 3
0.7805 Intermediate Similarity NPD7503 Approved
0.7712 Intermediate Similarity NPD6371 Approved
0.7611 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD7829 Approved
0.754 Intermediate Similarity NPD7830 Approved
0.746 Intermediate Similarity NPD6370 Approved
0.7458 Intermediate Similarity NPD6412 Phase 2
0.7458 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD7736 Approved
0.744 Intermediate Similarity NPD8294 Approved
0.744 Intermediate Similarity NPD8377 Approved
0.7419 Intermediate Similarity NPD7328 Approved
0.7419 Intermediate Similarity NPD7327 Approved
0.7387 Intermediate Similarity NPD7983 Approved
0.7381 Intermediate Similarity NPD8379 Approved
0.7381 Intermediate Similarity NPD8335 Approved
0.7381 Intermediate Similarity NPD8033 Approved
0.7381 Intermediate Similarity NPD8380 Approved
0.7381 Intermediate Similarity NPD8296 Approved
0.7381 Intermediate Similarity NPD8378 Approved
0.736 Intermediate Similarity NPD7516 Approved
0.7344 Intermediate Similarity NPD7492 Approved
0.7302 Intermediate Similarity NPD6319 Approved
0.7302 Intermediate Similarity NPD6054 Approved
0.7297 Intermediate Similarity NPD6698 Approved
0.7297 Intermediate Similarity NPD46 Approved
0.7287 Intermediate Similarity NPD8451 Approved
0.7287 Intermediate Similarity NPD6616 Approved
0.7236 Intermediate Similarity NPD8133 Approved
0.7231 Intermediate Similarity NPD8293 Discontinued
0.7231 Intermediate Similarity NPD8074 Phase 3
0.7231 Intermediate Similarity NPD8448 Approved
0.7231 Intermediate Similarity NPD7078 Approved
0.7213 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD6053 Discontinued
0.7154 Intermediate Similarity NPD6882 Approved
0.7143 Intermediate Similarity NPD7838 Discovery
0.7132 Intermediate Similarity NPD8328 Phase 3
0.7132 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD6016 Approved
0.7109 Intermediate Similarity NPD6015 Approved
0.7077 Intermediate Similarity NPD8340 Approved
0.7077 Intermediate Similarity NPD8342 Approved
0.7077 Intermediate Similarity NPD8341 Approved
0.7077 Intermediate Similarity NPD8299 Approved
0.7068 Intermediate Similarity NPD8391 Approved
0.7068 Intermediate Similarity NPD8390 Approved
0.7068 Intermediate Similarity NPD8392 Approved
0.7063 Intermediate Similarity NPD6009 Approved
0.7063 Intermediate Similarity NPD7115 Discovery
0.7054 Intermediate Similarity NPD5988 Approved
0.7043 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD6059 Approved
0.7018 Intermediate Similarity NPD5778 Approved
0.7018 Intermediate Similarity NPD5779 Approved
0.7016 Intermediate Similarity NPD8297 Approved
0.7 Intermediate Similarity NPD7642 Approved
0.6991 Remote Similarity NPD5785 Approved
0.6983 Remote Similarity NPD7839 Suspended
0.6977 Remote Similarity NPD8444 Approved
0.696 Remote Similarity NPD4632 Approved
0.693 Remote Similarity NPD6411 Approved
0.693 Remote Similarity NPD7637 Suspended
0.6875 Remote Similarity NPD7641 Discontinued
0.6829 Remote Similarity NPD6899 Approved
0.6829 Remote Similarity NPD6881 Approved
0.68 Remote Similarity NPD6650 Approved
0.68 Remote Similarity NPD6649 Approved
0.6797 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7260 Phase 2
0.6754 Remote Similarity NPD6101 Approved
0.6754 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6748 Remote Similarity NPD5697 Approved
0.6723 Remote Similarity NPD7638 Approved
0.6723 Remote Similarity NPD4225 Approved
0.672 Remote Similarity NPD7290 Approved
0.672 Remote Similarity NPD4634 Approved
0.672 Remote Similarity NPD6883 Approved
0.672 Remote Similarity NPD7102 Approved
0.6694 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD7639 Approved
0.6667 Remote Similarity NPD8080 Discontinued
0.6667 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6675 Approved
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD7640 Approved
0.6667 Remote Similarity NPD6402 Approved
0.6667 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD7128 Approved
0.6667 Remote Similarity NPD6617 Approved
0.664 Remote Similarity NPD6372 Approved
0.664 Remote Similarity NPD6013 Approved
0.664 Remote Similarity NPD6373 Approved
0.664 Remote Similarity NPD6012 Approved
0.664 Remote Similarity NPD6014 Approved
0.6617 Remote Similarity NPD7604 Phase 2
0.6591 Remote Similarity NPD5983 Phase 2
0.6577 Remote Similarity NPD6435 Approved
0.656 Remote Similarity NPD7320 Approved
0.656 Remote Similarity NPD6011 Approved
0.6549 Remote Similarity NPD5363 Approved
0.6544 Remote Similarity NPD8336 Approved
0.6544 Remote Similarity NPD6033 Approved
0.6544 Remote Similarity NPD8337 Approved
0.6525 Remote Similarity NPD5282 Discontinued
0.6519 Remote Similarity NPD6336 Discontinued
0.6508 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6508 Remote Similarity NPD8132 Clinical (unspecified phase)
0.65 Remote Similarity NPD6083 Phase 2
0.65 Remote Similarity NPD6084 Phase 2
0.6491 Remote Similarity NPD5786 Approved
0.648 Remote Similarity NPD5701 Approved
0.6475 Remote Similarity NPD5344 Discontinued
0.6466 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6449 Remote Similarity NPD5956 Approved
0.6435 Remote Similarity NPD7524 Approved
0.6429 Remote Similarity NPD5209 Approved
0.6423 Remote Similarity NPD5211 Phase 2
0.6397 Remote Similarity NPD8273 Phase 1
0.6396 Remote Similarity NPD5368 Approved
0.6393 Remote Similarity NPD6648 Approved
0.6393 Remote Similarity NPD4696 Approved
0.6393 Remote Similarity NPD5285 Approved
0.6393 Remote Similarity NPD5286 Approved
0.6372 Remote Similarity NPD5362 Discontinued
0.6364 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6358 Remote Similarity NPD7799 Discontinued
0.6357 Remote Similarity NPD8338 Approved
0.6357 Remote Similarity NPD6845 Suspended
0.6356 Remote Similarity NPD5281 Approved
0.6356 Remote Similarity NPD5284 Approved
0.6339 Remote Similarity NPD5369 Approved
0.6333 Remote Similarity NPD5695 Phase 3
0.6328 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6325 Remote Similarity NPD1695 Approved
0.632 Remote Similarity NPD4056 Clinical (unspecified phase)
0.632 Remote Similarity NPD8170 Clinical (unspecified phase)
0.632 Remote Similarity NPD4057 Clinical (unspecified phase)
0.632 Remote Similarity NPD5141 Approved
0.6316 Remote Similarity NPD7101 Approved
0.6316 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6316 Remote Similarity NPD7100 Approved
0.6316 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6293 Remote Similarity NPD4250 Approved
0.6293 Remote Similarity NPD4251 Approved
0.6291 Remote Similarity NPD8389 Clinical (unspecified phase)
0.629 Remote Similarity NPD5225 Approved
0.629 Remote Similarity NPD5226 Approved
0.629 Remote Similarity NPD5224 Approved
0.629 Remote Similarity NPD4633 Approved
0.6283 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6283 Remote Similarity NPD4269 Approved
0.6283 Remote Similarity NPD4270 Approved
0.6279 Remote Similarity NPD6401 Clinical (unspecified phase)
0.627 Remote Similarity NPD6008 Approved
0.6261 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6261 Remote Similarity NPD6082 Clinical (unspecified phase)
0.625 Remote Similarity NPD5790 Clinical (unspecified phase)
0.625 Remote Similarity NPD4821 Approved
0.625 Remote Similarity NPD4819 Approved
0.625 Remote Similarity NPD4822 Approved
0.625 Remote Similarity NPD4820 Approved
0.625 Remote Similarity NPD6067 Discontinued
0.6241 Remote Similarity NPD6335 Approved
0.624 Remote Similarity NPD5174 Approved
0.624 Remote Similarity NPD5175 Approved
0.623 Remote Similarity NPD4755 Approved
0.6228 Remote Similarity NPD6695 Phase 3
0.6222 Remote Similarity NPD6921 Approved
0.6218 Remote Similarity NPD6079 Approved
0.6212 Remote Similarity NPD6274 Approved
0.621 Remote Similarity NPD5223 Approved
0.6207 Remote Similarity NPD4249 Approved
0.6179 Remote Similarity NPD5696 Approved
0.6172 Remote Similarity NPD4730 Approved
0.6172 Remote Similarity NPD4729 Approved
0.6167 Remote Similarity NPD6399 Phase 3
0.6165 Remote Similarity NPD7500 Approved
0.6165 Remote Similarity NPD6317 Approved
0.616 Remote Similarity NPD7632 Discontinued
0.6154 Remote Similarity NPD8415 Approved
0.6133 Remote Similarity NPD7625 Phase 1
0.6129 Remote Similarity NPD4700 Approved
0.6121 Remote Similarity NPD1694 Approved
0.6119 Remote Similarity NPD6314 Approved
0.6119 Remote Similarity NPD6313 Approved
0.6111 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4252 Approved
0.6103 Remote Similarity NPD8267 Approved
0.6103 Remote Similarity NPD8268 Approved
0.6103 Remote Similarity NPD8269 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