Natural Product: NPC610263

Natural Product IDNPC610263
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 QFUXQRHAJWXPGP-SRRICDNISA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL4168231
PubChem CID n.a.
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]

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

  Chemical Representations

Standard InCHIKey QFUXQRHAJWXPGP-SRRICDNISA-N
Standard InCHI InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19+,20-
SMILES C[C@@H]1[C@H](C)[C@H](c2ccc3c(c2)OCO3)O[C@@H]1c1ccc2c(c1)OCO2

  Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0040-4039(01)99818-1]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[10924192]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. bark n.a. PMID[11045899]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[11421725]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[11754613]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. root n.a. PMID[14750033]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[15165135]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[15482936]
NPO12054 Holostylis reniformis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. PMID[17438049]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota roots n.a. n.a. PMID[18841903]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. bark n.a. PMID[19555186]
NPO29092 Machilus japonica Species Lauraceae Eukaryota leaves n.a. n.a. PMID[19719245]
NPO12054 Holostylis reniformis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. PMID[20961092]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota Roots n.a. n.a. PMID[24359277]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota Aerial Parts n.a. n.a. PMID[24387347]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. PMID[31642320]
NPO52924 Talauma hodgsonii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20628 Magnolia kachirachirai Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO47656 Himantandra baccata n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20173 Aristolochia triangularis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29092 Machilus japonica Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12054 Holostylis reniformis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29258 Virola oleifera Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29092 Machilus japonica Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20173 Aristolochia triangularis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29092 Machilus japonica Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12054 Holostylis reniformis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20173 Aristolochia triangularis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20323 Saururus chinensis Species Saururaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20173 Aristolochia triangularis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20628 Magnolia kachirachirai Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10574 Machilus thunbergii Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12054 Holostylis reniformis Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29092 Machilus japonica Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29258 Virola oleifera Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12012 Saururus cernuus Species Saururaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

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



  NP Quantity Composition/Concentration

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

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



 Biological Activity

Molecular-level activity

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

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT681 Cell line PC-12 Rattus norvegicus Activity n.a. n.a. n.a. PMID[29454919]

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity n.a. n.a. n.a. PMID[29454919]





 Experimental ADME

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





 Experimental Toxicity

Quantitative toxicity

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

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

Categorical toxicity labels

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

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

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

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

●  The left chart: Distribution of similarity level between NPC610263 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC271208
1.0 High Similarity NPC233224
0.8919 High Similarity NPC57119
0.8919 High Similarity NPC158471
0.8919 High Similarity NPC226862
0.7805 Intermediate Similarity NPC487685
0.7381 Intermediate Similarity NPC136750
0.7381 Intermediate Similarity NPC266848
0.7333 Intermediate Similarity NPC135777
0.7333 Intermediate Similarity NPC7744
0.725 Intermediate Similarity NPC480478
0.7174 Intermediate Similarity NPC142547
0.7174 Intermediate Similarity NPC228469
0.7174 Intermediate Similarity NPC488984
0.7174 Intermediate Similarity NPC488985
0.7027 Intermediate Similarity NPC216929
0.7027 Intermediate Similarity NPC312713
0.7027 Intermediate Similarity NPC126935
0.7027 Intermediate Similarity NPC65933
0.7027 Intermediate Similarity NPC57268
0.7027 Intermediate Similarity NPC172676
0.6585 Remote Similarity NPC171928
0.6585 Remote Similarity NPC158526
0.6585 Remote Similarity NPC129687
0.6585 Remote Similarity NPC33611
0.6585 Remote Similarity NPC16830
0.6585 Remote Similarity NPC100223
0.65 Remote Similarity NPC31530
0.6471 Remote Similarity NPC179521
0.6346 Remote Similarity NPC302506
0.6346 Remote Similarity NPC241846
0.6346 Remote Similarity NPC93610
0.6341 Remote Similarity NPC50683
0.6341 Remote Similarity NPC72046
0.6341 Remote Similarity NPC261812
0.6341 Remote Similarity NPC112571
0.6341 Remote Similarity NPC65183
0.6341 Remote Similarity NPC285725
0.6042 Remote Similarity NPC165128
0.6 Remote Similarity NPC227160
0.6 Remote Similarity NPC82111
0.6 Remote Similarity NPC483654
0.5745 Remote Similarity NPC189474
0.5714 Remote Similarity NPC487682
0.5652 Remote Similarity NPC158331
0.5532 Remote Similarity NPC487684
0.551 Remote Similarity NPC14022
0.551 Remote Similarity NPC601703
0.55 Remote Similarity NPC226153
0.549 Remote Similarity NPC24257
0.549 Remote Similarity NPC153620
0.5417 Remote Similarity NPC11258
0.5417 Remote Similarity NPC21867
0.5417 Remote Similarity NPC45774
0.5417 Remote Similarity NPC74914
0.541 Remote Similarity NPC304048
0.5385 Remote Similarity NPC9891
0.5385 Remote Similarity NPC88297
0.5385 Remote Similarity NPC186845
0.5294 Remote Similarity NPC469981
0.5217 Remote Similarity NPC137487
0.5192 Remote Similarity NPC298317
0.5192 Remote Similarity NPC255566
0.5192 Remote Similarity NPC101807
0.5098 Remote Similarity NPC177868
0.5094 Remote Similarity NPC483653

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC610263 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

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