Natural Product: NPC194293

Natural Product IDNPC194293
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 SVCOZYRNFNGOCW-NLQUTMPVSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID n.a.
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0001013] Steroidal glycosides
          • [CHEMONTID:0002364] Steroidal saponins

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 SVCOZYRNFNGOCW-NLQUTMPVSA-N
Standard InCHI InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+/m1/s1
SMILES C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O

  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
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[11599360]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. seed n.a. PMID[21381697]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[37120447]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7639 Senecio isatideus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14100 Persea kusanoi Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2263 Croton megistocarpus Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8075 Cacospongia scalaris Species Thorectidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7639 Senecio isatideus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8075 Cacospongia scalaris Species Thorectidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2263 Croton megistocarpus Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14100 Persea kusanoi Species Lauraceae 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

In vivo activity

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





 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 NPC194293 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 NPC249265
0.9479 High Similarity NPC73243
0.9479 High Similarity NPC244086
0.9479 High Similarity NPC84956
0.9286 High Similarity NPC247037
0.8922 High Similarity NPC23808
0.8922 High Similarity NPC87998
0.8462 Intermediate Similarity NPC218571
0.8462 Intermediate Similarity NPC487615
0.82 Intermediate Similarity NPC98696
0.7981 Intermediate Similarity NPC102016
0.7981 Intermediate Similarity NPC95051
0.7818 Intermediate Similarity NPC232054
0.7547 Intermediate Similarity NPC475182
0.7431 Intermediate Similarity NPC475333
0.7431 Intermediate Similarity NPC224098
0.7431 Intermediate Similarity NPC208383
0.7364 Intermediate Similarity NPC194207
0.7364 Intermediate Similarity NPC22779
0.7182 Intermediate Similarity NPC486386
0.7064 Intermediate Similarity NPC480555
0.7064 Intermediate Similarity NPC150372
0.7054 Intermediate Similarity NPC254255
0.7009 Intermediate Similarity NPC480556
0.6957 Remote Similarity NPC308140
0.6952 Remote Similarity NPC94272
0.6789 Remote Similarity NPC470433
0.6789 Remote Similarity NPC46190
0.6789 Remote Similarity NPC171073
0.6581 Remote Similarity NPC480553
0.6435 Remote Similarity NPC269297
0.6435 Remote Similarity NPC222202
0.6429 Remote Similarity NPC248746
0.6429 Remote Similarity NPC122819
0.641 Remote Similarity NPC480554
0.6355 Remote Similarity NPC476538
0.6355 Remote Similarity NPC476539
0.6262 Remote Similarity NPC476540
0.6262 Remote Similarity NPC476541
0.6261 Remote Similarity NPC98018
0.6261 Remote Similarity NPC284104
0.6261 Remote Similarity NPC103616
0.6239 Remote Similarity NPC485601
0.6228 Remote Similarity NPC42171
0.6132 Remote Similarity NPC291203
0.6132 Remote Similarity NPC217205
0.6129 Remote Similarity NPC224314
0.6116 Remote Similarity NPC287885
0.6102 Remote Similarity NPC309278
0.6038 Remote Similarity NPC485602
0.6 Remote Similarity NPC165439
0.5966 Remote Similarity NPC13193
0.5948 Remote Similarity NPC6806
0.5929 Remote Similarity NPC113044
0.5929 Remote Similarity NPC283829
0.5929 Remote Similarity NPC161676
0.5902 Remote Similarity NPC84111
0.5902 Remote Similarity NPC287483
0.5902 Remote Similarity NPC470865
0.5826 Remote Similarity NPC486388
0.5812 Remote Similarity NPC300557
0.5812 Remote Similarity NPC124677
0.5798 Remote Similarity NPC51520
0.5798 Remote Similarity NPC303069
0.5752 Remote Similarity NPC306991
0.566 Remote Similarity NPC485600
0.5652 Remote Similarity NPC305423
0.5641 Remote Similarity NPC265275
0.5641 Remote Similarity NPC602423
0.5614 Remote Similarity NPC470432
0.5614 Remote Similarity NPC230507
0.5593 Remote Similarity NPC477809
0.5581 Remote Similarity NPC477808
0.5574 Remote Similarity NPC32361
0.552 Remote Similarity NPC92297
0.5517 Remote Similarity NPC485599
0.55 Remote Similarity NPC150057
0.55 Remote Similarity NPC147753
0.5492 Remote Similarity NPC470863
0.5478 Remote Similarity NPC6295
0.5364 Remote Similarity NPC181845
0.5345 Remote Similarity NPC15249
0.5345 Remote Similarity NPC25455
0.5289 Remote Similarity NPC471464
0.5254 Remote Similarity NPC470748
0.5254 Remote Similarity NPC14704
0.5234 Remote Similarity NPC31896
0.5227 Remote Similarity NPC273002
0.5217 Remote Similarity NPC19400
0.5191 Remote Similarity NPC248202
0.5179 Remote Similarity NPC272015
0.5122 Remote Similarity NPC128572
0.512 Remote Similarity NPC475550
0.5085 Remote Similarity NPC485595
0.5079 Remote Similarity NPC470861
0.5074 Remote Similarity NPC263359
0.5041 Remote Similarity NPC274200
0.5041 Remote Similarity NPC40440
0.5039 Remote Similarity NPC477811
0.5037 Remote Similarity NPC208832

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC194293 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
0.6429 Remote Similarity NPD8449 Approved
0.55 Remote Similarity NPD8450 Suspended

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