Natural Product: NPC45295

Natural Product IDNPC45295
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 YTFTXKBJICNYCV-PXBBAZSNSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 193567
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0003567] Ergostane steroids
          • [CHEMONTID:0001403] Ergosterols and derivatives

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 YTFTXKBJICNYCV-PXBBAZSNSA-N
Standard InCHI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES CC(=C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C

  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
NPO29535 Samadera indica Species Simaroubaceae Eukaryota n.a. n.a. n.a. DOI[10.1039/C39770000295]
NPO29535 Samadera indica Species Simaroubaceae Eukaryota n.a. n.a. n.a. PMID[11429258]
NPO29535 Samadera indica Species Simaroubaceae Eukaryota n.a. stem n.a. PMID[8945767]
NPO6134 Vitis betulifolia Species Vitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2570 Cirsium wallichii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29535 Samadera indica Species Simaroubaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4295 Agarum cribrosum Species n.a. Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO292 Aglaia elliptica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1906 Catananche caerulea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO718 Corydalis calliantha Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2426 Corynascus setosus Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4819 Dryocosmus kuriphilus Species Cynipidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1279 Fritillaria cirrhosa Species Liliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5424 Phebalium whitei Species Rutaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5984 Rosa agrestis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7912 Salvia urolepis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4566 Solanderia secunda Species Hydractiniidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3758 Stiretrus anchorago Species Pentatomidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5266 Strychnos ligustrina Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17074 Trichosurus vulpecula Species Phalangeridae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7469 Veronica kellereri Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1279 Fritillaria cirrhosa Species Liliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO292 Aglaia elliptica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1279 Fritillaria cirrhosa Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1279 Fritillaria cirrhosa Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5424 Phebalium whitei Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5984 Rosa agrestis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4295 Agarum cribrosum Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2426 Corynascus setosus Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7469 Veronica kellereri Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO292 Aglaia elliptica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29535 Samadera indica Species Simaroubaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17074 Trichosurus vulpecula Species Phalangeridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6134 Vitis betulifolia Species Vitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1906 Catananche caerulea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1279 Fritillaria cirrhosa Species Liliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3758 Stiretrus anchorago Species Pentatomidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5266 Strychnos ligustrina Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7912 Salvia urolepis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO718 Corydalis calliantha Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4566 Solanderia secunda Species Hydractiniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2570 Cirsium wallichii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4819 Dryocosmus kuriphilus Species Cynipidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO574 Rumex nepalensis Species Polygonaceae 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 NPC45295 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
0.8571 High Similarity NPC134847
0.8367 Intermediate Similarity NPC136188
0.8367 Intermediate Similarity NPC28657
0.8333 Intermediate Similarity NPC162742
0.8333 Intermediate Similarity NPC304309
0.8333 Intermediate Similarity NPC470228
0.8163 Intermediate Similarity NPC22105
0.8163 Intermediate Similarity NPC34019
0.8163 Intermediate Similarity NPC107059
0.8 Intermediate Similarity NPC474216
0.7843 Intermediate Similarity NPC230301
0.7843 Intermediate Similarity NPC198968
0.7843 Intermediate Similarity NPC285893
0.7692 Intermediate Similarity NPC241290
0.7692 Intermediate Similarity NPC164840
0.7692 Intermediate Similarity NPC484739
0.7692 Intermediate Similarity NPC209944
0.7692 Intermediate Similarity NPC155986
0.7547 Intermediate Similarity NPC321381
0.7407 Intermediate Similarity NPC59453
0.7358 Intermediate Similarity NPC264245
0.7273 Intermediate Similarity NPC603646
0.7143 Intermediate Similarity NPC473943
0.7115 Intermediate Similarity NPC600590
0.7091 Intermediate Similarity NPC472265
0.7018 Intermediate Similarity NPC488870
0.6981 Remote Similarity NPC154330
0.6852 Remote Similarity NPC113733
0.6842 Remote Similarity NPC155011
0.6792 Remote Similarity NPC221758
0.6724 Remote Similarity NPC47761
0.6667 Remote Similarity NPC477522
0.6607 Remote Similarity NPC87604
0.6552 Remote Similarity NPC243985
0.6552 Remote Similarity NPC280710
0.6491 Remote Similarity NPC318495
0.6491 Remote Similarity NPC33913
0.6441 Remote Similarity NPC474164
0.6429 Remote Similarity NPC51014
0.6316 Remote Similarity NPC328714
0.6271 Remote Similarity NPC240650
0.6154 Remote Similarity NPC96319
0.6071 Remote Similarity NPC328313
0.5873 Remote Similarity NPC601043
0.5873 Remote Similarity NPC605412
0.569 Remote Similarity NPC84694
0.569 Remote Similarity NPC143182
0.5667 Remote Similarity NPC1272
0.5667 Remote Similarity NPC470614
0.5614 Remote Similarity NPC151519
0.5517 Remote Similarity NPC109546
0.5517 Remote Similarity NPC20688
0.5517 Remote Similarity NPC317458
0.5517 Remote Similarity NPC47982
0.55 Remote Similarity NPC31564
0.5439 Remote Similarity NPC81306
0.5424 Remote Similarity NPC76879
0.5385 Remote Similarity NPC176012
0.5345 Remote Similarity NPC244488
0.5323 Remote Similarity NPC474752
0.5323 Remote Similarity NPC26117
0.5323 Remote Similarity NPC19607
0.5323 Remote Similarity NPC474683
0.5294 Remote Similarity NPC235126
0.5294 Remote Similarity NPC242419
0.5246 Remote Similarity NPC145879
0.5231 Remote Similarity NPC474349
0.5217 Remote Similarity NPC147835
0.5217 Remote Similarity NPC253645
0.5217 Remote Similarity NPC85001
0.5217 Remote Similarity NPC95920
0.5167 Remote Similarity NPC28862
0.5161 Remote Similarity NPC153987
0.5143 Remote Similarity NPC486119
0.5082 Remote Similarity NPC317927
0.5075 Remote Similarity NPC5985
0.5072 Remote Similarity NPC309493

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC45295 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
0.8367 Intermediate Similarity NPD6942 Phase 4
0.7843 Intermediate Similarity NPD7339 Approved
0.6792 Remote Similarity NPD4786 Phase 1
0.6154 Remote Similarity NPD3701 Pre-clinical
0.5614 Remote Similarity NPD3667 Phase 4

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