Natural Product: NPC247751

Natural Product IDNPC247751
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 FVBVAZPEAOXENT-VRCCZKBWSA-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:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0001111] Flavonoid glycosides
          • [CHEMONTID:0001583] Flavonoid O-glycosides
            • [CHEMONTID:0003533] Flavonoid-7-O-glycosides

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 FVBVAZPEAOXENT-VRCCZKBWSA-N
Standard InCHI InChI=1S/C26H28O15/c1-8-18(30)22(34)24(36)26(38-8)40-13-3-2-9(4-10(13)27)14-5-11(28)17-15(39-14)6-16(20(32)21(17)33)41-25-23(35)19(31)12(29)7-37-25/h2-6,8,12,18-19,22-27,29-36H,7H2,1H3/t8-,12-,18-,19+,22+,23-,24-,25+,26+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1ccc(cc1O)c1cc(=O)c2c(cc(c(c2O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)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
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. PMID[18071251]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. faeces n.a. PMID[18323202]
NPO25456 Cortinarius infractus Species Cortinariaceae Eukaryota Toadstool n.a. n.a. PMID[20176490]
NPO25579 Alstonia pneumatophora Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[20576577]
NPO10051 Phyla nodiflora Species Verbenaceae Eukaryota n.a. aerial part n.a. PMID[25140335]
NPO23338 Cribrochalina dura Species Niphatidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25579 Alstonia pneumatophora Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25456 Cortinarius infractus Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10051 Phyla nodiflora Species Verbenaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24451 Gaylussacia frondosa Species Ericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24861 Usnea aciculifera Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24959 Chaenomeles cathayensis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO19268 Climacostomum virens Species Climacostomidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24761 Enicostema littorale Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24904 Mangifera gabonensis Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25688 Mikania congesta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25551 Monodora grandiflora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8634 Podocarpus mannii Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25270 Trichoderma roseum Species Hypocreaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25066 Werneria stuebelii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10051 Phyla nodiflora Species Verbenaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24451 Gaylussacia frondosa Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25270 Trichoderma roseum Species Hypocreaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25579 Alstonia pneumatophora Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25456 Cortinarius infractus Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24761 Enicostema littorale Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25688 Mikania congesta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25066 Werneria stuebelii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24959 Chaenomeles cathayensis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22874 Bombyx mori Species Bombycidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19268 Climacostomum virens Species Climacostomidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24904 Mangifera gabonensis Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8634 Podocarpus mannii Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23338 Cribrochalina dura Species Niphatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25551 Monodora grandiflora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24861 Usnea aciculifera Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10051 Phyla nodiflora Species Verbenaceae 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 NPC247751 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
0.6548 Remote Similarity NPC58716
0.631 Remote Similarity NPC45618
0.6235 Remote Similarity NPC146792
0.6136 Remote Similarity NPC605067
0.6105 Remote Similarity NPC209296
0.593 Remote Similarity NPC19709
0.5843 Remote Similarity NPC191306
0.5778 Remote Similarity NPC22832
0.5714 Remote Similarity NPC212678
0.5632 Remote Similarity NPC473043
0.5632 Remote Similarity NPC331652
0.5532 Remote Similarity NPC251417
0.5521 Remote Similarity NPC3583
0.5495 Remote Similarity NPC611303
0.5484 Remote Similarity NPC276377
0.5361 Remote Similarity NPC22062
0.5361 Remote Similarity NPC473634
0.5361 Remote Similarity NPC210073
0.5361 Remote Similarity NPC138811
0.5347 Remote Similarity NPC256760
0.5319 Remote Similarity NPC190003
0.5306 Remote Similarity NPC204693
0.5263 Remote Similarity NPC477848
0.5208 Remote Similarity NPC254540
0.5182 Remote Similarity NPC198199
0.5161 Remote Similarity NPC219904
0.5161 Remote Similarity NPC237435
0.5109 Remote Similarity NPC245014
0.5109 Remote Similarity NPC181712
0.5106 Remote Similarity NPC43211
0.5106 Remote Similarity NPC181616
0.5104 Remote Similarity NPC211594
0.5102 Remote Similarity NPC44931
0.5055 Remote Similarity NPC58053
0.505 Remote Similarity NPC470443
0.5044 Remote Similarity NPC120952

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC247751 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
0.6105 Remote Similarity NPD7054 Phase 4
0.5437 Remote Similarity NPD7472 Pre-clinical
0.5161 Remote Similarity NPD4338 Clinical (unspecified phase)

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