Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC491341

Natural Product ID:  NPC491341
Common Name*:   Total Flavonoids
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  n.a.
Standard InCHI:  n.a.
SMILES:  n.a.
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   n.a.
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]

*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
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO24421 Agave salmiana Species Asparagaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO3286 Erythrina americana Species Fabaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[15730265]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO28265.1 Morus alba var. atropurpurea Varieties Moraceae Eukaryota n.a. twig n.a. PMID[19149258]
NPO14875 Morus cathayana Species Moraceae Eukaryota n.a. n.a. n.a. PMID[19338315]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota roots Whitessence Srl, Viterbo, Italy 2005-OCT PMID[21954959]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota n.a. root n.a. PMID[21954959]
NPO10590.1 Morus alba var. multicaulis Varieties Moraceae Eukaryota Fruits Zhenjiang, Jiangsu Province, China PMID[23060696]
NPO14875 Morus cathayana Species Moraceae Eukaryota Fruits Zhenjiang, Jiangsu Province, China PMID[23060696]
NPO28265.1 Morus alba var. atropurpurea Varieties Moraceae Eukaryota Fruits Zhenjiang, Jiangsu Province, China PMID[23060696]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota n.a. seed n.a. PMID[23497864]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Johor, Malaysia PMID[26399961]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Kelantan, Malaysia PMID[26399961]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Pahang, Malaysia PMID[26399961]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds DingXi, GanSu, China early autumn (from August to the beginning of September PMID[32545196]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds LanZhou, GanSu, China early autumn (from August to the beginning of September PMID[32545196]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 60 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 30 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 70 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 40 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 80 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 50 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 90 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 60 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China Maturation PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 70 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 80 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 90 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China Maturation PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 10 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 20 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 30 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 40 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 10 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 50 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 20 days after pollination PMID[33131958]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO3286 Erythrina americana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14875 Morus cathayana Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14875 Morus cathayana Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3286 Erythrina americana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3286 Erythrina americana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24421 Agave salmiana Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14875 Morus cathayana Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10590.1 Morus alba var. multicaulis Varieties Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3286 Erythrina americana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15265 Paeonia rockii Species Paeoniaceae 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
NPO5878 NPC491341 Extract solvent: Aqueous Flowers 246.1 ± 12.80 n.a. n.a. mg/100g of DM PMID[26399961]
NPO5878 NPC491341 Extract solvent: Aqueous Flowers 354.2 ± 11.24 n.a. n.a. mg/100g of DM PMID[26399961]
NPO5878 NPC491341 Extract solvent: Aqueous Flowers 330.8 ± 12.19 n.a. n.a. mg/100g of DM PMID[26399961]
NPO5878 NPC491341 Extract solvent: Ethanol Flowers 211.0 ± 11.55 n.a. n.a. mg/100g of DM PMID[26399961]
NPO5878 NPC491341 Extract solvent: Ethanol Flowers 312.5 ± 10.44 n.a. n.a. mg/100g of DM PMID[26399961]
NPO5878 NPC491341 Extract solvent: Ethanol Flowers 310.4 ± 11.72 n.a. n.a. mg/100g of DM PMID[26399961]
NPO11578 NPC491341 n.a. Flowers 7.79 ± 0.11 n.a. n.a. mg GAE/g of DW DOI[10.1007/s11130-020-00822-2]
NPO24421 NPC491341 n.a. Flowers 4.58 ± 0.03 n.a. n.a. mg GAE/g of DW DOI[10.1007/s11130-020-00822-2]
NPO3286 NPC491341 n.a. Flowers 25.34 ± 0.20 n.a. n.a. mg GAE/g of DW DOI[10.1007/s11130-020-00822-2]
NPO3506 NPC491341 n.a. Flowers 72.40 ± 1.38 n.a. n.a. mg GAE/g of DW DOI[10.1007/s11130-020-00822-2]
NPO15265 NPC491341 n.a. Fruits 47.65 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 76.23 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 84.05 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 100.07 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 90.08 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 108.37 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 41.08 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 53.67 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 22.18 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Fruits 89.91 n.a. n.a. mg/100g of DW PMID[33131958]
NPO10590.1 NPC491341 n.a. Fruits 150.32 ± 3.05 n.a. n.a. mg/100g PMID[23060696]
NPO10590.1 NPC491341 n.a. Fruits 60.00 ± 2.52 n.a. n.a. mg/100g PMID[23060696]
NPO14875 NPC491341 n.a. Fruits 40.94 ± 5.57 n.a. n.a. mg/100g PMID[23060696]
NPO28265.1 NPC491341 n.a. Fruits 100.09 ± 3.61 n.a. n.a. mg/100g PMID[23060696]
NPO28265.1 NPC491341 n.a. Fruits 50.67 ± 4.04 n.a. n.a. mg/100g PMID[23060696]
NPO28265.1 NPC491341 n.a. Fruits 59.67 ± 7.09 n.a. n.a. mg/100g PMID[23060696]
NPO28265.1 NPC491341 n.a. Fruits 90.00 ± 5.57 n.a. n.a. mg/100g PMID[23060696]
NPO42039 NPC491341 Extraction solvent: aqueous Leaves 7.44±0.429 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42039 NPC491341 Extraction solvent: aqueous Leaves 5.15 ±0.345 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42039 NPC491341 Extraction solvent: aqueous Leaves 6.20 ± 0.322 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42039 NPC491341 Extraction solvent: ethanol Leaves 4.66±0.284 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42039 NPC491341 Extraction solvent: ethanol Leaves 3.28 ±0.266 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42039 NPC491341 Extraction solvent: ethanol Leaves 3.58 ± 0.291 n.a. n.a. mg GAE/g of DM PMID[26613959]
NPO42044 NPC491341 n.a. n.a. 89.083 ± 4.375 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 85.01 ± 12.258 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 85.897 ± 7.965 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 83.908 ± 9.586 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 98.259 ± 1.444 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 93.907 ± 4.674 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 88.245 ± 17.739 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 91.878 ± 3.972 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. n.a. 92.605 ± 4.902 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO15265 NPC491341 n.a. Seeds 129.11 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 152.67 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 76.83 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 175.37 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 176.9 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 134.94 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 106.48 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 76.41 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 140.72 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC491341 n.a. Seeds 58.53 n.a. n.a. mg/100g of DW PMID[33131958]
NPO42044 NPC491341 n.a. Seeds 78.496 ± 2.033 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 85.146 ± 4.775 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 82.708 ± 3.257 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 74.769 ± 2.362 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 72.838 ± 1.031 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 89.031 ± 1.374 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 79.645 ± 2.417 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 79.352 ± 3.486 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]
NPO42044 NPC491341 n.a. Seeds 84.814 ± 3.275 n.a. n.a. mg QE/100 g of DM DOI[10.2139/ssrn.4105036]

☑ 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

☑ 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 NPC491341 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

  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 NPC491341 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

  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