Natural Product: NPC101430

Natural Product IDNPC101430
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 QFLMUASKTWGRQE-CPKTYMGRSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 101236698
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0001586] Biflavonoids and polyflavonoids

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 QFLMUASKTWGRQE-CPKTYMGRSA-N
Standard InCHI InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54?,55?,56?,57?/m0/s1
SMILES c1cc(c(cc1C1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(c([C@@H]5c6c(cc(c([C@@H]7c8c(cc(cc8OC(c8ccc(c(c8)O)O)[C@H]7O)O)O)c6OC(c6ccc(c(c6)O)O)[C@H]5O)O)O)c4OC(c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)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
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25238 Rheum coreanum 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 NPC101430 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 NPC246202
1.0 High Similarity NPC224161
1.0 High Similarity NPC46335
1.0 High Similarity NPC279406
1.0 High Similarity NPC486519
0.9821 High Similarity NPC58190
0.9821 High Similarity NPC108811
0.9821 High Similarity NPC170103
0.9821 High Similarity NPC236202
0.9821 High Similarity NPC262911
0.9821 High Similarity NPC202742
0.8594 High Similarity NPC278548
0.8281 Intermediate Similarity NPC226809
0.8167 Intermediate Similarity NPC96576
0.8095 Intermediate Similarity NPC313116
0.8095 Intermediate Similarity NPC603340
0.7846 Intermediate Similarity NPC70409
0.7846 Intermediate Similarity NPC204770
0.7846 Intermediate Similarity NPC600551
0.7846 Intermediate Similarity NPC601980
0.7846 Intermediate Similarity NPC602065
0.7846 Intermediate Similarity NPC611024
0.7612 Intermediate Similarity NPC600630
0.7612 Intermediate Similarity NPC607896
0.7612 Intermediate Similarity NPC611369
0.7568 Intermediate Similarity NPC212614
0.7568 Intermediate Similarity NPC205613
0.7534 Intermediate Similarity NPC86630
0.75 Intermediate Similarity NPC294558
0.75 Intermediate Similarity NPC18185
0.75 Intermediate Similarity NPC263940
0.75 Intermediate Similarity NPC147743
0.75 Intermediate Similarity NPC4809
0.75 Intermediate Similarity NPC73517
0.7463 Intermediate Similarity NPC211561
0.7432 Intermediate Similarity NPC106601
0.7432 Intermediate Similarity NPC151474
0.7167 Intermediate Similarity NPC178054
0.7077 Intermediate Similarity NPC601999
0.7051 Intermediate Similarity NPC159526
0.6957 Remote Similarity NPC601997
0.6957 Remote Similarity NPC609211
0.6957 Remote Similarity NPC610665
0.6897 Remote Similarity NPC261619
0.6897 Remote Similarity NPC61477
0.6897 Remote Similarity NPC78770
0.6897 Remote Similarity NPC219876
0.6897 Remote Similarity NPC126029
0.6897 Remote Similarity NPC15658
0.6761 Remote Similarity NPC302549
0.6618 Remote Similarity NPC184245
0.6618 Remote Similarity NPC187801
0.6618 Remote Similarity NPC610920
0.6575 Remote Similarity NPC20050
0.6538 Remote Similarity NPC78074
0.6486 Remote Similarity NPC306267
0.64 Remote Similarity NPC135021
0.6389 Remote Similarity NPC272552
0.6389 Remote Similarity NPC226108
0.6389 Remote Similarity NPC322899
0.6364 Remote Similarity NPC9309
0.6329 Remote Similarity NPC478340
0.6301 Remote Similarity NPC46283
0.6301 Remote Similarity NPC469944
0.6267 Remote Similarity NPC478616
0.6267 Remote Similarity NPC478339
0.625 Remote Similarity NPC478337
0.625 Remote Similarity NPC478338
0.6216 Remote Similarity NPC44192
0.6087 Remote Similarity NPC277331
0.6087 Remote Similarity NPC100482
0.6071 Remote Similarity NPC478617
0.5867 Remote Similarity NPC65333
0.5867 Remote Similarity NPC134911
0.5857 Remote Similarity NPC82917
0.5738 Remote Similarity NPC207179
0.5738 Remote Similarity NPC167571
0.5738 Remote Similarity NPC278552
0.5696 Remote Similarity NPC471404
0.5694 Remote Similarity NPC165483
0.5663 Remote Similarity NPC479793
0.5616 Remote Similarity NPC28440
0.5541 Remote Similarity NPC155564
0.5529 Remote Similarity NPC479794
0.5484 Remote Similarity NPC268266
0.5484 Remote Similarity NPC42760
0.5484 Remote Similarity NPC220825
0.5484 Remote Similarity NPC268342
0.5373 Remote Similarity NPC171932
0.5342 Remote Similarity NPC20757
0.5342 Remote Similarity NPC227516
0.5323 Remote Similarity NPC601844
0.5147 Remote Similarity NPC16435
0.5111 Remote Similarity NPC185231
0.5075 Remote Similarity NPC36835
0.5075 Remote Similarity NPC246162
0.5075 Remote Similarity NPC9743
0.5075 Remote Similarity NPC260491
0.5075 Remote Similarity NPC61506
0.5075 Remote Similarity NPC240476

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC101430 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
0.6897 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6897 Remote Similarity NPD1613 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