Natural Product: NPC265310

Natural Product IDNPC265310
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 MJPLGHSVCRZIQU-CQSZACIVSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 92280737
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0002585] O-methylated flavonoids
          • [CHEMONTID:0002592] 7-O-methylated flavonoids

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 MJPLGHSVCRZIQU-CQSZACIVSA-N
Standard InCHI InChI=1S/C17H16O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-7,9,14,19H,8H2,1-2H3/t14-/m1/s1
SMILES Cc1c(cc2c(C(=O)C[C@H](c3ccccc3)O2)c1O)OC

  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
NPO25128 Panax vietnamensis Species Araliaceae Eukaryota n.a. Vietnamese n.a. PMID[11325227]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[12542368]
NPO22637 Kunzea ambigua Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[15043420]
NPO10407 Petromyzon marinus Species Petromyzontidae Eukaryota n.a. n.a. n.a. PMID[15193266]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[28139925]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[31184894]
NPO24672 Helleborus purpurascens Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25557 Alternaria porri Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16885 Phonus arborescens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25321 Acantholimon glumaceum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5676 Annulohypoxylon multiforme Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28771 Clematis delavayi Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24735 Cupania latifolia Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24591 Trichosanthes dioica Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO19721 Impatiens roylei Species Balsaminaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8943 Juniperus californica Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22637 Kunzea ambigua Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17249 Lespedeza capitata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25410 Manilkara bidentata Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24821 Nidorella resedifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25128 Panax vietnamensis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10407 Petromyzon marinus Species Petromyzontidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24549 Scutellaria cordifrons Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24866 Smilax aspera Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23489 Stachys anisochila Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25468 Tabernaemontana amygdalifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24672 Helleborus purpurascens Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24672 Helleborus purpurascens Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16885 Phonus arborescens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28771 Clematis delavayi Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24821 Nidorella resedifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25128 Panax vietnamensis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24591 Trichosanthes dioica Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17249 Lespedeza capitata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10407 Petromyzon marinus Species Petromyzontidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24866 Smilax aspera Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24549 Scutellaria cordifrons Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24735 Cupania latifolia Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24672 Helleborus purpurascens Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25468 Tabernaemontana amygdalifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19721 Impatiens roylei Species Balsaminaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23489 Stachys anisochila Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22637 Kunzea ambigua Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8943 Juniperus californica Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25321 Acantholimon glumaceum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25557 Alternaria porri Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25410 Manilkara bidentata Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5676 Annulohypoxylon multiforme Species Xylariaceae 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 NPC265310 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
0.75 Intermediate Similarity NPC480993
0.7292 Intermediate Similarity NPC150648
0.7143 Intermediate Similarity NPC110038
0.6939 Remote Similarity NPC312391
0.6863 Remote Similarity NPC2416
0.6667 Remote Similarity NPC265871
0.6667 Remote Similarity NPC205093
0.6538 Remote Similarity NPC271590
0.6471 Remote Similarity NPC255106
0.6471 Remote Similarity NPC194432
0.6471 Remote Similarity NPC482119
0.6471 Remote Similarity NPC235165
0.6471 Remote Similarity NPC482120
0.6471 Remote Similarity NPC215885
0.6471 Remote Similarity NPC110776
0.64 Remote Similarity NPC248372
0.6275 Remote Similarity NPC37392
0.6275 Remote Similarity NPC177354
0.62 Remote Similarity NPC213322
0.6078 Remote Similarity NPC243083
0.6078 Remote Similarity NPC13768
0.6078 Remote Similarity NPC6407
0.6078 Remote Similarity NPC287246
0.6078 Remote Similarity NPC204515
0.6078 Remote Similarity NPC482487
0.6078 Remote Similarity NPC545184
0.6038 Remote Similarity NPC476153
0.6034 Remote Similarity NPC470131
0.6034 Remote Similarity NPC470132
0.5957 Remote Similarity NPC228184
0.5849 Remote Similarity NPC99597
0.5849 Remote Similarity NPC329203
0.5849 Remote Similarity NPC222342
0.58 Remote Similarity NPC485642
0.58 Remote Similarity NPC611561
0.5741 Remote Similarity NPC485881
0.5741 Remote Similarity NPC475267
0.569 Remote Similarity NPC1089
0.569 Remote Similarity NPC39045
0.5593 Remote Similarity NPC69674
0.5577 Remote Similarity NPC476480
0.5577 Remote Similarity NPC225153
0.5577 Remote Similarity NPC188243
0.5577 Remote Similarity NPC479876
0.5577 Remote Similarity NPC110228
0.5577 Remote Similarity NPC84585
0.5556 Remote Similarity NPC296917
0.5556 Remote Similarity NPC324386
0.5556 Remote Similarity NPC170907
0.5472 Remote Similarity NPC482121
0.5472 Remote Similarity NPC270964
0.5424 Remote Similarity NPC109183
0.5417 Remote Similarity NPC314329
0.5417 Remote Similarity NPC603208
0.541 Remote Similarity NPC486094
0.5357 Remote Similarity NPC18727
0.5357 Remote Similarity NPC48208
0.5357 Remote Similarity NPC601395
0.5333 Remote Similarity NPC95936
0.5333 Remote Similarity NPC175504
0.5333 Remote Similarity NPC250214
0.5333 Remote Similarity NPC3642
0.5283 Remote Similarity NPC22467
0.5273 Remote Similarity NPC274784
0.5273 Remote Similarity NPC73028
0.5273 Remote Similarity NPC20709
0.5179 Remote Similarity NPC480992
0.5179 Remote Similarity NPC606248
0.5111 Remote Similarity NPC603483
0.5098 Remote Similarity NPC99854
0.5094 Remote Similarity NPC140890
0.5091 Remote Similarity NPC167624
0.5091 Remote Similarity NPC166482
0.5091 Remote Similarity NPC162869
0.5088 Remote Similarity NPC469758

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC265310 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
0.6078 Remote Similarity NPD1550 Phase 2
0.5417 Remote Similarity NPD1547 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