Natural Product: NPC607425

Natural Product IDNPC607425
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 URLVCROWVOSNPT-XWWWTYMSSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL13700
PubChem CID n.a.
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]

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 URLVCROWVOSNPT-XWWWTYMSSA-N
Standard InCHI InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35+,36+/m1/s1
SMILES CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1

  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
NPO15739 Rollinia mucosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10654411]
NPO15739 Rollinia mucosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[12608866]
NPO15739 Rollinia mucosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[8778247]
NPO15739 Rollinia mucosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO54546 Rollinia membranacea Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15739 Rollinia mucosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]

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
NPT28880 Protein complex Mitochondrial complex I; NADH oxidoreductase Bos taurus IC50 = 0.58 nM DOI[10.1016/S0960-894X(97)00171-6]

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 NPC607425 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 NPC25764
1.0 High Similarity NPC235809
1.0 High Similarity NPC39279
1.0 High Similarity NPC39167
1.0 High Similarity NPC292809
1.0 High Similarity NPC202055
1.0 High Similarity NPC606804
1.0 High Similarity NPC608574
0.9302 High Similarity NPC473156
0.9302 High Similarity NPC282815
0.9302 High Similarity NPC600956
0.9091 High Similarity NPC473671
0.9091 High Similarity NPC219652
0.9091 High Similarity NPC475268
0.9091 High Similarity NPC473840
0.9091 High Similarity NPC470400
0.9091 High Similarity NPC77871
0.9091 High Similarity NPC9678
0.9091 High Similarity NPC319036
0.9091 High Similarity NPC605867
0.8889 High Similarity NPC132940
0.8864 High Similarity NPC610454
0.878 High Similarity NPC73310
0.878 High Similarity NPC473529
0.878 High Similarity NPC180363
0.878 High Similarity NPC94875
0.878 High Similarity NPC11332
0.878 High Similarity NPC145914
0.878 High Similarity NPC601174
0.878 High Similarity NPC601403
0.878 High Similarity NPC603568
0.878 High Similarity NPC604330
0.878 High Similarity NPC608300
0.878 High Similarity NPC611200
0.878 High Similarity NPC611571
0.8696 High Similarity NPC20533
0.8696 High Similarity NPC485250
0.8696 High Similarity NPC605396
0.8667 High Similarity NPC25703
0.8444 Intermediate Similarity NPC473649
0.8444 Intermediate Similarity NPC154097
0.8444 Intermediate Similarity NPC159750
0.8444 Intermediate Similarity NPC73248
0.8444 Intermediate Similarity NPC470401
0.8444 Intermediate Similarity NPC600524
0.8444 Intermediate Similarity NPC608355
0.8333 Intermediate Similarity NPC120398
0.8333 Intermediate Similarity NPC473995
0.8333 Intermediate Similarity NPC471567
0.8261 Intermediate Similarity NPC604764
0.8182 Intermediate Similarity NPC329829
0.8182 Intermediate Similarity NPC475159
0.8182 Intermediate Similarity NPC131002
0.8182 Intermediate Similarity NPC473780
0.8182 Intermediate Similarity NPC604521
0.7843 Intermediate Similarity NPC473520
0.7826 Intermediate Similarity NPC81045
0.7826 Intermediate Similarity NPC39754
0.7826 Intermediate Similarity NPC171135
0.7826 Intermediate Similarity NPC61257
0.7826 Intermediate Similarity NPC320569
0.7826 Intermediate Similarity NPC133730
0.7826 Intermediate Similarity NPC191929
0.7826 Intermediate Similarity NPC100454
0.7826 Intermediate Similarity NPC242364
0.7826 Intermediate Similarity NPC172821
0.7826 Intermediate Similarity NPC156804
0.7826 Intermediate Similarity NPC274446
0.7826 Intermediate Similarity NPC485251
0.7826 Intermediate Similarity NPC151403
0.7826 Intermediate Similarity NPC261952
0.7826 Intermediate Similarity NPC605171
0.7692 Intermediate Similarity NPC473905
0.766 Intermediate Similarity NPC93794
0.766 Intermediate Similarity NPC473504
0.766 Intermediate Similarity NPC163093
0.766 Intermediate Similarity NPC144415
0.766 Intermediate Similarity NPC81778
0.766 Intermediate Similarity NPC40066
0.766 Intermediate Similarity NPC607439
0.766 Intermediate Similarity NPC608157
0.75 Intermediate Similarity NPC241360
0.75 Intermediate Similarity NPC293136
0.7451 Intermediate Similarity NPC89001
0.7391 Intermediate Similarity NPC100921
0.7391 Intermediate Similarity NPC477018
0.7347 Intermediate Similarity NPC42598
0.7347 Intermediate Similarity NPC65930
0.72 Intermediate Similarity NPC329838
0.72 Intermediate Similarity NPC602738
0.6977 Remote Similarity NPC609415
0.6923 Remote Similarity NPC169511
0.6923 Remote Similarity NPC258068
0.6923 Remote Similarity NPC287164
0.6923 Remote Similarity NPC234077
0.6923 Remote Similarity NPC476583
0.6863 Remote Similarity NPC329615
0.6809 Remote Similarity NPC606043
0.6792 Remote Similarity NPC477014
0.6792 Remote Similarity NPC477013
0.6667 Remote Similarity NPC107986
0.6667 Remote Similarity NPC223871
0.6667 Remote Similarity NPC231009
0.6667 Remote Similarity NPC103284
0.6667 Remote Similarity NPC110710
0.6667 Remote Similarity NPC1083
0.6667 Remote Similarity NPC239517
0.6667 Remote Similarity NPC82795
0.6667 Remote Similarity NPC286338
0.6667 Remote Similarity NPC603931
0.6667 Remote Similarity NPC604237
0.6545 Remote Similarity NPC91067
0.6538 Remote Similarity NPC309211
0.6538 Remote Similarity NPC477010
0.6531 Remote Similarity NPC488253
0.6531 Remote Similarity NPC473669
0.6531 Remote Similarity NPC488251
0.6481 Remote Similarity NPC480082
0.6429 Remote Similarity NPC253801
0.6429 Remote Similarity NPC477015
0.6415 Remote Similarity NPC477012
0.64 Remote Similarity NPC232555
0.64 Remote Similarity NPC171174
0.64 Remote Similarity NPC114694
0.64 Remote Similarity NPC485248
0.64 Remote Similarity NPC142117
0.64 Remote Similarity NPC480249
0.64 Remote Similarity NPC485249
0.64 Remote Similarity NPC240695
0.6316 Remote Similarity NPC473663
0.6316 Remote Similarity NPC473723
0.6316 Remote Similarity NPC475173
0.6275 Remote Similarity NPC488632
0.6275 Remote Similarity NPC134865
0.6275 Remote Similarity NPC103523
0.6275 Remote Similarity NPC488627
0.6275 Remote Similarity NPC488631
0.6275 Remote Similarity NPC477011
0.625 Remote Similarity NPC280612
0.6182 Remote Similarity NPC320458
0.6154 Remote Similarity NPC280621
0.6154 Remote Similarity NPC48338
0.6154 Remote Similarity NPC488628
0.6078 Remote Similarity NPC182383
0.6038 Remote Similarity NPC178215
0.6038 Remote Similarity NPC473687
0.6038 Remote Similarity NPC204686
0.6038 Remote Similarity NPC219498
0.6038 Remote Similarity NPC308412
0.6038 Remote Similarity NPC134885
0.6038 Remote Similarity NPC488247
0.6038 Remote Similarity NPC210218
0.6038 Remote Similarity NPC488248
0.5965 Remote Similarity NPC322529
0.5926 Remote Similarity NPC20621
0.5926 Remote Similarity NPC318963
0.5926 Remote Similarity NPC134807
0.5926 Remote Similarity NPC488250
0.5926 Remote Similarity NPC605101
0.5893 Remote Similarity NPC488623
0.5893 Remote Similarity NPC488624
0.5893 Remote Similarity NPC488629
0.5818 Remote Similarity NPC473478
0.5818 Remote Similarity NPC69082
0.5818 Remote Similarity NPC473651
0.5818 Remote Similarity NPC488249
0.5818 Remote Similarity NPC66346
0.575 Remote Similarity NPC84038
0.5714 Remote Similarity NPC283085
0.5714 Remote Similarity NPC132496
0.5714 Remote Similarity NPC130359
0.5714 Remote Similarity NPC14901
0.566 Remote Similarity NPC47937
0.56 Remote Similarity NPC112685
0.5574 Remote Similarity NPC477017
0.5574 Remote Similarity NPC477016
0.5556 Remote Similarity NPC480079
0.5532 Remote Similarity NPC608138
0.549 Remote Similarity NPC228411
0.549 Remote Similarity NPC480072
0.5455 Remote Similarity NPC478998
0.5439 Remote Similarity NPC231096
0.5439 Remote Similarity NPC475581
0.5439 Remote Similarity NPC62118
0.5439 Remote Similarity NPC107717
0.5439 Remote Similarity NPC488252
0.5439 Remote Similarity NPC606740
0.5439 Remote Similarity NPC608614
0.5424 Remote Similarity NPC488630
0.5424 Remote Similarity NPC488625
0.5424 Remote Similarity NPC488626
0.537 Remote Similarity NPC480078
0.537 Remote Similarity NPC480071
0.5357 Remote Similarity NPC600188
0.5345 Remote Similarity NPC233551
0.5345 Remote Similarity NPC40376
0.5345 Remote Similarity NPC21208
0.5263 Remote Similarity NPC473707
0.5263 Remote Similarity NPC20339

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC607425 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
NPD

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