Natural Product: NPC608138

Natural Product IDNPC608138
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 OKFLZRPANVZVIQ-KNYYLJOQSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL462816
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 OKFLZRPANVZVIQ-KNYYLJOQSA-N
Standard InCHI InChI=1S/C35H66O5/c1-3-4-5-6-7-8-9-10-11-12-14-18-23-32(36)24-19-15-13-16-20-25-33(37)26-21-17-22-27-34(38)29-31-28-30(2)40-35(31)39/h28,30,32-34,36-38H,3-27,29H2,1-2H3/t30-,32-,33-,34+/m0/s1
SMILES CCCCCCCCCCCCCC[C@H](O)CCCCCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=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
NPO6886 Asimina longifolia Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[7494147]
NPO6886 Asimina longifolia Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[8627602]
NPO6886 Asimina longifolia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6886 Asimina longifolia Species Annonaceae 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
NPT81 Cell line A549 Homo sapiens ED50 = 1.1 10'-2 ug/ml PMID[10096871]
NPT306 Cell line PC-3 Homo sapiens ED50 = 4.0 10'-1 ug/ml PMID[10096871]
NPT83 Cell line MCF7 Homo sapiens ED50 = 3.4 ug ml-1 PMID[10096871]
NPT783 Cell line MIA PaCa-2 Homo sapiens ED50 = 1.1 10'-2 ug/ml PMID[10096871]
NPT139 Cell line HT-29 Homo sapiens ED50 = 6.1 10'-1 ug/ml PMID[10096871]
NPT376 Cell line A498 Homo sapiens ED50 = 3.9 10'-2 ug/ml PMID[10096871]

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
- Artemia LC50 = 12.0 ug.mL-1 PMID[10096871]

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 NPC608138 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
0.825 Intermediate Similarity NPC107986
0.825 Intermediate Similarity NPC223871
0.825 Intermediate Similarity NPC231009
0.825 Intermediate Similarity NPC103284
0.825 Intermediate Similarity NPC110710
0.825 Intermediate Similarity NPC1083
0.825 Intermediate Similarity NPC82795
0.825 Intermediate Similarity NPC286338
0.825 Intermediate Similarity NPC603931
0.825 Intermediate Similarity NPC604237
0.8049 Intermediate Similarity NPC488253
0.8049 Intermediate Similarity NPC473669
0.8049 Intermediate Similarity NPC488251
0.8 Intermediate Similarity NPC606043
0.7857 Intermediate Similarity NPC232555
0.7857 Intermediate Similarity NPC171174
0.7857 Intermediate Similarity NPC182383
0.7857 Intermediate Similarity NPC114694
0.7857 Intermediate Similarity NPC485248
0.7857 Intermediate Similarity NPC142117
0.7857 Intermediate Similarity NPC480249
0.7857 Intermediate Similarity NPC485249
0.7857 Intermediate Similarity NPC240695
0.775 Intermediate Similarity NPC112685
0.7674 Intermediate Similarity NPC93794
0.7674 Intermediate Similarity NPC488632
0.7674 Intermediate Similarity NPC473504
0.7674 Intermediate Similarity NPC488246
0.7674 Intermediate Similarity NPC81778
0.7674 Intermediate Similarity NPC40066
0.7674 Intermediate Similarity NPC47937
0.7674 Intermediate Similarity NPC480080
0.75 Intermediate Similarity NPC480079
0.7442 Intermediate Similarity NPC81045
0.7442 Intermediate Similarity NPC39754
0.7442 Intermediate Similarity NPC171135
0.7442 Intermediate Similarity NPC61257
0.7442 Intermediate Similarity NPC320569
0.7442 Intermediate Similarity NPC133730
0.7442 Intermediate Similarity NPC191929
0.7442 Intermediate Similarity NPC100454
0.7442 Intermediate Similarity NPC242364
0.7442 Intermediate Similarity NPC172821
0.7442 Intermediate Similarity NPC274446
0.7442 Intermediate Similarity NPC485251
0.7442 Intermediate Similarity NPC151403
0.7442 Intermediate Similarity NPC261952
0.7442 Intermediate Similarity NPC605171
0.7333 Intermediate Similarity NPC178215
0.7333 Intermediate Similarity NPC42598
0.7273 Intermediate Similarity NPC134865
0.7273 Intermediate Similarity NPC103523
0.7273 Intermediate Similarity NPC488627
0.7273 Intermediate Similarity NPC488631
0.7174 Intermediate Similarity NPC488250
0.7111 Intermediate Similarity NPC280621
0.7111 Intermediate Similarity NPC48338
0.7111 Intermediate Similarity NPC488628
0.7021 Intermediate Similarity NPC473707
0.7021 Intermediate Similarity NPC69082
0.7021 Intermediate Similarity NPC488249
0.7021 Intermediate Similarity NPC20339
0.6957 Remote Similarity NPC473687
0.6957 Remote Similarity NPC204686
0.6957 Remote Similarity NPC219498
0.6957 Remote Similarity NPC308412
0.6957 Remote Similarity NPC134885
0.6957 Remote Similarity NPC488247
0.6957 Remote Similarity NPC210218
0.6957 Remote Similarity NPC488248
0.6889 Remote Similarity NPC477011
0.6809 Remote Similarity NPC20621
0.6809 Remote Similarity NPC318963
0.6809 Remote Similarity NPC602738
0.6809 Remote Similarity NPC605101
0.6667 Remote Similarity NPC473478
0.6667 Remote Similarity NPC473651
0.6667 Remote Similarity NPC66346
0.6591 Remote Similarity NPC100921
0.6591 Remote Similarity NPC475159
0.6591 Remote Similarity NPC131002
0.6591 Remote Similarity NPC473780
0.6591 Remote Similarity NPC477018
0.6591 Remote Similarity NPC604521
0.6531 Remote Similarity NPC231096
0.6531 Remote Similarity NPC475581
0.6531 Remote Similarity NPC283085
0.6531 Remote Similarity NPC169511
0.6531 Remote Similarity NPC62118
0.6531 Remote Similarity NPC287164
0.6531 Remote Similarity NPC234077
0.6531 Remote Similarity NPC107717
0.6531 Remote Similarity NPC130359
0.6531 Remote Similarity NPC488252
0.6531 Remote Similarity NPC14901
0.6531 Remote Similarity NPC488244
0.65 Remote Similarity NPC609415
0.6458 Remote Similarity NPC134807
0.64 Remote Similarity NPC488623
0.64 Remote Similarity NPC488624
0.64 Remote Similarity NPC233551
0.64 Remote Similarity NPC40376
0.64 Remote Similarity NPC21208
0.64 Remote Similarity NPC488629
0.6304 Remote Similarity NPC156804
0.6275 Remote Similarity NPC239517
0.62 Remote Similarity NPC132496
0.62 Remote Similarity NPC606740
0.62 Remote Similarity NPC608614
0.617 Remote Similarity NPC473649
0.617 Remote Similarity NPC473156
0.617 Remote Similarity NPC154097
0.617 Remote Similarity NPC159750
0.617 Remote Similarity NPC73248
0.617 Remote Similarity NPC282815
0.617 Remote Similarity NPC470401
0.617 Remote Similarity NPC600956
0.617 Remote Similarity NPC610454
0.6154 Remote Similarity NPC488630
0.6154 Remote Similarity NPC488625
0.6154 Remote Similarity NPC91067
0.6154 Remote Similarity NPC488626
0.6154 Remote Similarity NPC480081
0.6042 Remote Similarity NPC473671
0.6042 Remote Similarity NPC475268
0.6042 Remote Similarity NPC470400
0.6042 Remote Similarity NPC77871
0.6042 Remote Similarity NPC9678
0.6042 Remote Similarity NPC319036
0.6042 Remote Similarity NPC604764
0.6042 Remote Similarity NPC605867
0.5926 Remote Similarity NPC473663
0.5926 Remote Similarity NPC473723
0.5926 Remote Similarity NPC475173
0.5918 Remote Similarity NPC132940
0.5909 Remote Similarity NPC73310
0.5909 Remote Similarity NPC473529
0.5909 Remote Similarity NPC180363
0.5909 Remote Similarity NPC94875
0.5909 Remote Similarity NPC11332
0.5909 Remote Similarity NPC145914
0.5909 Remote Similarity NPC601174
0.5909 Remote Similarity NPC601403
0.5909 Remote Similarity NPC603568
0.5909 Remote Similarity NPC604330
0.5909 Remote Similarity NPC608300
0.5909 Remote Similarity NPC611200
0.5909 Remote Similarity NPC611571
0.5833 Remote Similarity NPC163093
0.5818 Remote Similarity NPC488245
0.58 Remote Similarity NPC309211
0.58 Remote Similarity NPC329838
0.58 Remote Similarity NPC20533
0.58 Remote Similarity NPC477010
0.5714 Remote Similarity NPC482766
0.5714 Remote Similarity NPC279267
0.5577 Remote Similarity NPC258068
0.5577 Remote Similarity NPC476583
0.5532 Remote Similarity NPC25764
0.5532 Remote Similarity NPC235809
0.5532 Remote Similarity NPC329829
0.5532 Remote Similarity NPC39279
0.5532 Remote Similarity NPC39167
0.5532 Remote Similarity NPC292809
0.5532 Remote Similarity NPC202055
0.5532 Remote Similarity NPC606804
0.5532 Remote Similarity NPC607425
0.5532 Remote Similarity NPC608574
0.5472 Remote Similarity NPC89001
0.5472 Remote Similarity NPC477014
0.5472 Remote Similarity NPC477013
0.5283 Remote Similarity NPC120398
0.5283 Remote Similarity NPC471567
0.5273 Remote Similarity NPC280612
0.52 Remote Similarity NPC144415
0.52 Remote Similarity NPC600524
0.52 Remote Similarity NPC607439
0.52 Remote Similarity NPC608157
0.52 Remote Similarity NPC608355
0.5135 Remote Similarity NPC84038
0.5128 Remote Similarity NPC106872
0.5098 Remote Similarity NPC219652
0.5098 Remote Similarity NPC473840
0.5098 Remote Similarity NPC241360
0.5098 Remote Similarity NPC293136

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC608138 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