Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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  Natural Product: NPC290449

*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

☑ 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

☑ 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
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 2000.0 nM PMID[470498]
NPT1289 Individual Protein Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens Km = 72000.0 nM PMID[470499]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency = 79432.8 nM PMID[470501]
NPT2930 Individual Protein Hemoglobin beta chain Homo sapiens Potency = 2511.89 nM PMID[470501]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 7943.3 nM PMID[470501]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 7943.3 nM PMID[470501]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 10000.0 nM PMID[470501]
NPT2930 Individual Protein Hemoglobin beta chain Homo sapiens Potency = 794.3 nM PMID[470501]
NPT1282 Individual Protein Microphthalmia-associated transcription factor Homo sapiens AC50 = 875.0 nM PMID[470502]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 29092.9 nM PMID[470502]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 89.1 nM PMID[470501]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 8912.5 nM PMID[470503]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 15848.9 nM PMID[470502]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 308.32 nM PMID[470504]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 334.2 nM PMID[470504]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 16330.52 nM PMID[470504]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 25118.86 nM PMID[470504]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 365.59 nM PMID[470504]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 325.84 nM PMID[470504]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 756.83 nM PMID[470504]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 360.58 nM PMID[470504]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 683.91 nM PMID[470504]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 748.17 nM PMID[470504]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 352.37 nM PMID[470504]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 11587.77 nM PMID[470504]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 267.92 nM PMID[470504]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 16032.45 nM PMID[470504]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 272.27 nM PMID[470504]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 1931.97 nM PMID[470504]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 325.84 nM PMID[470504]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 1741.81 nM PMID[470504]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 550.81 nM PMID[470504]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 21928.05 nM PMID[470504]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 5821.03 nM PMID[470504]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 42657.95 nM PMID[470504]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 633.87 nM PMID[470504]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 2421.03 nM PMID[470504]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 408.32 nM PMID[470504]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 306.2 nM PMID[470504]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 1137.63 nM PMID[470504]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 13899.53 nM PMID[470504]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 34119.29 nM PMID[470504]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 291.74 nM PMID[470504]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 20941.12 nM PMID[470504]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 233.88 nM PMID[470504]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 223.36 nM PMID[470504]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 12882.5 nM PMID[470504]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 473.15 nM PMID[470504]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 73.96 nM PMID[470504]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 19230.92 nM PMID[470504]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 9204.5 nM PMID[470504]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 32960.97 nM PMID[470504]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 1538.15 nM PMID[470504]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 881.05 nM PMID[470504]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 23988.33 nM PMID[470504]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 406.44 nM PMID[470504]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 855.07 nM PMID[470504]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 11350.11 nM PMID[470504]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 40831.94 nM PMID[470504]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 16292.96 nM PMID[470504]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 6501.3 nM PMID[470504]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 1039.92 nM PMID[470504]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 11350.11 nM PMID[470504]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 3443.5 nM PMID[470504]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 371.54 nM PMID[470504]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 265.46 nM PMID[470504]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 304.09 nM PMID[470504]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 63826.35 nM PMID[470504]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 3111.72 nM PMID[470504]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 292.42 nM PMID[470504]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 905.73 nM PMID[470504]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 734.51 nM PMID[470504]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 1016.25 nM PMID[470504]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 242.1 nM PMID[470504]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 19998.62 nM PMID[470504]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 788.86 nM PMID[470504]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 727.78 nM PMID[470504]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 26121.61 nM PMID[470504]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 13304.54 nM PMID[470504]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 142.89 nM PMID[470504]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 338.84 nM PMID[470504]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 290.9 nM PMID[470502]
NPT2971 Individual Protein DNA dC->dU-editing enzyme APOBEC-3F Homo sapiens Potency n.a. 3527.7 nM PMID[470502]
NPT2971 Individual Protein DNA dC->dU-editing enzyme APOBEC-3F Homo sapiens Potency n.a. 6513.1 nM PMID[470503]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 18356.4 nM PMID[470503]
NPT2971 Individual Protein DNA dC->dU-editing enzyme APOBEC-3F Homo sapiens Potency n.a. 3958.2 nM PMID[470502]
NPT2971 Individual Protein DNA dC->dU-editing enzyme APOBEC-3F Homo sapiens Potency n.a. 9200.0 nM PMID[470503]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 3162.3 nM PMID[470503]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 1584.9 nM PMID[470502]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 14581.0 nM PMID[470502]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 631.0 nM PMID[470501]
NPT157 Individual Protein Breast cancer type 1 susceptibility protein Homo sapiens Potency n.a. 11220.2 nM PMID[470502]
NPT1043 Individual Protein Glycoprotein hormones alpha chain Homo sapiens Potency n.a. 2818.4 nM PMID[470502]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 5173.5 nM PMID[470503]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 3958.2 nM PMID[470502]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 1995.3 nM PMID[470503]
NPT1486 Individual Protein Probable global transcription activator SNF2L2 Homo sapiens EC50 > 91170.0 nM PMID[470502]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 7307.8 nM PMID[470502]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 6309.6 nM PMID[470503]
NPT1291 Individual Protein Purine nucleoside phosphorylase Homo sapiens Inhibition = 16.0 % PMID[470505]
NPT4195 Individual Protein Transcriptional activator protein lasR Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) IC50 = 640.0 nM PMID[470506]
NPT2 Others Unspecified Km = 12600.0 nM PMID[470499]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6600.0 nM PMID[470499]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 18000.0 nM PMID[470499]
NPT2 Others Unspecified Km = 26600.0 nM PMID[470499]
NPT2 Others Unspecified EC50 = 10345.0 nM PMID[470502]
NPT2 Others Unspecified EC50 = 153.0 nM PMID[470502]
NPT2 Others Unspecified EC50 < 100.0 nM PMID[470502]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 3.2 nM PMID[470501]
NPT2 Others Unspecified IC50 > 80000.0 nM PMID[470502]
NPT2 Others Unspecified IC50 = 2560.0 nM PMID[470502]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 100000.0 nM PMID[470503]
NPT2 Others Unspecified Potency n.a. 707.9 nM PMID[470502]
NPT2 Others Unspecified Potency n.a. 115.8 nM PMID[470502]
NPT35 Others n.a. EC50 > 91170.0 nM PMID[470502]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 517.4 nM PMID[470502]
NPT2 Others Unspecified Potency n.a. 22387.2 nM PMID[470503]
NPT2 Others Unspecified Potency n.a. 28183.8 nM PMID[470503]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[470502]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = -0.08084 n.a. PMID[470507]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -3.42 % PMID[470508]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 4.66 % PMID[470509]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.5206 % PMID[470510]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 12.58 % PMID[470511]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 12.22 % PMID[470512]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 = 3720.0 nM PMID[470512]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 = 10340.0 nM PMID[470511]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 = 10380.0 nM PMID[470512]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 = 11210.0 nM PMID[470511]
NPT27 Others Unspecified Selectivity index = 2.79 n.a. PMID[470512]
NPT27 Others Unspecified Selectivity index = 1.08 n.a. PMID[470511]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 50100.0 nM PMID[470513]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 50118.72 nM PMID[470513]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 n.a. 23700.0 nM PMID[470513]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus pCC50 n.a. 4.63 n.a. PMID[470513]

☑ 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 NPC290449 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
0.7475 Intermediate Similarity NPC320256
0.7115 Intermediate Similarity NPC59314
0.6827 Remote Similarity NPC293163
0.6607 Remote Similarity NPC41958
0.6182 Remote Similarity NPC10466
0.6121 Remote Similarity NPC313547
0.6071 Remote Similarity NPC119133
0.6 Remote Similarity NPC327579
0.5854 Remote Similarity NPC5707
0.5798 Remote Similarity NPC63433
0.5741 Remote Similarity NPC51000
0.5702 Remote Similarity NPC240084

  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 NPC290449 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
0.7115 Intermediate Similarity NPD8837 Clinical (unspecified phase)
0.6372 Remote Similarity NPD9375 Discontinued
0.6337 Remote Similarity NPD9102 Approved
0.6337 Remote Similarity NPD9103 Approved
0.6325 Remote Similarity NPD9360 Approved
0.6325 Remote Similarity NPD237 Clinical (unspecified phase)
0.6207 Remote Similarity NPD9374 Approved
0.6071 Remote Similarity NPD9291 Approved
0.6034 Remote Similarity NPD9373 Approved
0.6 Remote Similarity NPD9607 Approved
0.6 Remote Similarity NPD307 Approved
0.595 Remote Similarity NPD9409 Discontinued
0.5917 Remote Similarity NPD9606 Approved
0.5854 Remote Similarity NPD8830 Phase 3
0.5741 Remote Similarity NPD8838 Approved
0.5669 Remote Similarity NPD515 Phase 1
0.5649 Remote Similarity NPD209 Clinical (unspecified phase)

  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