NPASS Compound

Natural Product: NPC584500

Natural Product ID	NPC584500
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	8-hydroxynonadecyl decanoate
IUPAC Name	8-hydroxynonadecyl decanoate
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
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

RDKit 3D 90 89 0 0 0 0 0 0 0 0999 V2000 -13.7213 -1.0389 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2288 -0.9899 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5150 -0.9030 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0195 -0.8486 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5951 0.3580 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0640 0.3608 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7159 1.5624 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 1.7079 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 1.8311 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 2.0942 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 1.2564 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 0.8760 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 0.0865 1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 0.3421 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 1.2181 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 1.7561 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 0.9306 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -0.0502 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.1472 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -2.1852 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -1.8273 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -1.1325 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -0.7263 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -0.8431 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -0.1988 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 -1.0762 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -0.6027 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8946 -0.2529 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2241 0.8351 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7564 1.0998 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5241 -0.1235 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1251 -0.5756 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1127 -0.0056 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9654 -1.3461 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2457 -1.6749 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9732 -1.9321 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9971 -0.1594 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7447 -1.8493 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8826 -0.0627 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5706 -0.7285 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6507 -1.7596 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0198 0.3638 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8986 1.3029 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7398 -0.5449 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6082 0.3287 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0762 2.5045 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1580 1.4541 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 0.7985 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 2.6529 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.9562 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 2.7101 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 2.4843 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 3.1144 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 0.2490 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 1.6921 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 1.8823 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -0.0111 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 0.0882 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -0.6960 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 2.2060 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 0.9211 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 2.2360 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 2.7441 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.6631 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 0.4593 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 0.6381 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -0.4288 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -0.6841 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.6243 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -2.8502 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -2.9149 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 -1.8084 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -0.2121 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0152 0.2156 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 0.6955 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 -2.0600 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -1.4081 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0173 0.2529 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5026 -1.4148 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 -1.1550 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2943 0.1267 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 1.7921 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0830 0.4470 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0774 1.4915 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9500 1.8787 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5076 -0.9397 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5970 0.1935 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0154 -0.8983 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6328 0.2280 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4682 -1.4647 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 15 60 1 0 15 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 M END

Standard InCHIKey	SKKISEUJQJBSDY-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C29H58O3/c1-3-5-7-9-11-12-14-16-20-24-28(30)25-21-17-15-19-23-27-32-29(31)26-22-18-13-10-8-6-4-2/h28,30H,3-27H2,1-2H3
SMILES	CCCCCCCCCCCC(O)CCCCCCCOC(=O)CCCCCCCCC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	454.44	Volume:	533.874 ? Van der Waals volume.
Dense:	0.851	LogP:	7.406 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.221 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.209 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	27.0	Rigid Bonds:	1.0
TPSA:	46.53 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	1.0	Rings:	0.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.105	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.649	Fsp³:	0.966
MCE-18:	2.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.628	Fluc inhibitor:	0.191 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.983	Promiscuous compounds:	0.079

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.132	MDCK Permeability:	-4.879
Pgp-inhibitor:	0.0	Pgp-substrate:	0.289
PAMPA:	0.001 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.857
20% Bioavailability (F20%):	0.959	30% Bioavailability (F30%):	0.983
50% Bioavailability (F50%):	0.901

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.017	MRP1:	0.998
Plasma Protein Binding (PPB):	98.717%	Volume Distribution (VD):	0.899
Fu:	1.209% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.008
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.842
BSEP inhibitor:	0.821

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.52
CYP2C9-inhibitor:	0.507	CYP2C9-substrate:	0.999
CYP2D6-inhibitor:	0.195	CYP2D6-substrate:	0.997
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.003	CYP2C8-inhibitor:	1.0
HLM stability:	0.121 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

5.355

Half-life (T1/2):

1.01

ADMET: Toxicity

hERG Blockers:	0.665	hERG Blockers (10um):	0.907
Human Hepatotoxicity (H-HT):	0.381	Drug-induced Liver Injury (DILI):	0.036
AMES Toxicity:	0.009	Rat Oral Acute Toxicity:	0.02
Maximum Recommended Daily Dose:	0.215	Skin Sensitization:	0.995
Carcinogencity:	0.169	Eye Corrosion:	0.965
Eye Irritation:	0.995	Respiratory Toxicity:	0.959
Drug-induced Neurotoxicity:	0.004	Ototoxicity:	0.501
Hematotoxicity:	0.055	Drug-induced Nephrotoxicity:	0.383
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.041
A549 Cytotoxicity:	0.344	Hek293 Cytotoxicity:	0.057
BCF:	0.303 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	5.041 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.414 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.207 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO16779	Amaranthus hybridus	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16779	Amaranthus hybridus	Species	Amaranthaceae	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

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 NPC584500 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	17034
0.1-0.2	29331
0.2-0.3	2924
0.3-0.4	454
0.4-0.5	75
0.5-0.6	30
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC149299
0.7188	Intermediate Similarity	NPC80396
0.6667	Remote Similarity	NPC154642
0.6667	Remote Similarity	NPC80641
0.6667	Remote Similarity	NPC603612
0.6571	Remote Similarity	NPC106872
0.6562	Remote Similarity	NPC223249
0.6364	Remote Similarity	NPC154396
0.6	Remote Similarity	NPC485026
0.5882	Remote Similarity	NPC286695
0.5676	Remote Similarity	NPC488257
0.5676	Remote Similarity	NPC469937
0.5676	Remote Similarity	NPC94699
0.5676	Remote Similarity	NPC320588
0.5676	Remote Similarity	NPC53463
0.5641	Remote Similarity	NPC223677
0.561	Remote Similarity	NPC485027
0.561	Remote Similarity	NPC485028
0.5588	Remote Similarity	NPC322892
0.5588	Remote Similarity	NPC12904
0.5588	Remote Similarity	NPC476550
0.5526	Remote Similarity	NPC71761
0.5405	Remote Similarity	NPC26253
0.5294	Remote Similarity	NPC250028
0.5294	Remote Similarity	NPC236579
0.5294	Remote Similarity	NPC80234
0.5294	Remote Similarity	NPC86545
0.5294	Remote Similarity	NPC286498
0.5294	Remote Similarity	NPC223374
0.5294	Remote Similarity	NPC203531
0.5294	Remote Similarity	NPC196442
0.5294	Remote Similarity	NPC256163
0.5294	Remote Similarity	NPC301398
0.5294	Remote Similarity	NPC40597
0.5294	Remote Similarity	NPC608162
0.5294	Remote Similarity	NPC609004
0.5135	Remote Similarity	NPC223675
0.5135	Remote Similarity	NPC68577
0.5128	Remote Similarity	NPC163345

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC584500 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6101
0.1-0.2	2841
0.2-0.3	177
0.3-0.4	23
0.4-0.5	5
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5366	Remote Similarity	NPD631	Phase 4
0.5238	Remote Similarity	NPD630	Approved

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