NPASS Compound

Natural Product: NPC488556

Natural Product ID	NPC488556
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	GGJWFQPCCKDROS-QMNUCZKJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	86268083
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0000337] Flavans [CHEMONTID:0003646] 6-prenylated flavans [CHEMONTID:0003507] 6-prenylated flavanones

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 61 63 0 0 0 0 0 0 0 0999 V2000 2.8859 -3.4605 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -1.9732 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -1.2542 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -1.8949 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -1.3113 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -0.0671 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.5251 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.0828 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 -1.3215 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.9659 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -2.9284 -1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.4606 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 0.0327 -0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9321 0.6588 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 2.0232 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 2.6993 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 2.0035 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3234 0.6443 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 -0.0260 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5589 2.6774 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 0.5036 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -1.9239 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -3.1538 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 0.5774 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.4591 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -0.0188 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 0.3859 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 1.8746 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 2.3395 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 2.1590 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 2.6077 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -3.9142 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -3.6512 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -3.8994 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -0.1769 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -2.9693 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.7385 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 1.5086 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -1.8573 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -1.8047 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.3392 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 2.6266 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1921 3.7782 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2696 0.0941 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 -1.0927 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7215 3.6233 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -3.3134 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 0.2138 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -2.0935 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -1.5957 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 0.3309 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 0.5437 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -0.1352 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 0.0686 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 2.5776 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2526 1.6235 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 3.3034 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 1.4050 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.0360 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 3.1827 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 3.5764 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 17 20 1 0 13 21 1 0 9 22 2 0 22 23 1 0 6 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 22 5 1 0 21 8 1 0 19 14 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 12 39 1 0 12 40 1 0 13 41 1 6 15 42 1 0 16 43 1 0 18 44 1 0 19 45 1 0 20 46 1 0 23 47 1 0 24 48 1 0 25 49 1 0 25 50 1 0 26 51 1 0 26 52 1 0 27 53 1 0 27 54 1 0 29 55 1 0 29 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 30 60 1 0 31 61 1 0 M END

Standard InCHIKey	GGJWFQPCCKDROS-QMNUCZKJSA-N
Standard InCHI	InChI=1S/C25H30O6/c1-15(5-4-12-25(2,3)30)6-11-18-19(27)13-22-23(24(18)29)20(28)14-21(31-22)16-7-9-17(26)10-8-16/h6-10,13,21,26-27,29-30H,4-5,11-12,14H2,1-3H3/b15-6+/t21-/m0/s1
SMILES	C/C(=CCc1c(cc2c(C(=O)C[C@@H](c3ccc(cc3)O)O2)c1O)O)/CCCC(C)(C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	426.2	Volume:	446.936 ? Van der Waals volume.
Dense:	0.954	LogP:	4.578 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.546 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.879 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	19.0
TPSA:	107.22 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	4.0	Rings:	3.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.467	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.435	Fsp³:	0.4
MCE-18:	68.514 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.747	Fluc inhibitor:	0.904 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.43 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.484 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.077	Promiscuous compounds:	0.092

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.091	MDCK Permeability:	-4.794
Pgp-inhibitor:	0.996	Pgp-substrate:	0.006
PAMPA:	0.059 ? 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):	0.0
20% Bioavailability (F20%):	0.0	30% Bioavailability (F30%):	0.204
50% Bioavailability (F50%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.536
Plasma Protein Binding (PPB):	96.442%	Volume Distribution (VD):	0.098
Fu:	3.121% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.989
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	1.0
BSEP inhibitor:	0.997

ADMET: Metabolism

CYP1A2-inhibitor:	0.282	CYP1A2-substrate:	0.945
CYP2C19-inhibitor:	0.872	CYP2C19-substrate:	0.955
CYP2C9-inhibitor:	0.644	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.579	CYP2D6-substrate:	0.995
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.998
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.997 ? 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):

4.05

Half-life (T1/2):

1.26

ADMET: Toxicity

hERG Blockers:	0.061	hERG Blockers (10um):	0.461
Human Hepatotoxicity (H-HT):	0.885	Drug-induced Liver Injury (DILI):	0.163
AMES Toxicity:	0.549	Rat Oral Acute Toxicity:	0.415
Maximum Recommended Daily Dose:	0.755	Skin Sensitization:	0.956
Carcinogencity:	0.43	Eye Corrosion:	0.0
Eye Irritation:	0.945	Respiratory Toxicity:	0.56
Drug-induced Neurotoxicity:	0.349	Ototoxicity:	0.683
Hematotoxicity:	0.155	Drug-induced Nephrotoxicity:	0.85
Genotoxicity:	0.973	RPMI-8226 Immunitoxicity:	0.234
A549 Cytotoxicity:	0.419	Hek293 Cytotoxicity:	0.715
BCF:	1.559 ? 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:	4.248 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.742 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.085 ? 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
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits	n.a.	n.a.	PMID[17625893]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[18293924]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20192247]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21319773]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits	n.a.	n.a.	PMID[22445674]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits	n.a.	n.a.	PMID[23623680]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits	n.a.	n.a.	PMID[25735399]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[28322565]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[28968119]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	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

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual protein	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	IC50	=	74700.0	nM	PMID[28968119]

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 NPC488556 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	14428
0.1-0.2	30675
0.2-0.3	4036
0.3-0.4	514
0.4-0.5	135
0.5-0.6	32
0.6-0.7	23
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8636	High Similarity	NPC261063
0.8088	Intermediate Similarity	NPC472627
0.791	Intermediate Similarity	NPC228504
0.7746	Intermediate Similarity	NPC488557
0.7714	Intermediate Similarity	NPC488558
0.7606	Intermediate Similarity	NPC472628
0.7297	Intermediate Similarity	NPC488555
0.7297	Intermediate Similarity	NPC484418
0.6806	Remote Similarity	NPC213896
0.6757	Remote Similarity	NPC321779
0.6622	Remote Similarity	NPC185276
0.6575	Remote Similarity	NPC64915
0.6567	Remote Similarity	NPC1089
0.6522	Remote Similarity	NPC125855
0.6438	Remote Similarity	NPC290133
0.6364	Remote Similarity	NPC195796
0.6351	Remote Similarity	NPC472629
0.6329	Remote Similarity	NPC474055
0.6286	Remote Similarity	NPC223500
0.6282	Remote Similarity	NPC27337
0.625	Remote Similarity	NPC472634
0.6234	Remote Similarity	NPC472630
0.6164	Remote Similarity	NPC35038
0.6104	Remote Similarity	NPC74924
0.6104	Remote Similarity	NPC226025
0.6104	Remote Similarity	NPC278778
0.6053	Remote Similarity	NPC470328
0.6053	Remote Similarity	NPC209614
0.6053	Remote Similarity	NPC164272
0.6053	Remote Similarity	NPC470327
0.6026	Remote Similarity	NPC488554
0.5949	Remote Similarity	NPC24640
0.5949	Remote Similarity	NPC472631
0.5897	Remote Similarity	NPC298692
0.5844	Remote Similarity	NPC262039
0.5758	Remote Similarity	NPC324386
0.575	Remote Similarity	NPC45849
0.575	Remote Similarity	NPC472626
0.575	Remote Similarity	NPC210459
0.5556	Remote Similarity	NPC69674
0.5556	Remote Similarity	NPC265040
0.5479	Remote Similarity	NPC220998
0.5417	Remote Similarity	NPC39329
0.5417	Remote Similarity	NPC51032
0.5405	Remote Similarity	NPC166689
0.5375	Remote Similarity	NPC58805
0.5316	Remote Similarity	NPC488553
0.5256	Remote Similarity	NPC166934
0.5233	Remote Similarity	NPC321399
0.5224	Remote Similarity	NPC32441
0.5224	Remote Similarity	NPC79943
0.5195	Remote Similarity	NPC223787
0.5185	Remote Similarity	NPC22192
0.5128	Remote Similarity	NPC477242
0.5119	Remote Similarity	NPC472598
0.5072	Remote Similarity	NPC300668
0.5072	Remote Similarity	NPC482119
0.5072	Remote Similarity	NPC482120
0.5067	Remote Similarity	NPC109223
0.5067	Remote Similarity	NPC470135
0.5067	Remote Similarity	NPC10937
0.5062	Remote Similarity	NPC267375
0.5062	Remote Similarity	NPC472636

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488556 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3323
0.1-0.2	5701
0.2-0.3	116
0.3-0.4	7
0.4-0.5	2
0.5-0.6	1
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
0.5224	Remote Similarity	NPD1552	Clinical (unspecified phase)

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