NPASS Compound

Natural Product: NPC480944

Natural Product ID	NPC480944
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SOINDUWJQBFDIH-OTCQVHHCSA-N
IUPAC Name	n.a.
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 85 89 0 0 0 0 0 0 0 0999 V2000 8.4707 -0.4681 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 0.5171 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 1.7168 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 0.0984 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 1.0431 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3219 1.1294 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 1.0651 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -0.2203 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8408 -1.3292 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -0.3202 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -0.5060 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -0.3021 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -0.8107 0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3771 -2.2862 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -0.0779 -0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2577 -0.2829 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -0.5435 -3.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.1721 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -0.3131 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -0.1628 -1.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9530 1.2245 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 1.4009 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 2.2768 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 2.1672 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 0.1593 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 -0.8327 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -1.2556 -0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9985 -2.1108 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -2.2611 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -1.7187 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -0.5859 0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6277 0.5837 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.7684 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.1959 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 2.0375 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9034 -0.6849 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2755 -0.0243 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 -1.3649 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 2.0223 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 2.1174 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 0.3886 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 1.9719 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 1.1039 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -2.0637 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -1.7676 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 -0.9228 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -1.2416 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -1.5068 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.2000 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 0.7733 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -0.8662 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -2.5047 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -2.5910 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -2.9278 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 1.0186 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 0.0507 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -0.3836 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 1.7646 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 1.9307 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0448 2.0324 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 3.3501 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 2.1190 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 2.9759 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 1.5081 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 2.5957 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 -0.2400 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 0.4373 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7938 -1.7534 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 -0.3667 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -2.8519 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 -1.4748 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -2.6891 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -2.9147 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 -2.9521 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -2.6172 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.4467 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 0.1975 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.7813 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 1.5200 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.6063 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 0.9857 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -0.2645 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 2.8997 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 2.1441 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 2.3144 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 10 33 1 0 33 34 1 0 33 35 1 0 33 5 1 0 15 8 1 0 31 19 1 0 31 13 1 0 27 20 1 0 1 36 1 0 1 37 1 0 1 38 1 0 5 39 1 1 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 15 55 1 1 18 56 1 0 20 57 1 6 21 58 1 0 21 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 32 77 1 0 32 78 1 0 32 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 M END

Standard InCHIKey	SOINDUWJQBFDIH-OTCQVHHCSA-N
Standard InCHI	InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)24(28(25,4)5)10-13-32(9)26(30)23(34)18-21-22-19-27(2,3)14-15-29(22,6)16-17-31(21,32)8/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24?,25-,26+,29+,30-,31+,32+/m0/s1
SMILES	CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	482.38	Volume:	537.707 ? Van der Waals volume.
Dense:	0.897	LogP:	3.967 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.673 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.254 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	28.0
TPSA:	43.37 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	0.0	Rings:	5.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.357	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.658	Fsp³:	0.875
MCE-18:	105.333 ? 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:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.679	Fluc inhibitor:	0.005 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.037 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.516	Promiscuous compounds:	0.364

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.056	MDCK Permeability:	-4.858
Pgp-inhibitor:	1.0	Pgp-substrate:	0.0
PAMPA:	0.022 ? 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%):	0.485	30% Bioavailability (F30%):	0.424
50% Bioavailability (F50%):	0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.606	MRP1:	0.939
Plasma Protein Binding (PPB):	97.706%	Volume Distribution (VD):	0.144
Fu:	2.423% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.978	BCRP inhibitor:	0.012
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.997
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.837
CYP2C9-inhibitor:	0.398	CYP2C9-substrate:	0.008
CYP2D6-inhibitor:	0.159	CYP2D6-substrate:	0.119
CYP3A4-inhibitor:	0.999	CYP3A4-substrate:	0.343
CYP2B6-substrate:	0.62	CYP2C8-inhibitor:	0.99
HLM stability:	0.998 ? 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):

8.381

Half-life (T1/2):

0.188

ADMET: Toxicity

hERG Blockers:	0.088	hERG Blockers (10um):	0.414
Human Hepatotoxicity (H-HT):	0.749	Drug-induced Liver Injury (DILI):	0.356
AMES Toxicity:	0.243	Rat Oral Acute Toxicity:	0.523
Maximum Recommended Daily Dose:	0.613	Skin Sensitization:	0.858
Carcinogencity:	0.907	Eye Corrosion:	0.031
Eye Irritation:	0.591	Respiratory Toxicity:	0.568
Drug-induced Neurotoxicity:	0.282	Ototoxicity:	0.308
Hematotoxicity:	0.451	Drug-induced Nephrotoxicity:	0.795
Genotoxicity:	0.78	RPMI-8226 Immunitoxicity:	0.057
A549 Cytotoxicity:	0.284	Hek293 Cytotoxicity:	0.607
BCF:	2.594 ? 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:	4.818 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.021 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.872 ? 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
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	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
Activity	1

Activity Type	# Activity
Cell line	1

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
NPT804	Cell line	HT-22	Mus musculus	Activity	=	68.9	%	PMID[32569471]

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 NPC480944 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	22503
0.1-0.2	22849
0.2-0.3	4012
0.3-0.4	391
0.4-0.5	85
0.5-0.6	13
0.6-0.7	3
0.7-0.8	1
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
0.7121	Intermediate Similarity	NPC74751
0.7	Intermediate Similarity	NPC195334
0.678	Remote Similarity	NPC190035
0.6471	Remote Similarity	NPC608622
0.6094	Remote Similarity	NPC224145
0.597	Remote Similarity	NPC10005
0.597	Remote Similarity	NPC91525
0.5915	Remote Similarity	NPC482712
0.5821	Remote Similarity	NPC162107
0.5821	Remote Similarity	NPC46912
0.5735	Remote Similarity	NPC191965
0.5735	Remote Similarity	NPC214756
0.5652	Remote Similarity	NPC286786
0.5507	Remote Similarity	NPC295643
0.5479	Remote Similarity	NPC471966
0.5455	Remote Similarity	NPC290495
0.5362	Remote Similarity	NPC137306
0.5067	Remote Similarity	NPC488520

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480944 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7143
0.1-0.2	1952
0.2-0.3	47
0.3-0.4	2
0.4-0.5	2
0.5-0.6	0
0.6-0.7	3
0.7-0.8	1
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
0.7121	Intermediate Similarity	NPD7748	Pre-clinical
0.6164	Remote Similarity	NPD7902	Phase 4
0.6027	Remote Similarity	NPD7900	Approved
0.6027	Remote Similarity	NPD7901	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