NPASS Compound

Natural Product: NPC125611

Natural Product ID	NPC125611
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OJOIREGWGDMNGQ-HRWDTOBOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11812629
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 77 82 0 0 0 0 0 0 0 0999 V2000 7.7976 0.9065 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 1.1089 1.2929 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5483 1.9239 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 1.4700 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 0.0694 0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1735 0.0682 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0707 -0.5874 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -0.8028 -0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1681 -1.3366 1.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7716 -1.3529 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -1.1243 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5003 -0.7047 0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2731 -1.8454 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -2.1845 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 -1.0028 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2572 -1.5194 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -0.4751 -1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8120 0.3636 -2.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1552 1.0846 -1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5497 0.1921 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4255 1.0500 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -0.2951 -0.4147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3838 0.6684 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.1523 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -0.0719 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7930 1.2190 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 1.8625 -0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 1.3236 -3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 0.3551 -0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -0.6907 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -0.4861 1.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.6545 0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -0.2166 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 1.5184 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7735 1.2605 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -0.1759 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0039 1.6559 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 1.7428 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 3.0062 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 1.5305 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 2.2202 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 1.0804 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -0.9951 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.4536 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 0.1049 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -1.6461 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -2.3839 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -2.3160 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -0.5408 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -2.0142 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 0.1181 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -2.7857 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -1.7036 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -2.8067 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 -2.8777 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -2.1743 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 -2.1337 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 -0.9537 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -0.2799 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 1.8147 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 1.6864 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 1.7738 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 0.4510 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -1.2311 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 0.7165 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.7045 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -0.7124 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 0.9595 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 1.9502 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 1.1363 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 1.5645 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 2.5267 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 2.1240 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6595 0.1893 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 -1.0679 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 -0.0549 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -0.9952 1.8236 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 19 27 1 0 18 28 1 0 17 29 1 0 15 30 1 1 9 31 1 0 5 32 1 6 32 33 1 0 33 2 1 0 31 5 1 0 25 8 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 1 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 6 42 1 6 7 43 1 0 7 44 1 0 7 45 1 0 8 46 1 6 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 1 13 52 1 0 13 53 1 0 14 54 1 0 14 55 1 0 16 56 1 0 16 57 1 0 17 58 1 6 18 59 1 6 19 60 1 6 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 28 73 1 0 29 74 1 0 30 75 1 0 33 76 1 0 33 77 1 0 M END

Standard InCHIKey	OJOIREGWGDMNGQ-HRWDTOBOSA-N
Standard InCHI	InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1
SMILES	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@]6(C[C@H]([C@H]([C@H]([C@]6(C)[C@H]5CC[C@]34C)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	464.31	Volume:	476.951 ? Van der Waals volume.
Dense:	0.973	LogP:	3.049 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.202 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.113 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	30.0
TPSA:	99.38 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	4.0	Rings:	6.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.44	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.765	Fsp³:	1.0
MCE-18:	154.074 ? 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:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.338	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.045 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.183	Promiscuous compounds:	0.236

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.286	MDCK Permeability:	-4.873
Pgp-inhibitor:	0.007	Pgp-substrate:	0.816
PAMPA:	0.994 ? 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%):	0.145	30% Bioavailability (F30%):	0.137
50% Bioavailability (F50%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015	MRP1:	0.208
Plasma Protein Binding (PPB):	89.527%	Volume Distribution (VD):	0.012
Fu:	10.957% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.863
BSEP inhibitor:	0.989

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.005	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.008
CYP3A4-inhibitor:	0.998	CYP3A4-substrate:	0.997
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.804
HLM stability:	0.442 ? 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):

5.164

Half-life (T1/2):

2.726

ADMET: Toxicity

hERG Blockers:	0.113	hERG Blockers (10um):	0.512
Human Hepatotoxicity (H-HT):	0.473	Drug-induced Liver Injury (DILI):	0.073
AMES Toxicity:	0.097	Rat Oral Acute Toxicity:	0.203
Maximum Recommended Daily Dose:	0.827	Skin Sensitization:	0.969
Carcinogencity:	0.703	Eye Corrosion:	0.007
Eye Irritation:	0.363	Respiratory Toxicity:	0.147
Drug-induced Neurotoxicity:	0.014	Ototoxicity:	0.769
Hematotoxicity:	0.014	Drug-induced Nephrotoxicity:	0.48
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.093
A549 Cytotoxicity:	0.062	Hek293 Cytotoxicity:	0.606
BCF:	1.992 ? 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:	3.632 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.773 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.253 ? 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
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12662104]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	Sri Lankan	n.a.	PMID[23376010]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	fruits	Coimbatore, India	2010-JUN	PMID[23691929]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27136692]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39414752]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3364	Murraya koenigii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3364	Murraya koenigii	Species	Rutaceae	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 NPC125611 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	26246
0.1-0.2	22377
0.2-0.3	1048
0.3-0.4	87
0.4-0.5	78
0.5-0.6	17
0.6-0.7	4
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8254	Intermediate Similarity	NPC52585
0.6338	Remote Similarity	NPC68630
0.6119	Remote Similarity	NPC227260
0.6029	Remote Similarity	NPC273290
0.6029	Remote Similarity	NPC232044
0.5882	Remote Similarity	NPC248944
0.5882	Remote Similarity	NPC7479
0.5882	Remote Similarity	NPC257296
0.5811	Remote Similarity	NPC228049
0.5797	Remote Similarity	NPC296734
0.5556	Remote Similarity	NPC305808
0.5375	Remote Similarity	NPC473570
0.5333	Remote Similarity	NPC235126
0.5333	Remote Similarity	NPC242419
0.5286	Remote Similarity	NPC24556
0.5263	Remote Similarity	NPC177818
0.519	Remote Similarity	NPC473517
0.5062	Remote Similarity	NPC144790
0.5062	Remote Similarity	NPC149400
0.5062	Remote Similarity	NPC88962
0.506	Remote Similarity	NPC481420
0.506	Remote Similarity	NPC481421

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125611 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7469
0.1-0.2	1627
0.2-0.3	50
0.3-0.4	0
0.4-0.5	3
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
0.5882	Remote Similarity	NPD6928	Phase 2

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