NPASS Compound

Natural Product: NPC232112

Natural Product ID	NPC232112
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Aglaiabbreviatin C
IUPAC Name	1-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Synonyms	Aglaiabbreviatin C
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1651316
PubChem CID	50908216
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001194] Oxosteroids [CHEMONTID:0003058] 20-oxosteroids

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 66 69 0 0 0 0 0 0 0 0999 V2000 -5.0328 0.1795 2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 -0.6421 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 -1.4767 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -0.4435 -0.1128 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3087 1.0096 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 1.6015 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.4196 -0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7738 -0.5107 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1547 -1.8575 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 -1.8192 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -0.7562 -0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6610 0.5882 0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7910 0.9686 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 1.6800 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 1.7379 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 0.4138 -0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4833 -0.7684 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8859 -1.0538 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -1.9807 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -1.7174 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -0.7852 -0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5930 0.5380 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 1.5966 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 1.0390 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -0.5379 -1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.1947 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.4396 3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 1.0241 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 0.6119 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -1.1376 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 1.0397 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 1.5840 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 2.1079 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 2.3708 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.0607 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -2.3719 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -2.5391 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -2.8026 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.8062 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -1.0416 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 1.5612 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 1.6357 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 0.1298 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 2.6484 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 1.6543 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 2.1099 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 2.4883 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.2946 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -2.1105 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.1443 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -0.4129 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -2.2528 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -2.8859 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -2.6950 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -1.3516 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -1.2475 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.5921 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 2.5881 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 1.3814 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 1.2290 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.3441 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 2.0216 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -0.3600 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 0.1551 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 0.1521 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -1.2925 -1.9297 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 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 1 0 7 26 1 6 8 4 1 0 17 11 1 0 12 7 1 0 22 16 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 6 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 8 35 1 1 9 36 1 0 9 37 1 0 10 38 1 0 10 39 1 0 11 40 1 6 13 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 6 18 49 1 0 18 50 1 0 18 51 1 0 19 52 1 0 19 53 1 0 20 54 1 0 20 55 1 0 21 56 1 1 23 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 M END

Standard InCHIKey	GRVOAMBHUWXGTO-NICZXZAASA-N
Standard InCHI	InChI=1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,22+,23-,24-/m1/s1
SMILES	CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	360.3	Volume:	404.378 ? Van der Waals volume.
Dense:	0.891	LogP:	4.121 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.987 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.76 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	21.0
TPSA:	37.3 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	1.0	Rings:	4.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.659	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.3	Fsp³:	0.958
MCE-18:	81.702 ? 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:	0.849	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.787	Promiscuous compounds:	0.382

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.935	MDCK Permeability:	-4.672
Pgp-inhibitor:	0.978	Pgp-substrate:	0.073
PAMPA:	0.135 ? 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%):	0.164	30% Bioavailability (F30%):	0.036
50% Bioavailability (F50%):	0.675

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.769	MRP1:	0.932
Plasma Protein Binding (PPB):	95.51%	Volume Distribution (VD):	0.261
Fu:	5.702% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.966	BCRP inhibitor:	0.045
BSEP inhibitor:	0.996

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.028
CYP2C19-inhibitor:	0.988	CYP2C19-substrate:	0.149
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.013
CYP2D6-inhibitor:	0.656	CYP2D6-substrate:	0.004
CYP3A4-inhibitor:	0.296	CYP3A4-substrate:	0.008
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.38
HLM stability:	0.514 ? 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):

15.476

Half-life (T1/2):

0.879

ADMET: Toxicity

hERG Blockers:	0.082	hERG Blockers (10um):	0.222
Human Hepatotoxicity (H-HT):	0.496	Drug-induced Liver Injury (DILI):	0.083
AMES Toxicity:	0.382	Rat Oral Acute Toxicity:	0.211
Maximum Recommended Daily Dose:	0.734	Skin Sensitization:	0.828
Carcinogencity:	0.857	Eye Corrosion:	0.098
Eye Irritation:	0.868	Respiratory Toxicity:	0.837
Drug-induced Neurotoxicity:	0.041	Ototoxicity:	0.417
Hematotoxicity:	0.535	Drug-induced Nephrotoxicity:	0.582
Genotoxicity:	0.558	RPMI-8226 Immunitoxicity:	0.073
A549 Cytotoxicity:	0.074	Hek293 Cytotoxicity:	0.374
BCF:	1.43 ? 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:	3.362 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.557 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.06 ? 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
NPO7602	Aglaia abbreviata	Species	Meliaceae	Eukaryota	n.a.	stem	n.a.	PMID[21087017]
NPO7602	Aglaia abbreviata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21087017]
NPO7602	Aglaia abbreviata	Species	Meliaceae	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	6

Activity Type	# Activity
Cell line	4
Others	1
Non-molecular	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
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	10000.0	nM	PMID[21087017]
NPT91	Cell line	KB	Homo sapiens	IC50	>	10000.0	nM	PMID[21087017]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	>	10000.0	nM	PMID[21087017]
NPT111	Cell line	K562	Homo sapiens	IC50	>	10000.0	nM	PMID[21087017]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1100.0	nM	PMID[21087017]
NPT2	Others	Unspecified	n.a.	IC50	>	10000	nM	PMID[21087017]

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 NPC232112 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	19137
0.1-0.2	25621
0.2-0.3	4316
0.3-0.4	603
0.4-0.5	109
0.5-0.6	58
0.6-0.7	8
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
0.7826	Intermediate Similarity	NPC97534
0.7826	Intermediate Similarity	NPC195155
0.7347	Intermediate Similarity	NPC5767
0.7347	Intermediate Similarity	NPC475742
0.6667	Remote Similarity	NPC289486
0.6364	Remote Similarity	NPC30583
0.6154	Remote Similarity	NPC58631
0.6122	Remote Similarity	NPC142712
0.6111	Remote Similarity	NPC126993
0.6038	Remote Similarity	NPC201725
0.6	Remote Similarity	NPC480925
0.6	Remote Similarity	NPC48079
0.5926	Remote Similarity	NPC74595
0.5926	Remote Similarity	NPC264665
0.5926	Remote Similarity	NPC269396
0.5882	Remote Similarity	NPC192638
0.5882	Remote Similarity	NPC25511
0.5882	Remote Similarity	NPC600137
0.5882	Remote Similarity	NPC606606
0.5769	Remote Similarity	NPC185536
0.5741	Remote Similarity	NPC602784
0.5714	Remote Similarity	NPC472608
0.5714	Remote Similarity	NPC12774
0.5714	Remote Similarity	NPC477508
0.5714	Remote Similarity	NPC603388
0.566	Remote Similarity	NPC144075
0.566	Remote Similarity	NPC245869
0.566	Remote Similarity	NPC91573
0.566	Remote Similarity	NPC301226
0.5636	Remote Similarity	NPC91387
0.5636	Remote Similarity	NPC231680
0.5636	Remote Similarity	NPC270306
0.5556	Remote Similarity	NPC42853
0.5556	Remote Similarity	NPC237460
0.5556	Remote Similarity	NPC285761
0.5556	Remote Similarity	NPC34930
0.5556	Remote Similarity	NPC248830
0.5556	Remote Similarity	NPC231256
0.5556	Remote Similarity	NPC212241
0.5556	Remote Similarity	NPC178383
0.5536	Remote Similarity	NPC298168
0.5536	Remote Similarity	NPC143133
0.5517	Remote Similarity	NPC201406
0.551	Remote Similarity	NPC11908
0.5455	Remote Similarity	NPC471737
0.5455	Remote Similarity	NPC296701
0.5455	Remote Similarity	NPC218616
0.5439	Remote Similarity	NPC49599
0.5439	Remote Similarity	NPC49627
0.5424	Remote Similarity	NPC131665
0.5424	Remote Similarity	NPC483720
0.5424	Remote Similarity	NPC255387
0.5424	Remote Similarity	NPC481321
0.5424	Remote Similarity	NPC112009
0.5424	Remote Similarity	NPC607755
0.537	Remote Similarity	NPC104387
0.5357	Remote Similarity	NPC246956
0.5357	Remote Similarity	NPC13554
0.5357	Remote Similarity	NPC119355
0.5345	Remote Similarity	NPC477578
0.5345	Remote Similarity	NPC477577
0.5283	Remote Similarity	NPC212733
0.5254	Remote Similarity	NPC264317
0.5254	Remote Similarity	NPC294438
0.5179	Remote Similarity	NPC211009
0.5179	Remote Similarity	NPC93662
0.5167	Remote Similarity	NPC476071
0.5094	Remote Similarity	NPC129829
0.5094	Remote Similarity	NPC486501
0.5091	Remote Similarity	NPC486498

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC232112 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6262
0.1-0.2	2743
0.2-0.3	138
0.3-0.4	6
0.4-0.5	0
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
0.5254	Remote Similarity	NPD7520	Phase 1

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