NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	1377.6
Volume:	1273.889
LogP:	0.037
LogD:	0.041
LogS:	-2.796
# Rotatable Bonds:	21
TPSA:	500.87
# H-Bond Aceptor:	32
# H-Bond Donor:	16
# Rings:	10
# Heavy Atoms:	33

MedChem Properties

QED Drug-Likeness Score:	0.029
Synthetic Accessibility Score:	7.88
Fsp3:	0.967
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.389
MDCK Permeability:	0.001002113102003932
Pgp-inhibitor:	0.0
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.98
20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.31
Plasma Protein Binding (PPB):	51.54328155517578%
Volume Distribution (VD):	-0.459
Pgp-substrate:	18.92699432373047%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.265
CYP2C19-inhibitor:	0.001
CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.015
CYP3A4-inhibitor:	0.027
CYP3A4-substrate:	0.001

ADMET: Excretion

Clearance (CL):	-0.238
Half-life (T1/2):	0.691

ADMET: Toxicity

hERG Blockers:	0.394
Human Hepatotoxicity (H-HT):	0.139
Drug-inuced Liver Injury (DILI):	0.032
AMES Toxicity:	0.077
Rat Oral Acute Toxicity:	0.331
Maximum Recommended Daily Dose:	0.104
Skin Sensitization:	0.612
Carcinogencity:	0.405
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.99

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC476671

Natural Product ID:	NPC476671
*Common Name:**	Astrosterioside B
IUPAC Name:	sodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Synonyms:
Standard InCHIKey:	TYTSANCOUOQNHJ-PZUBLVSCSA-M
Standard InCHI:	InChI=1S/C61H102O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+;/m1./s1
SMILES:	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7([C@@H]4C[C@H](CC7)OS(=O)(=O)[O-])C)C)[C@](C)(C[C@H](CC(C)C)O)O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O.[Na+]
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	73349187
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33624	Astropecten monacanthus	Species	Astropectinidae	Eukaryota	n.a.	Cat Ba, Haiphong, Vietnam	2012-JUN	PMID[24047259]

☑ 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	NP ID	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	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	PMID[24047259]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC476671 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	297
0.1-0.2	2344
0.2-0.3	7967
0.3-0.4	14140
0.4-0.5	7902
0.5-0.6	5286
0.6-0.7	2654
0.7-0.8	1347
0.8-0.85	463
0.85-0.9	161
0.9-0.95	127
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9429	High Similarity	NPC302057
0.9352	High Similarity	NPC477810
0.9333	High Similarity	NPC220427
0.9333	High Similarity	NPC159005
0.9333	High Similarity	NPC6931
0.9279	High Similarity	NPC476670
0.9238	High Similarity	NPC190395
0.9238	High Similarity	NPC63368
0.9238	High Similarity	NPC208650
0.9238	High Similarity	NPC14946
0.9196	High Similarity	NPC476672
0.9174	High Similarity	NPC32707
0.9174	High Similarity	NPC167183
0.9167	High Similarity	NPC263359
0.9167	High Similarity	NPC31896
0.9167	High Similarity	NPC32361
0.9167	High Similarity	NPC210569
0.9167	High Similarity	NPC244431
0.9159	High Similarity	NPC477811
0.9159	High Similarity	NPC269297
0.9159	High Similarity	NPC23808
0.9159	High Similarity	NPC222202
0.9159	High Similarity	NPC224314
0.9159	High Similarity	NPC87998
0.9151	High Similarity	NPC180183
0.9151	High Similarity	NPC246124
0.9143	High Similarity	NPC269627
0.9143	High Similarity	NPC69737
0.9143	High Similarity	NPC309448
0.9143	High Similarity	NPC194842
0.9143	High Similarity	NPC160816
0.9143	High Similarity	NPC152584
0.9143	High Similarity	NPC208477
0.9143	High Similarity	NPC127801
0.9143	High Similarity	NPC208594
0.9123	High Similarity	NPC476674
0.9099	High Similarity	NPC476691
0.9099	High Similarity	NPC476692
0.9083	High Similarity	NPC79900
0.9074	High Similarity	NPC13193
0.9074	High Similarity	NPC475247
0.9074	High Similarity	NPC294129
0.9074	High Similarity	NPC477032
0.9074	High Similarity	NPC197231
0.9074	High Similarity	NPC477028
0.9074	High Similarity	NPC124677
0.9074	High Similarity	NPC476547
0.9065	High Similarity	NPC249265
0.9065	High Similarity	NPC309278
0.9065	High Similarity	NPC150372
0.9065	High Similarity	NPC244086
0.9065	High Similarity	NPC470433
0.9065	High Similarity	NPC208383
0.9065	High Similarity	NPC475333
0.9065	High Similarity	NPC171073
0.9065	High Similarity	NPC46190
0.9065	High Similarity	NPC232054
0.9065	High Similarity	NPC6806
0.9065	High Similarity	NPC477809
0.9065	High Similarity	NPC475550
0.9065	High Similarity	NPC22779
0.9065	High Similarity	NPC102016
0.9065	High Similarity	NPC248746
0.9065	High Similarity	NPC224098
0.9065	High Similarity	NPC218571
0.9065	High Similarity	NPC73243
0.9065	High Similarity	NPC84956
0.9065	High Similarity	NPC300557
0.9065	High Similarity	NPC95051
0.9065	High Similarity	NPC194207
0.9057	High Similarity	NPC181467
0.9048	High Similarity	NPC470885
0.9048	High Similarity	NPC221562
0.9048	High Similarity	NPC187400
0.9009	High Similarity	NPC20979
0.8991	High Similarity	NPC19888
0.8972	High Similarity	NPC98696
0.8952	High Similarity	NPC31907
0.8952	High Similarity	NPC472252
0.8952	High Similarity	NPC157659
0.8952	High Similarity	NPC286969
0.8952	High Similarity	NPC189852
0.8952	High Similarity	NPC155010
0.8952	High Similarity	NPC473020
0.8952	High Similarity	NPC16520
0.8952	High Similarity	NPC213190
0.8952	High Similarity	NPC114874
0.8952	High Similarity	NPC120123
0.8952	High Similarity	NPC8039
0.8952	High Similarity	NPC131479
0.8952	High Similarity	NPC211879
0.8952	High Similarity	NPC245280
0.8919	High Similarity	NPC477030
0.8919	High Similarity	NPC477029
0.8909	High Similarity	NPC476693
0.8889	High Similarity	NPC250089
0.8889	High Similarity	NPC70204
0.8889	High Similarity	NPC477026
0.8889	High Similarity	NPC475670
0.8889	High Similarity	NPC40440
0.8889	High Similarity	NPC42482
0.8889	High Similarity	NPC477027
0.8889	High Similarity	NPC14630
0.8889	High Similarity	NPC306131
0.8889	High Similarity	NPC157530
0.8889	High Similarity	NPC476835
0.8879	High Similarity	NPC305423
0.8879	High Similarity	NPC230507
0.8879	High Similarity	NPC283829
0.8879	High Similarity	NPC113044
0.8879	High Similarity	NPC470432
0.8879	High Similarity	NPC161676
0.8879	High Similarity	NPC14704
0.8879	High Similarity	NPC94272
0.8868	High Similarity	NPC165033
0.8868	High Similarity	NPC273879
0.886	High Similarity	NPC476675
0.8857	High Similarity	NPC312553
0.8857	High Similarity	NPC288694
0.8857	High Similarity	NPC159036
0.8839	High Similarity	NPC477807
0.8829	High Similarity	NPC11548
0.8829	High Similarity	NPC477808
0.8829	High Similarity	NPC208832
0.8818	High Similarity	NPC254255
0.8818	High Similarity	NPC42171
0.8818	High Similarity	NPC475312
0.8818	High Similarity	NPC308140
0.8807	High Similarity	NPC247037
0.8796	High Similarity	NPC476538
0.8796	High Similarity	NPC476539
0.8796	High Similarity	NPC476540
0.8796	High Similarity	NPC476541
0.8785	High Similarity	NPC26798
0.8785	High Similarity	NPC470512
0.8785	High Similarity	NPC173859
0.8785	High Similarity	NPC181845
0.8785	High Similarity	NPC242748
0.8774	High Similarity	NPC123796
0.8774	High Similarity	NPC16573
0.8762	High Similarity	NPC129372
0.8762	High Similarity	NPC472023
0.8762	High Similarity	NPC160734
0.8762	High Similarity	NPC47566
0.8762	High Similarity	NPC88000
0.8762	High Similarity	NPC309425
0.8762	High Similarity	NPC4831
0.8761	High Similarity	NPC10366
0.875	High Similarity	NPC216260
0.875	High Similarity	NPC5358
0.875	High Similarity	NPC63609
0.875	High Similarity	NPC146652
0.875	High Similarity	NPC477031
0.8739	High Similarity	NPC469348
0.8739	High Similarity	NPC469347
0.8739	High Similarity	NPC476546
0.8727	High Similarity	NPC65167
0.8718	High Similarity	NPC476673
0.8704	High Similarity	NPC231340
0.8704	High Similarity	NPC226642
0.8692	High Similarity	NPC476360
0.8692	High Similarity	NPC476361
0.8692	High Similarity	NPC148603
0.8679	High Similarity	NPC272015
0.8679	High Similarity	NPC136816
0.8679	High Similarity	NPC30289
0.8679	High Similarity	NPC213674
0.8679	High Similarity	NPC256133
0.8679	High Similarity	NPC76497
0.8673	High Similarity	NPC476690
0.8673	High Similarity	NPC100048
0.8667	High Similarity	NPC7341
0.8667	High Similarity	NPC473200
0.8655	High Similarity	NPC477235
0.8649	High Similarity	NPC472716
0.8649	High Similarity	NPC112274
0.8636	High Similarity	NPC141433
0.8636	High Similarity	NPC170974
0.8636	High Similarity	NPC191439
0.8636	High Similarity	NPC103627
0.8624	High Similarity	NPC38217
0.8624	High Similarity	NPC475634
0.8624	High Similarity	NPC472988
0.8611	High Similarity	NPC474569
0.8611	High Similarity	NPC473923
0.8611	High Similarity	NPC473476
0.8611	High Similarity	NPC138057
0.8609	High Similarity	NPC198325
0.8609	High Similarity	NPC233391
0.8609	High Similarity	NPC473566
0.8609	High Similarity	NPC207243
0.8609	High Similarity	NPC475358
0.8585	High Similarity	NPC263756
0.8585	High Similarity	NPC117714
0.8584	High Similarity	NPC279638
0.8571	High Similarity	NPC280825
0.8571	High Similarity	NPC51154
0.8571	High Similarity	NPC234287
0.8571	High Similarity	NPC307642
0.8559	High Similarity	NPC13190

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476671 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	2444
0.2-0.3	4412
0.3-0.4	1343
0.4-0.5	387
0.5-0.6	246
0.6-0.7	56
0.7-0.8	16
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8136	Intermediate Similarity	NPD8294	Approved
0.8136	Intermediate Similarity	NPD8377	Approved
0.8067	Intermediate Similarity	NPD8380	Approved
0.8067	Intermediate Similarity	NPD8378	Approved
0.8067	Intermediate Similarity	NPD8379	Approved
0.8067	Intermediate Similarity	NPD8296	Approved
0.8067	Intermediate Similarity	NPD8335	Approved
0.7917	Intermediate Similarity	NPD8033	Approved
0.7757	Intermediate Similarity	NPD8171	Discontinued
0.7667	Intermediate Similarity	NPD7328	Approved
0.7667	Intermediate Similarity	NPD7327	Approved
0.7627	Intermediate Similarity	NPD8133	Approved
0.7603	Intermediate Similarity	NPD7516	Approved
0.7519	Intermediate Similarity	NPD8450	Suspended
0.748	Intermediate Similarity	NPD7503	Approved
0.7442	Intermediate Similarity	NPD8449	Approved
0.7414	Intermediate Similarity	NPD6412	Phase 2
0.7288	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD7507	Approved
0.7222	Intermediate Similarity	NPD8328	Phase 3
0.7143	Intermediate Similarity	NPD6370	Approved
0.7132	Intermediate Similarity	NPD7736	Approved
0.7094	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD7319	Approved
0.7054	Intermediate Similarity	NPD8293	Discontinued
0.7016	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6054	Approved
0.6984	Remote Similarity	NPD6059	Approved
0.6952	Remote Similarity	NPD7525	Registered
0.6929	Remote Similarity	NPD8517	Approved
0.6929	Remote Similarity	NPD8515	Approved
0.6929	Remote Similarity	NPD8516	Approved
0.6822	Remote Similarity	NPD6067	Discontinued
0.6797	Remote Similarity	NPD8513	Phase 3
0.6797	Remote Similarity	NPD6016	Approved
0.6797	Remote Similarity	NPD6015	Approved
0.6777	Remote Similarity	NPD6686	Approved
0.6769	Remote Similarity	NPD7492	Approved
0.6744	Remote Similarity	NPD5988	Approved
0.6718	Remote Similarity	NPD6616	Approved
0.6698	Remote Similarity	NPD7645	Phase 2
0.6667	Remote Similarity	NPD7078	Approved
0.6667	Remote Similarity	NPD7524	Approved
0.6636	Remote Similarity	NPD6928	Phase 2
0.6613	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.656	Remote Similarity	NPD8297	Approved
0.656	Remote Similarity	NPD6882	Approved
0.6545	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD7625	Phase 1
0.6493	Remote Similarity	NPD6033	Approved
0.6484	Remote Similarity	NPD6009	Approved
0.6476	Remote Similarity	NPD7339	Approved
0.6476	Remote Similarity	NPD6942	Approved
0.6462	Remote Similarity	NPD6319	Approved
0.6455	Remote Similarity	NPD6695	Phase 3
0.6387	Remote Similarity	NPD7638	Approved
0.6378	Remote Similarity	NPD4632	Approved
0.6372	Remote Similarity	NPD7750	Discontinued
0.6371	Remote Similarity	NPD7320	Approved
0.6341	Remote Similarity	NPD7128	Approved
0.6341	Remote Similarity	NPD6675	Approved
0.6341	Remote Similarity	NPD5739	Approved
0.6341	Remote Similarity	NPD6402	Approved
0.6333	Remote Similarity	NPD7640	Approved
0.6333	Remote Similarity	NPD7639	Approved
0.632	Remote Similarity	NPD6373	Approved
0.632	Remote Similarity	NPD6372	Approved
0.6262	Remote Similarity	NPD6933	Approved
0.6262	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.624	Remote Similarity	NPD6881	Approved
0.624	Remote Similarity	NPD6899	Approved
0.6239	Remote Similarity	NPD6399	Phase 3
0.6231	Remote Similarity	NPD7115	Discovery
0.6228	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.622	Remote Similarity	NPD8130	Phase 1
0.622	Remote Similarity	NPD6649	Approved
0.622	Remote Similarity	NPD6650	Approved
0.621	Remote Similarity	NPD6008	Approved
0.6186	Remote Similarity	NPD7748	Approved
0.6182	Remote Similarity	NPD6930	Phase 2
0.6182	Remote Similarity	NPD6931	Approved
0.6167	Remote Similarity	NPD4755	Approved
0.6167	Remote Similarity	NPD7902	Approved
0.616	Remote Similarity	NPD5697	Approved
0.616	Remote Similarity	NPD5701	Approved
0.6154	Remote Similarity	NPD8034	Phase 2
0.6154	Remote Similarity	NPD8035	Phase 2
0.6142	Remote Similarity	NPD4634	Approved
0.6142	Remote Similarity	NPD6883	Approved
0.6142	Remote Similarity	NPD7102	Approved
0.6142	Remote Similarity	NPD7290	Approved
0.6121	Remote Similarity	NPD5328	Approved
0.6106	Remote Similarity	NPD4786	Approved
0.6102	Remote Similarity	NPD4202	Approved
0.6094	Remote Similarity	NPD6847	Approved
0.6094	Remote Similarity	NPD6617	Approved
0.6094	Remote Similarity	NPD6869	Approved
0.6094	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD6929	Approved
0.6075	Remote Similarity	NPD1811	Approved
0.6075	Remote Similarity	NPD1810	Approved
0.6075	Remote Similarity	NPD6924	Approved
0.6075	Remote Similarity	NPD6926	Approved
0.6074	Remote Similarity	NPD7604	Phase 2
0.6066	Remote Similarity	NPD4696	Approved
0.6066	Remote Similarity	NPD4700	Approved
0.6066	Remote Similarity	NPD5285	Approved
0.6066	Remote Similarity	NPD5286	Approved
0.6063	Remote Similarity	NPD6013	Approved
0.6063	Remote Similarity	NPD6014	Approved
0.6063	Remote Similarity	NPD6012	Approved
0.6063	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD6932	Approved
0.6045	Remote Similarity	NPD5983	Phase 2
0.6043	Remote Similarity	NPD5956	Approved
0.6038	Remote Similarity	NPD4243	Approved
0.6033	Remote Similarity	NPD6084	Phase 2
0.6033	Remote Similarity	NPD6083	Phase 2
0.6017	Remote Similarity	NPD7087	Discontinued
0.6017	Remote Similarity	NPD6079	Approved
0.6017	Remote Similarity	NPD7515	Phase 2
0.6	Remote Similarity	NPD7991	Discontinued
0.6	Remote Similarity	NPD3618	Phase 1
0.6	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5985	Remote Similarity	NPD6336	Discontinued
0.5984	Remote Similarity	NPD6011	Approved
0.5984	Remote Similarity	NPD4225	Approved
0.5968	Remote Similarity	NPD5225	Approved
0.5968	Remote Similarity	NPD4633	Approved
0.5968	Remote Similarity	NPD5211	Phase 2
0.5968	Remote Similarity	NPD5226	Approved
0.5968	Remote Similarity	NPD5224	Approved
0.5965	Remote Similarity	NPD3668	Phase 3
0.5952	Remote Similarity	NPD4768	Approved
0.5952	Remote Similarity	NPD4767	Approved
0.5946	Remote Similarity	NPD6683	Phase 2
0.5942	Remote Similarity	NPD8074	Phase 3
0.5932	Remote Similarity	NPD3168	Discontinued
0.5929	Remote Similarity	NPD3667	Approved
0.5926	Remote Similarity	NPD4784	Approved
0.5926	Remote Similarity	NPD4785	Approved
0.592	Remote Similarity	NPD4754	Approved
0.592	Remote Similarity	NPD5174	Approved
0.592	Remote Similarity	NPD5175	Approved
0.5917	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD7900	Approved
0.5913	Remote Similarity	NPD6893	Approved
0.5913	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD5776	Phase 2
0.5909	Remote Similarity	NPD6925	Approved
0.5893	Remote Similarity	NPD7514	Phase 3
0.5893	Remote Similarity	NPD4748	Discontinued
0.5893	Remote Similarity	NPD7509	Discontinued
0.5891	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5887	Remote Similarity	NPD5223	Approved
0.5887	Remote Similarity	NPD4159	Approved
0.5873	Remote Similarity	NPD5141	Approved
0.5868	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD4730	Approved
0.5859	Remote Similarity	NPD4729	Approved
0.5859	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD7145	Approved
0.5847	Remote Similarity	NPD6051	Approved
0.5847	Remote Similarity	NPD4753	Phase 2
0.584	Remote Similarity	NPD7632	Discontinued
0.582	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.582	Remote Similarity	NPD4697	Phase 3
0.582	Remote Similarity	NPD5221	Approved
0.582	Remote Similarity	NPD5222	Approved
0.5809	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD2686	Approved
0.5794	Remote Similarity	NPD2687	Approved
0.5794	Remote Similarity	NPD2254	Approved
0.5789	Remote Similarity	NPD6274	Approved
0.5786	Remote Similarity	NPD8336	Approved
0.5786	Remote Similarity	NPD8337	Approved
0.5778	Remote Similarity	NPD7100	Approved
0.5778	Remote Similarity	NPD7101	Approved
0.5772	Remote Similarity	NPD5173	Approved
0.5769	Remote Similarity	NPD5250	Approved
0.5769	Remote Similarity	NPD5248	Approved
0.5769	Remote Similarity	NPD5249	Phase 3
0.5769	Remote Similarity	NPD5247	Approved
0.5769	Remote Similarity	NPD5251	Approved
0.576	Remote Similarity	NPD5344	Discontinued
0.5752	Remote Similarity	NPD7332	Phase 2
0.575	Remote Similarity	NPD7637	Suspended
0.5746	Remote Similarity	NPD6317	Approved
0.5741	Remote Similarity	NPD7150	Approved
0.5741	Remote Similarity	NPD7151	Approved
0.5741	Remote Similarity	NPD7152	Approved
0.5739	Remote Similarity	NPD3669	Approved
0.5739	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD5695	Phase 3
0.5736	Remote Similarity	NPD5128	Approved
0.5727	Remote Similarity	NPD5275	Approved
0.5727	Remote Similarity	NPD4190	Phase 3
0.5726	Remote Similarity	NPD5696	Approved
0.5726	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD6335	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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