NPASS Compound

Natural Product: NPC483415

Natural Product ID	NPC483415
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DMFHHIKBBFOXCL-CCTOFLRKSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	10327084
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003533] Flavonoid-7-O-glycosides

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 81 85 0 0 0 0 0 0 0 0999 V2000 8.4556 0.3093 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.5048 -1.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6532 1.5557 -0.6507 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0528 2.8100 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6087 2.7987 -2.5735 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1753 1.3310 -2.8478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4058 0.6644 -2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 0.9362 -1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.4233 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 0.1775 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -0.3294 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.6090 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 -0.3832 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 0.1351 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 0.3257 -4.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -0.8184 -4.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -0.6762 -3.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -1.1110 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -1.3899 -2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.3028 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -1.0224 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -1.2001 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.9112 3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -2.0207 4.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -1.4208 5.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -0.6911 5.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.5734 3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.0813 5.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -1.5213 6.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -0.5323 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -1.8058 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -0.9305 0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6176 -1.5607 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7766 -1.7478 0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2156 -0.3589 0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0044 0.3349 1.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6019 1.5755 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -0.5248 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 -0.4199 1.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 0.1550 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6667 0.6929 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6655 0.1389 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -2.4967 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -0.8085 -1.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 3.2031 -3.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 3.9161 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 1.0505 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9512 0.7341 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 -0.7476 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 0.8393 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 -0.4812 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6287 1.8263 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 3.1089 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 3.4376 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 1.2727 -3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 0.4000 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -1.5090 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.4867 -5.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -1.2828 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -1.6383 -4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -2.4355 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -2.6083 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 0.0010 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -0.6336 6.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -2.4594 7.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 0.0154 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 -2.5477 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -2.2528 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 0.1626 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 0.6334 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 1.6096 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 1.6966 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 2.4898 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3154 -0.2336 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3663 -0.6475 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1768 1.1017 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5208 -2.5220 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -1.3694 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 3.6467 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 4.2433 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 1.8458 0.8604 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 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 13 17 1 0 12 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 25 29 1 0 21 30 1 0 20 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 34 43 1 0 33 44 1 0 5 45 1 0 4 46 1 0 3 47 1 0 7 2 1 0 14 9 1 0 27 22 1 0 38 32 1 0 30 11 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 1 3 52 1 1 4 53 1 1 5 54 1 1 6 55 1 6 10 56 1 0 16 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 23 61 1 0 24 62 1 0 27 63 1 0 28 64 1 0 29 65 1 0 32 66 1 6 33 67 1 6 34 68 1 1 35 69 1 6 36 70 1 1 37 71 1 0 37 72 1 0 37 73 1 0 42 74 1 0 42 75 1 0 42 76 1 0 43 77 1 0 44 78 1 0 45 79 1 0 46 80 1 0 47 81 1 0 M END

Standard InCHIKey	DMFHHIKBBFOXCL-CCTOFLRKSA-N
Standard InCHI	InChI=1S/C30H34O17/c1-9-18(34)21(37)23(39)29(42-9)46-16-8-15-17(19(35)27(16)41-4)20(36)28(26(45-15)12-5-6-13(32)14(33)7-12)47-30-24(40)22(38)25(10(2)43-30)44-11(3)31/h5-10,18,21-25,29-30,32-35,37-40H,1-4H3/t9-,10-,18-,21+,22-,23+,24+,25-,29-,30-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc2c(c(c1OC)O)c(=O)c(c(c1ccc(c(c1)O)O)o2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9114	Kalanchoe brasiliensis	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16724848]
NPO9114	Kalanchoe brasiliensis	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7853000]
NPO9114	Kalanchoe brasiliensis	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	10.0	ug.mL-1	PMID[7853000]

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 NPC483415 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	14714
0.1-0.2	31633
0.2-0.3	2698
0.3-0.4	438
0.4-0.5	249
0.5-0.6	94
0.6-0.7	23
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8506	High Similarity	NPC483413
0.8295	Intermediate Similarity	NPC483412
0.8276	Intermediate Similarity	NPC483416
0.8125	Intermediate Similarity	NPC27640
0.7955	Intermediate Similarity	NPC483414
0.7294	Intermediate Similarity	NPC488071
0.686	Remote Similarity	NPC305811
0.686	Remote Similarity	NPC271692
0.6633	Remote Similarity	NPC470446
0.6413	Remote Similarity	NPC265115
0.6404	Remote Similarity	NPC59534
0.6263	Remote Similarity	NPC473073
0.625	Remote Similarity	NPC127546
0.625	Remote Similarity	NPC57625
0.625	Remote Similarity	NPC173637
0.625	Remote Similarity	NPC317489
0.625	Remote Similarity	NPC223424
0.625	Remote Similarity	NPC600591
0.6196	Remote Similarity	NPC605784
0.6154	Remote Similarity	NPC159579
0.6129	Remote Similarity	NPC488072
0.6117	Remote Similarity	NPC470451
0.6111	Remote Similarity	NPC46420
0.6111	Remote Similarity	NPC24043
0.6087	Remote Similarity	NPC21666
0.604	Remote Similarity	NPC470445
0.602	Remote Similarity	NPC126784
0.602	Remote Similarity	NPC241423
0.6	Remote Similarity	NPC158674
0.5978	Remote Similarity	NPC182121
0.5978	Remote Similarity	NPC611303
0.596	Remote Similarity	NPC470443
0.5938	Remote Similarity	NPC480466
0.59	Remote Similarity	NPC606657
0.5889	Remote Similarity	NPC249281
0.5882	Remote Similarity	NPC470449
0.587	Remote Similarity	NPC42773
0.587	Remote Similarity	NPC45522
0.5851	Remote Similarity	NPC209023
0.5806	Remote Similarity	NPC175107
0.5784	Remote Similarity	NPC471669
0.5766	Remote Similarity	NPC488078
0.5714	Remote Similarity	NPC471748
0.5699	Remote Similarity	NPC117260
0.5699	Remote Similarity	NPC201292
0.5657	Remote Similarity	NPC233994
0.5657	Remote Similarity	NPC605592
0.5652	Remote Similarity	NPC136042
0.5638	Remote Similarity	NPC219904
0.5625	Remote Similarity	NPC276377
0.5625	Remote Similarity	NPC355481
0.5604	Remote Similarity	NPC111929
0.5604	Remote Similarity	NPC320283
0.5604	Remote Similarity	NPC41121
0.5591	Remote Similarity	NPC84362
0.5591	Remote Similarity	NPC349108
0.5591	Remote Similarity	NPC603655
0.5567	Remote Similarity	NPC116864
0.5567	Remote Similarity	NPC244776
0.5556	Remote Similarity	NPC18772
0.5534	Remote Similarity	NPC64755
0.5532	Remote Similarity	NPC599850
0.5521	Remote Similarity	NPC223747
0.5521	Remote Similarity	NPC116458
0.5521	Remote Similarity	NPC246943
0.551	Remote Similarity	NPC254540
0.55	Remote Similarity	NPC203259
0.55	Remote Similarity	NPC33054
0.55	Remote Similarity	NPC176740
0.55	Remote Similarity	NPC471725
0.55	Remote Similarity	NPC134532
0.55	Remote Similarity	NPC602582
0.549	Remote Similarity	NPC75574
0.549	Remote Similarity	NPC211532
0.549	Remote Similarity	NPC488364
0.5481	Remote Similarity	NPC473071
0.5437	Remote Similarity	NPC72016
0.5435	Remote Similarity	NPC135599
0.5435	Remote Similarity	NPC73855
0.5435	Remote Similarity	NPC113968
0.5435	Remote Similarity	NPC328940
0.5435	Remote Similarity	NPC277174
0.5435	Remote Similarity	NPC606877
0.5392	Remote Similarity	NPC488073
0.5392	Remote Similarity	NPC488074
0.5354	Remote Similarity	NPC251417
0.5347	Remote Similarity	NPC150164
0.5333	Remote Similarity	NPC470447
0.5327	Remote Similarity	NPC470455
0.5319	Remote Similarity	NPC145038
0.5319	Remote Similarity	NPC56077
0.5319	Remote Similarity	NPC281131
0.5319	Remote Similarity	NPC253662
0.5319	Remote Similarity	NPC265530
0.5319	Remote Similarity	NPC179950
0.5319	Remote Similarity	NPC88789
0.5319	Remote Similarity	NPC491374
0.5294	Remote Similarity	NPC473571
0.5294	Remote Similarity	NPC110941
0.5294	Remote Similarity	NPC186816
0.5263	Remote Similarity	NPC45638
0.5238	Remote Similarity	NPC486577
0.5213	Remote Similarity	NPC19709
0.5213	Remote Similarity	NPC238376
0.52	Remote Similarity	NPC480463
0.5185	Remote Similarity	NPC14187
0.5161	Remote Similarity	NPC67037
0.5161	Remote Similarity	NPC255615
0.5149	Remote Similarity	NPC29958
0.5149	Remote Similarity	NPC139320
0.5146	Remote Similarity	NPC204693
0.5143	Remote Similarity	NPC104883
0.5143	Remote Similarity	NPC488679
0.513	Remote Similarity	NPC156785
0.5104	Remote Similarity	NPC52550
0.5104	Remote Similarity	NPC105025
0.5104	Remote Similarity	NPC488080
0.5104	Remote Similarity	NPC169977
0.51	Remote Similarity	NPC211594
0.5086	Remote Similarity	NPC488079
0.5053	Remote Similarity	NPC289667
0.505	Remote Similarity	NPC473682
0.5047	Remote Similarity	NPC89127

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC483415 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4964
0.1-0.2	4123
0.2-0.3	54
0.3-0.4	4
0.4-0.5	3
0.5-0.6	2
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
0.55	Remote Similarity	NPD6797	Phase 2
0.5481	Remote Similarity	NPD7251	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