Structure

Physi-Chem Properties

Molecular Weight:  756.5
Volume:  771.836
LogP:  4.254
LogD:  4.558
LogS:  -4.143
# Rotatable Bonds:  14
TPSA:  176.76
# H-Bond Aceptor:  12
# H-Bond Donor:  6
# Rings:  6
# Heavy Atoms:  12

MedChem Properties

QED Drug-Likeness Score:  0.153
Synthetic Accessibility Score:  5.89
Fsp3:  1.0
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.149
MDCK Permeability:  8.729272667551413e-05
Pgp-inhibitor:  0.998
Pgp-substrate:  0.991
Human Intestinal Absorption (HIA):  0.15
20% Bioavailability (F20%):  0.096
30% Bioavailability (F30%):  0.841

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.008
Plasma Protein Binding (PPB):  88.99420166015625%
Volume Distribution (VD):  0.414
Pgp-substrate:  6.498695373535156%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.4
CYP2C19-inhibitor:  0.001
CYP2C19-substrate:  0.372
CYP2C9-inhibitor:  0.008
CYP2C9-substrate:  0.005
CYP2D6-inhibitor:  0.0
CYP2D6-substrate:  0.049
CYP3A4-inhibitor:  0.079
CYP3A4-substrate:  0.31

ADMET: Excretion

Clearance (CL):  2.171
Half-life (T1/2):  0.555

ADMET: Toxicity

hERG Blockers:  0.964
Human Hepatotoxicity (H-HT):  0.129
Drug-inuced Liver Injury (DILI):  0.053
AMES Toxicity:  0.067
Rat Oral Acute Toxicity:  0.024
Maximum Recommended Daily Dose:  0.015
Skin Sensitization:  0.963
Carcinogencity:  0.051
Eye Corrosion:  0.01
Eye Irritation:  0.035
Respiratory Toxicity:  0.97

Download Data

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

  Natural Product: NPC473542

Natural Product ID:  NPC473542
Common Name*:   Certonardoside B2
IUPAC Name:   (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
Synonyms:   Certonardoside B2
Standard InCHIKey:  YAWQNZMGMZHUNP-DCIWJXSCSA-N
Standard InCHI:  InChI=1S/C41H72O12/c1-21(2)23(12-15-50-39-37(34(46)31(19-42)52-39)53-38-36(49-7)35(47)32(48-6)20-51-38)9-8-22(3)27-18-30(45)33-25-17-29(44)28-16-24(43)10-13-40(28,4)26(25)11-14-41(27,33)5/h21-39,42-47H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m1/s1
SMILES:  CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)CCOC5C(C(C(O5)CO)O)OC6C(C(C(CO6)OC)O)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL445039
PubChem CID:   44566724
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0002031] Stigmastanes and derivatives

*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
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota n.a. n.a. n.a. PMID[12444692]
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota n.a. n.a. n.a. PMID[12662097]
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota n.a. n.a. n.a. PMID[15104487]
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota n.a. n.a. n.a. PMID[15497935]

☑ 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens ED50 = 4.44 ug ml-1 PMID[547698]
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.32 ug ml-1 PMID[547698]
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 2.93 ug ml-1 PMID[547698]
NPT574 Cell Line XF498 Homo sapiens ED50 = 3.82 ug ml-1 PMID[547698]
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 8.13 ug ml-1 PMID[547698]

☑ 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 NPC473542 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9882 High Similarity NPC5632
0.9882 High Similarity NPC149966
0.9767 High Similarity NPC167644
0.9767 High Similarity NPC144790
0.9767 High Similarity NPC311246
0.9767 High Similarity NPC88962
0.9767 High Similarity NPC149400
0.9762 High Similarity NPC281004
0.9655 High Similarity NPC477224
0.9655 High Similarity NPC253268
0.9655 High Similarity NPC475436
0.9655 High Similarity NPC3538
0.9655 High Similarity NPC175
0.9655 High Similarity NPC312678
0.9655 High Similarity NPC24960
0.9655 High Similarity NPC473851
0.9655 High Similarity NPC473774
0.9655 High Similarity NPC252253
0.9655 High Similarity NPC45959
0.9655 High Similarity NPC113500
0.9655 High Similarity NPC174024
0.9655 High Similarity NPC179859
0.9655 High Similarity NPC291547
0.9655 High Similarity NPC131693
0.9647 High Similarity NPC473472
0.9647 High Similarity NPC82955
0.9647 High Similarity NPC20822
0.9647 High Similarity NPC102725
0.9545 High Similarity NPC473067
0.9545 High Similarity NPC473064
0.9545 High Similarity NPC473065
0.954 High Similarity NPC297348
0.954 High Similarity NPC477451
0.954 High Similarity NPC325828
0.954 High Similarity NPC477547
0.954 High Similarity NPC234352
0.954 High Similarity NPC48339
0.954 High Similarity NPC177834
0.954 High Similarity NPC249204
0.954 High Similarity NPC250393
0.954 High Similarity NPC141769
0.9535 High Similarity NPC279329
0.9535 High Similarity NPC65550
0.9535 High Similarity NPC223143
0.9438 High Similarity NPC139271
0.9438 High Similarity NPC142264
0.9438 High Similarity NPC304011
0.9438 High Similarity NPC121453
0.9438 High Similarity NPC476510
0.9432 High Similarity NPC264101
0.9432 High Similarity NPC471464
0.9432 High Similarity NPC294686
0.9432 High Similarity NPC217205
0.9432 High Similarity NPC222731
0.9432 High Similarity NPC291203
0.9425 High Similarity NPC293609
0.9425 High Similarity NPC473637
0.9425 High Similarity NPC36372
0.9425 High Similarity NPC476668
0.9425 High Similarity NPC210759
0.9425 High Similarity NPC307167
0.9425 High Similarity NPC204881
0.9425 High Similarity NPC473830
0.9425 High Similarity NPC229801
0.9412 High Similarity NPC43912
0.9412 High Similarity NPC140446
0.9333 High Similarity NPC475207
0.9333 High Similarity NPC233649
0.9333 High Similarity NPC477223
0.9333 High Similarity NPC470028
0.9333 High Similarity NPC307534
0.9333 High Similarity NPC476112
0.9333 High Similarity NPC477222
0.9326 High Similarity NPC211354
0.9326 High Similarity NPC19400
0.9326 High Similarity NPC473610
0.9326 High Similarity NPC6295
0.9326 High Similarity NPC206003
0.9326 High Similarity NPC475351
0.9326 High Similarity NPC473727
0.9326 High Similarity NPC107188
0.9326 High Similarity NPC107962
0.9326 High Similarity NPC474399
0.9318 High Similarity NPC277774
0.9318 High Similarity NPC137004
0.9318 High Similarity NPC473726
0.9318 High Similarity NPC476669
0.9318 High Similarity NPC172838
0.9231 High Similarity NPC473616
0.9231 High Similarity NPC473518
0.9231 High Similarity NPC473638
0.9222 High Similarity NPC84111
0.9222 High Similarity NPC284104
0.9222 High Similarity NPC470866
0.9222 High Similarity NPC470864
0.9222 High Similarity NPC132080
0.9222 High Similarity NPC98018
0.9222 High Similarity NPC232037
0.9222 High Similarity NPC160426
0.9222 High Similarity NPC470863
0.9222 High Similarity NPC103616
0.9222 High Similarity NPC287483
0.9222 High Similarity NPC184617
0.9222 High Similarity NPC30856
0.9222 High Similarity NPC475643
0.9222 High Similarity NPC97700
0.9222 High Similarity NPC470865
0.9222 High Similarity NPC473601
0.9222 High Similarity NPC128572
0.9222 High Similarity NPC116756
0.9222 High Similarity NPC195297
0.9222 High Similarity NPC475625
0.9213 High Similarity NPC473503
0.9213 High Similarity NPC309866
0.9213 High Similarity NPC475325
0.9213 High Similarity NPC30687
0.9213 High Similarity NPC305418
0.9205 High Similarity NPC59006
0.9195 High Similarity NPC131466
0.9176 High Similarity NPC232044
0.9176 High Similarity NPC290612
0.9176 High Similarity NPC273290
0.9121 High Similarity NPC303069
0.9121 High Similarity NPC83137
0.9121 High Similarity NPC470862
0.9121 High Similarity NPC51520
0.9121 High Similarity NPC232611
0.9121 High Similarity NPC115165
0.9121 High Similarity NPC274200
0.9121 High Similarity NPC470861
0.9111 High Similarity NPC469710
0.9111 High Similarity NPC92196
0.9059 High Similarity NPC227260
0.9048 High Similarity NPC470611
0.9048 High Similarity NPC296734
0.9032 High Similarity NPC108227
0.9032 High Similarity NPC477225
0.9032 High Similarity NPC475574
0.9032 High Similarity NPC472081
0.9032 High Similarity NPC476512
0.9022 High Similarity NPC291548
0.9011 High Similarity NPC473287
0.9011 High Similarity NPC238796
0.9011 High Similarity NPC203434
0.9011 High Similarity NPC237071
0.9011 High Similarity NPC296936
0.8977 High Similarity NPC228059
0.8966 High Similarity NPC472396
0.8966 High Similarity NPC210658
0.8966 High Similarity NPC161928
0.8936 High Similarity NPC470029
0.8936 High Similarity NPC114700
0.8936 High Similarity NPC310138
0.8936 High Similarity NPC134967
0.8925 High Similarity NPC470030
0.8913 High Similarity NPC470591
0.8864 High Similarity NPC128475
0.8851 High Similarity NPC471240
0.8842 High Similarity NPC139181
0.8842 High Similarity NPC476837
0.8842 High Similarity NPC97260
0.881 High Similarity NPC257296
0.881 High Similarity NPC7479
0.881 High Similarity NPC248944
0.8804 High Similarity NPC156377
0.8791 High Similarity NPC191915
0.8791 High Similarity NPC151214
0.875 High Similarity NPC475365
0.8723 High Similarity NPC41843
0.871 High Similarity NPC210157
0.8696 High Similarity NPC57964
0.8696 High Similarity NPC94582
0.8696 High Similarity NPC477494
0.8632 High Similarity NPC477172
0.8632 High Similarity NPC476838
0.8632 High Similarity NPC31346
0.8632 High Similarity NPC476839
0.8621 High Similarity NPC474156
0.8617 High Similarity NPC292775
0.8602 High Similarity NPC252056
0.8602 High Similarity NPC472989
0.8526 High Similarity NPC20028
0.8511 High Similarity NPC76486
0.8506 High Similarity NPC470070
0.8495 Intermediate Similarity NPC21897
0.8478 Intermediate Similarity NPC182740
0.8478 Intermediate Similarity NPC256104
0.8478 Intermediate Similarity NPC18724
0.8478 Intermediate Similarity NPC171741
0.8478 Intermediate Similarity NPC211845
0.8478 Intermediate Similarity NPC470623
0.8478 Intermediate Similarity NPC122083
0.8478 Intermediate Similarity NPC224003
0.8478 Intermediate Similarity NPC323231
0.8469 Intermediate Similarity NPC215408
0.8454 Intermediate Similarity NPC213190
0.8391 Intermediate Similarity NPC475388
0.8387 Intermediate Similarity NPC267238
0.8387 Intermediate Similarity NPC77717
0.8387 Intermediate Similarity NPC253611

  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 NPC473542 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.954 High Similarity NPD8171 Discontinued
0.881 High Similarity NPD6928 Phase 2
0.8557 High Similarity NPD8170 Clinical (unspecified phase)
0.7732 Intermediate Similarity NPD7991 Discontinued
0.7477 Intermediate Similarity NPD8377 Approved
0.7477 Intermediate Similarity NPD8294 Approved
0.7455 Intermediate Similarity NPD7328 Approved
0.7455 Intermediate Similarity NPD7327 Approved
0.7412 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD8380 Approved
0.7411 Intermediate Similarity NPD8033 Approved
0.7411 Intermediate Similarity NPD8296 Approved
0.7411 Intermediate Similarity NPD8335 Approved
0.7411 Intermediate Similarity NPD8379 Approved
0.7411 Intermediate Similarity NPD8378 Approved
0.7387 Intermediate Similarity NPD7516 Approved
0.7248 Intermediate Similarity NPD8133 Approved
0.7079 Intermediate Similarity NPD1810 Approved
0.7079 Intermediate Similarity NPD1811 Approved
0.7009 Intermediate Similarity NPD7507 Approved
0.7009 Intermediate Similarity NPD6412 Phase 2
0.6881 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6833 Remote Similarity NPD7319 Approved
0.6814 Remote Similarity NPD6940 Discontinued
0.681 Remote Similarity NPD7503 Approved
0.6789 Remote Similarity NPD8174 Phase 2
0.6774 Remote Similarity NPD6118 Approved
0.6774 Remote Similarity NPD6114 Approved
0.6774 Remote Similarity NPD6115 Approved
0.6774 Remote Similarity NPD6697 Approved
0.675 Remote Similarity NPD7736 Approved
0.6742 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6742 Remote Similarity NPD2687 Approved
0.6742 Remote Similarity NPD2254 Approved
0.6742 Remote Similarity NPD2686 Approved
0.6742 Remote Similarity NPD4787 Phase 1
0.6667 Remote Similarity NPD6116 Phase 1
0.661 Remote Similarity NPD6370 Approved
0.6609 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6598 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6598 Remote Similarity NPD3669 Approved
0.6559 Remote Similarity NPD6117 Approved
0.6532 Remote Similarity NPD8449 Approved
0.6529 Remote Similarity NPD8293 Discontinued
0.648 Remote Similarity NPD8450 Suspended
0.6441 Remote Similarity NPD6059 Approved
0.6441 Remote Similarity NPD6054 Approved
0.6437 Remote Similarity NPD371 Approved
0.6344 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6304 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6304 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7525 Registered
0.6281 Remote Similarity NPD8328 Phase 3
0.6281 Remote Similarity NPD6067 Discontinued
0.6277 Remote Similarity NPD3703 Phase 2
0.625 Remote Similarity NPD8034 Phase 2
0.625 Remote Similarity NPD8035 Phase 2
0.625 Remote Similarity NPD6016 Approved
0.625 Remote Similarity NPD6015 Approved
0.623 Remote Similarity NPD7492 Approved
0.6198 Remote Similarity NPD5988 Approved
0.6196 Remote Similarity NPD4245 Approved
0.6196 Remote Similarity NPD4244 Approved
0.6195 Remote Similarity NPD6686 Approved
0.6179 Remote Similarity NPD6616 Approved
0.6129 Remote Similarity NPD7078 Approved
0.6105 Remote Similarity NPD3702 Approved
0.6091 Remote Similarity NPD1700 Approved
0.6087 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6087 Remote Similarity NPD3698 Phase 2
0.6087 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6055 Remote Similarity NPD7638 Approved
0.6 Remote Similarity NPD7640 Approved
0.6 Remote Similarity NPD2267 Suspended
0.6 Remote Similarity NPD7639 Approved
0.5983 Remote Similarity NPD6882 Approved
0.5983 Remote Similarity NPD8297 Approved
0.598 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5957 Remote Similarity NPD5777 Approved
0.5952 Remote Similarity NPD6033 Approved
0.5922 Remote Similarity NPD8308 Discontinued
0.5917 Remote Similarity NPD6009 Approved
0.5912 Remote Similarity NPD7625 Phase 1
0.5909 Remote Similarity NPD6123 Approved
0.5902 Remote Similarity NPD6319 Approved
0.59 Remote Similarity NPD1779 Approved
0.59 Remote Similarity NPD1780 Approved
0.5893 Remote Similarity NPD7632 Discontinued
0.5865 Remote Similarity NPD7524 Approved
0.5859 Remote Similarity NPD7645 Phase 2
0.5851 Remote Similarity NPD4789 Approved
0.5849 Remote Similarity NPD6700 Approved
0.5849 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5833 Remote Similarity NPD887 Approved
0.5833 Remote Similarity NPD895 Approved
0.5833 Remote Similarity NPD889 Approved
0.5833 Remote Similarity NPD894 Approved
0.5806 Remote Similarity NPD5360 Phase 3
0.5806 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5798 Remote Similarity NPD4632 Approved
0.5794 Remote Similarity NPD6703 Approved
0.5794 Remote Similarity NPD6702 Approved
0.5776 Remote Similarity NPD7320 Approved
0.5776 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5739 Remote Similarity NPD6402 Approved
0.5739 Remote Similarity NPD5739 Approved
0.5739 Remote Similarity NPD6675 Approved
0.5739 Remote Similarity NPD7128 Approved
0.5728 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6372 Approved
0.5726 Remote Similarity NPD6373 Approved
0.5714 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8418 Phase 2
0.5714 Remote Similarity NPD2269 Approved
0.5664 Remote Similarity NPD4159 Approved
0.5652 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5647 Remote Similarity NPD891 Phase 3
0.5647 Remote Similarity NPD892 Phase 3
0.5647 Remote Similarity NPD890 Clinical (unspecified phase)
0.5647 Remote Similarity NPD888 Phase 3
0.5647 Remote Similarity NPD893 Approved
0.5644 Remote Similarity NPD4748 Discontinued
0.5641 Remote Similarity NPD6881 Approved
0.5641 Remote Similarity NPD6899 Approved
0.5631 Remote Similarity NPD6695 Phase 3
0.563 Remote Similarity NPD8130 Phase 1
0.563 Remote Similarity NPD6650 Approved
0.563 Remote Similarity NPD6649 Approved
0.5625 Remote Similarity NPD6081 Approved
0.5612 Remote Similarity NPD6942 Approved
0.5612 Remote Similarity NPD7339 Approved
0.5603 Remote Similarity NPD6008 Approved
0.56 Remote Similarity NPD8517 Approved
0.56 Remote Similarity NPD8515 Approved
0.56 Remote Similarity NPD3671 Phase 1
0.56 Remote Similarity NPD8513 Phase 3
0.56 Remote Similarity NPD8516 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