Structure

Physi-Chem Properties

Molecular Weight:  240.21
Volume:  274.384
LogP:  3.904
LogD:  3.229
LogS:  -3.704
# Rotatable Bonds:  4
TPSA:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.74
Synthetic Accessibility Score:  4.204
Fsp3:  0.867
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.325
MDCK Permeability:  1.8517786884331144e-05
Pgp-inhibitor:  0.97
Pgp-substrate:  0.009
Human Intestinal Absorption (HIA):  0.008
20% Bioavailability (F20%):  0.805
30% Bioavailability (F30%):  0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.348
Plasma Protein Binding (PPB):  87.92649841308594%
Volume Distribution (VD):  1.16
Pgp-substrate:  11.500571250915527%

ADMET: Metabolism

CYP1A2-inhibitor:  0.087
CYP1A2-substrate:  0.231
CYP2C19-inhibitor:  0.085
CYP2C19-substrate:  0.882
CYP2C9-inhibitor:  0.054
CYP2C9-substrate:  0.343
CYP2D6-inhibitor:  0.013
CYP2D6-substrate:  0.087
CYP3A4-inhibitor:  0.111
CYP3A4-substrate:  0.307

ADMET: Excretion

Clearance (CL):  10.461
Half-life (T1/2):  0.332

ADMET: Toxicity

hERG Blockers:  0.032
Human Hepatotoxicity (H-HT):  0.398
Drug-inuced Liver Injury (DILI):  0.041
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.018
Maximum Recommended Daily Dose:  0.016
Skin Sensitization:  0.629
Carcinogencity:  0.177
Eye Corrosion:  0.735
Eye Irritation:  0.967
Respiratory Toxicity:  0.12

Download Data

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

  Natural Product: NPC63111

Natural Product ID:  NPC63111
Common Name*:   Cyclonerodiol
IUPAC Name:   (1S,2R,3S)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
Synonyms:  
Standard InCHIKey:  ZBJPVPFEDGYYBD-CBBWQLFWSA-N
Standard InCHI:  InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15-/m1/s1
SMILES:  CC(=CCC[C@]([C@H]1CC[C@]([C@@H]1C)(C)O)(O)C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2270065
PubChem CID:   76312420
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001550] Sesquiterpenoids

*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
NPO32970 epichloë festucae Species n.a. n.a. n.a. n.a. n.a. PMID[11052720]

☑ 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
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 0.0 mm PMID[566635]
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 13.0 mm PMID[566635]

☑ 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 NPC63111 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
0.95 High Similarity NPC261782
0.95 High Similarity NPC469326
0.95 High Similarity NPC205618
0.8983 High Similarity NPC310228
0.8983 High Similarity NPC52431
0.8906 High Similarity NPC144647
0.8769 High Similarity NPC471781
0.8667 High Similarity NPC469321
0.8644 High Similarity NPC278550
0.8525 High Similarity NPC252809
0.8361 Intermediate Similarity NPC5698
0.8254 Intermediate Similarity NPC474480
0.8226 Intermediate Similarity NPC323153
0.8088 Intermediate Similarity NPC41886
0.806 Intermediate Similarity NPC474900
0.8 Intermediate Similarity NPC477009
0.8 Intermediate Similarity NPC238352
0.7941 Intermediate Similarity NPC470041
0.7937 Intermediate Similarity NPC135648
0.7917 Intermediate Similarity NPC469324
0.791 Intermediate Similarity NPC224532
0.7887 Intermediate Similarity NPC126969
0.7826 Intermediate Similarity NPC471660
0.7778 Intermediate Similarity NPC184049
0.7778 Intermediate Similarity NPC99480
0.7761 Intermediate Similarity NPC136813
0.7727 Intermediate Similarity NPC471200
0.7667 Intermediate Similarity NPC192962
0.7639 Intermediate Similarity NPC152017
0.7612 Intermediate Similarity NPC469328
0.7606 Intermediate Similarity NPC471659
0.7606 Intermediate Similarity NPC309178
0.7581 Intermediate Similarity NPC274396
0.7538 Intermediate Similarity NPC15152
0.7538 Intermediate Similarity NPC210346
0.75 Intermediate Similarity NPC472255
0.75 Intermediate Similarity NPC265921
0.75 Intermediate Similarity NPC472253
0.75 Intermediate Similarity NPC85831
0.75 Intermediate Similarity NPC157781
0.75 Intermediate Similarity NPC181255
0.75 Intermediate Similarity NPC477791
0.75 Intermediate Similarity NPC35519
0.75 Intermediate Similarity NPC215215
0.75 Intermediate Similarity NPC179169
0.75 Intermediate Similarity NPC306195
0.7465 Intermediate Similarity NPC300940
0.7465 Intermediate Similarity NPC14352
0.7465 Intermediate Similarity NPC469320
0.7465 Intermediate Similarity NPC234527
0.7463 Intermediate Similarity NPC61503
0.7458 Intermediate Similarity NPC329773
0.7429 Intermediate Similarity NPC254845
0.7424 Intermediate Similarity NPC211291
0.7424 Intermediate Similarity NPC133368
0.7397 Intermediate Similarity NPC25908
0.7397 Intermediate Similarity NPC471658
0.7397 Intermediate Similarity NPC141346
0.7397 Intermediate Similarity NPC473437
0.7397 Intermediate Similarity NPC124289
0.7397 Intermediate Similarity NPC142759
0.7397 Intermediate Similarity NPC310643
0.7397 Intermediate Similarity NPC115719
0.7391 Intermediate Similarity NPC167527
0.7385 Intermediate Similarity NPC162109
0.7368 Intermediate Similarity NPC471661
0.7353 Intermediate Similarity NPC272125
0.7333 Intermediate Similarity NPC26906
0.7333 Intermediate Similarity NPC214584
0.7324 Intermediate Similarity NPC469737
0.7313 Intermediate Similarity NPC309300
0.7313 Intermediate Similarity NPC300593
0.7297 Intermediate Similarity NPC186109
0.7273 Intermediate Similarity NPC472465
0.7273 Intermediate Similarity NPC1272
0.7273 Intermediate Similarity NPC133844
0.7273 Intermediate Similarity NPC470614
0.726 Intermediate Similarity NPC113639
0.726 Intermediate Similarity NPC23231
0.726 Intermediate Similarity NPC319090
0.726 Intermediate Similarity NPC251435
0.726 Intermediate Similarity NPC313185
0.726 Intermediate Similarity NPC328104
0.726 Intermediate Similarity NPC77501
0.726 Intermediate Similarity NPC60818
0.7237 Intermediate Similarity NPC26117
0.7237 Intermediate Similarity NPC30675
0.7222 Intermediate Similarity NPC476709
0.7222 Intermediate Similarity NPC310608
0.7222 Intermediate Similarity NPC474140
0.7206 Intermediate Similarity NPC300442
0.72 Intermediate Similarity NPC470944
0.7183 Intermediate Similarity NPC133873
0.7183 Intermediate Similarity NPC475728
0.7179 Intermediate Similarity NPC110778
0.7179 Intermediate Similarity NPC471340
0.7179 Intermediate Similarity NPC477818
0.7164 Intermediate Similarity NPC473508
0.7164 Intermediate Similarity NPC279200
0.7143 Intermediate Similarity NPC45387
0.7125 Intermediate Similarity NPC201273
0.7123 Intermediate Similarity NPC27395
0.7123 Intermediate Similarity NPC329090
0.7121 Intermediate Similarity NPC66020
0.7105 Intermediate Similarity NPC84185
0.7105 Intermediate Similarity NPC471890
0.7105 Intermediate Similarity NPC66677
0.7101 Intermediate Similarity NPC162309
0.7101 Intermediate Similarity NPC311736
0.7089 Intermediate Similarity NPC116613
0.7089 Intermediate Similarity NPC124172
0.7083 Intermediate Similarity NPC471662
0.7077 Intermediate Similarity NPC475830
0.7067 Intermediate Similarity NPC476439
0.7067 Intermediate Similarity NPC471454
0.7059 Intermediate Similarity NPC287744
0.7059 Intermediate Similarity NPC219940
0.7059 Intermediate Similarity NPC140233
0.7042 Intermediate Similarity NPC304690
0.7042 Intermediate Similarity NPC22301
0.7042 Intermediate Similarity NPC74722
0.7015 Intermediate Similarity NPC274704
0.7015 Intermediate Similarity NPC282694
0.7015 Intermediate Similarity NPC79576
0.7015 Intermediate Similarity NPC194208
0.7013 Intermediate Similarity NPC186072
0.7013 Intermediate Similarity NPC324772
0.7013 Intermediate Similarity NPC471656
0.7 Intermediate Similarity NPC287015
0.7 Intermediate Similarity NPC163290
0.7 Intermediate Similarity NPC146850
0.7 Intermediate Similarity NPC73603
0.6974 Remote Similarity NPC87604
0.6974 Remote Similarity NPC477514
0.6974 Remote Similarity NPC477522
0.6962 Remote Similarity NPC193870
0.6962 Remote Similarity NPC141941
0.6957 Remote Similarity NPC19569
0.6935 Remote Similarity NPC71506
0.6935 Remote Similarity NPC177112
0.6933 Remote Similarity NPC476317
0.6933 Remote Similarity NPC215481
0.6933 Remote Similarity NPC315261
0.6933 Remote Similarity NPC96319
0.6923 Remote Similarity NPC119425
0.6923 Remote Similarity NPC320525
0.6923 Remote Similarity NPC15978
0.6914 Remote Similarity NPC152808
0.6914 Remote Similarity NPC24277
0.6914 Remote Similarity NPC293287
0.6914 Remote Similarity NPC6605
0.6912 Remote Similarity NPC174956
0.6901 Remote Similarity NPC160209
0.6892 Remote Similarity NPC190859
0.6892 Remote Similarity NPC206875
0.6883 Remote Similarity NPC80530
0.6883 Remote Similarity NPC204270
0.6883 Remote Similarity NPC273410
0.6883 Remote Similarity NPC1319
0.6875 Remote Similarity NPC209802
0.6875 Remote Similarity NPC127606
0.6875 Remote Similarity NPC475798
0.6866 Remote Similarity NPC99487
0.6866 Remote Similarity NPC240506
0.6857 Remote Similarity NPC230107
0.6857 Remote Similarity NPC267027
0.6849 Remote Similarity NPC469343
0.6842 Remote Similarity NPC155986
0.6842 Remote Similarity NPC318495
0.6842 Remote Similarity NPC198968
0.6842 Remote Similarity NPC476703
0.6835 Remote Similarity NPC193347
0.6829 Remote Similarity NPC191283
0.6829 Remote Similarity NPC271967
0.6818 Remote Similarity NPC10017
0.6806 Remote Similarity NPC16964
0.6806 Remote Similarity NPC217570
0.6806 Remote Similarity NPC90115
0.68 Remote Similarity NPC89374
0.68 Remote Similarity NPC12696
0.6795 Remote Similarity NPC322313
0.6795 Remote Similarity NPC236237
0.6795 Remote Similarity NPC164218
0.6795 Remote Similarity NPC102253
0.679 Remote Similarity NPC474189
0.679 Remote Similarity NPC474349
0.6786 Remote Similarity NPC470832
0.6769 Remote Similarity NPC179024
0.6769 Remote Similarity NPC39068
0.6769 Remote Similarity NPC24443
0.6765 Remote Similarity NPC225342
0.6765 Remote Similarity NPC475251
0.6765 Remote Similarity NPC321867
0.6765 Remote Similarity NPC207007
0.6765 Remote Similarity NPC68679
0.6761 Remote Similarity NPC82337
0.6761 Remote Similarity NPC259299
0.6753 Remote Similarity NPC167037
0.6753 Remote Similarity NPC477819
0.6753 Remote Similarity NPC244385

  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 NPC63111 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
0.7571 Intermediate Similarity NPD4243 Approved
0.7361 Intermediate Similarity NPD4785 Approved
0.7361 Intermediate Similarity NPD4784 Approved
0.726 Intermediate Similarity NPD5275 Approved
0.726 Intermediate Similarity NPD4190 Phase 3
0.7123 Intermediate Similarity NPD6924 Approved
0.7123 Intermediate Similarity NPD6926 Approved
0.7105 Intermediate Similarity NPD4195 Approved
0.7013 Intermediate Similarity NPD6930 Phase 2
0.7013 Intermediate Similarity NPD6931 Approved
0.6933 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6933 Approved
0.6883 Remote Similarity NPD6929 Approved
0.6875 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6932 Approved
0.6835 Remote Similarity NPD4223 Phase 3
0.6835 Remote Similarity NPD4221 Approved
0.6829 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6795 Remote Similarity NPD7525 Registered
0.6765 Remote Similarity NPD368 Approved
0.675 Remote Similarity NPD6695 Phase 3
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6683 Phase 2
0.6623 Remote Similarity NPD6925 Approved
0.6623 Remote Similarity NPD5776 Phase 2
0.6585 Remote Similarity NPD6893 Approved
0.6585 Remote Similarity NPD5329 Approved
0.6582 Remote Similarity NPD7509 Discontinued
0.6582 Remote Similarity NPD4822 Approved
0.6582 Remote Similarity NPD4819 Approved
0.6582 Remote Similarity NPD4821 Approved
0.6582 Remote Similarity NPD7514 Phase 3
0.6582 Remote Similarity NPD4820 Approved
0.6579 Remote Similarity NPD7339 Approved
0.6579 Remote Similarity NPD6942 Approved
0.6575 Remote Similarity NPD6923 Approved
0.6575 Remote Similarity NPD6922 Approved
0.6538 Remote Similarity NPD7145 Approved
0.6506 Remote Similarity NPD4690 Approved
0.6506 Remote Similarity NPD5280 Approved
0.6506 Remote Similarity NPD4689 Approved
0.6506 Remote Similarity NPD5205 Approved
0.6506 Remote Similarity NPD4688 Approved
0.6506 Remote Similarity NPD4694 Approved
0.6506 Remote Similarity NPD4138 Approved
0.6506 Remote Similarity NPD4693 Phase 3
0.6506 Remote Similarity NPD5690 Phase 2
0.6486 Remote Similarity NPD7143 Approved
0.6486 Remote Similarity NPD7144 Approved
0.6429 Remote Similarity NPD7524 Approved
0.6429 Remote Similarity NPD7750 Discontinued
0.64 Remote Similarity NPD7151 Approved
0.64 Remote Similarity NPD7152 Approved
0.64 Remote Similarity NPD7150 Approved
0.6386 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6375 Remote Similarity NPD4748 Discontinued
0.6375 Remote Similarity NPD5368 Approved
0.6375 Remote Similarity NPD7332 Phase 2
0.6364 Remote Similarity NPD342 Phase 1
0.6353 Remote Similarity NPD4723 Approved
0.6353 Remote Similarity NPD4722 Approved
0.6353 Remote Similarity NPD4518 Approved
0.6341 Remote Similarity NPD5362 Discontinued
0.6341 Remote Similarity NPD5332 Approved
0.6341 Remote Similarity NPD5331 Approved
0.6329 Remote Similarity NPD4271 Approved
0.6329 Remote Similarity NPD4268 Approved
0.6322 Remote Similarity NPD5284 Approved
0.6322 Remote Similarity NPD5281 Approved
0.6296 Remote Similarity NPD6902 Approved
0.6296 Remote Similarity NPD4692 Approved
0.6296 Remote Similarity NPD6898 Phase 1
0.6296 Remote Similarity NPD4139 Approved
0.6296 Remote Similarity NPD5369 Approved
0.6296 Remote Similarity NPD4790 Discontinued
0.6279 Remote Similarity NPD4753 Phase 2
0.6265 Remote Similarity NPD3665 Phase 1
0.6265 Remote Similarity NPD3666 Approved
0.6265 Remote Similarity NPD3133 Approved
0.625 Remote Similarity NPD4202 Approved
0.623 Remote Similarity NPD388 Approved
0.623 Remote Similarity NPD386 Approved
0.622 Remote Similarity NPD6435 Approved
0.6207 Remote Similarity NPD4096 Approved
0.6207 Remote Similarity NPD4001 Clinical (unspecified phase)
0.6173 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6164 Remote Similarity NPD7331 Phase 2
0.6136 Remote Similarity NPD7087 Discontinued
0.6125 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6118 Remote Similarity NPD4249 Approved
0.6076 Remote Similarity NPD1346 Approved
0.6071 Remote Similarity NPD4786 Approved
0.6047 Remote Similarity NPD4251 Approved
0.6047 Remote Similarity NPD4250 Approved
0.6027 Remote Similarity NPD7341 Phase 2
0.6024 Remote Similarity NPD3667 Approved
0.6024 Remote Similarity NPD4269 Approved
0.6024 Remote Similarity NPD4270 Approved
0.5978 Remote Similarity NPD4755 Approved
0.5952 Remote Similarity NPD4788 Approved
0.5934 Remote Similarity NPD4629 Approved
0.5934 Remote Similarity NPD5210 Approved
0.5934 Remote Similarity NPD5695 Phase 3
0.593 Remote Similarity NPD3574 Clinical (unspecified phase)
0.593 Remote Similarity NPD6098 Approved
0.593 Remote Similarity NPD5279 Phase 3
0.5926 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5909 Remote Similarity NPD1695 Approved
0.5889 Remote Similarity NPD5133 Approved
0.5851 Remote Similarity NPD5285 Approved
0.5851 Remote Similarity NPD4696 Approved
0.5851 Remote Similarity NPD5286 Approved
0.5851 Remote Similarity NPD4700 Approved
0.5814 Remote Similarity NPD5363 Approved
0.5806 Remote Similarity NPD6083 Phase 2
0.5806 Remote Similarity NPD6084 Phase 2
0.5795 Remote Similarity NPD5208 Approved
0.5789 Remote Similarity NPD5223 Approved
0.5783 Remote Similarity NPD4252 Approved
0.5747 Remote Similarity NPD5786 Approved
0.5747 Remote Similarity NPD3618 Phase 1
0.5745 Remote Similarity NPD5696 Approved
0.5732 Remote Similarity NPD3617 Approved
0.573 Remote Similarity NPD6051 Approved
0.573 Remote Similarity NPD6080 Approved
0.573 Remote Similarity NPD6673 Approved
0.573 Remote Similarity NPD5328 Approved
0.573 Remote Similarity NPD6904 Approved
0.5729 Remote Similarity NPD5226 Approved
0.5729 Remote Similarity NPD5224 Approved
0.5729 Remote Similarity NPD5225 Approved
0.5729 Remote Similarity NPD5211 Phase 2
0.5729 Remote Similarity NPD4633 Approved
0.5714 Remote Similarity NPD857 Phase 3
0.5714 Remote Similarity NPD6399 Phase 3
0.5694 Remote Similarity NPD1145 Discontinued
0.567 Remote Similarity NPD5175 Approved
0.567 Remote Similarity NPD4754 Approved
0.567 Remote Similarity NPD5174 Approved
0.5667 Remote Similarity NPD5207 Approved
0.5667 Remote Similarity NPD5692 Phase 3
0.5663 Remote Similarity NPD7645 Phase 2
0.5652 Remote Similarity NPD5282 Discontinued
0.5652 Remote Similarity NPD5707 Approved
0.5644 Remote Similarity NPD4634 Approved
0.5612 Remote Similarity NPD5141 Approved
0.5604 Remote Similarity NPD6079 Approved
0.5604 Remote Similarity NPD5693 Phase 1
0.5604 Remote Similarity NPD7637 Suspended
0.5604 Remote Similarity NPD5694 Approved
0.5604 Remote Similarity NPD6050 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