Structure

Physi-Chem Properties

Molecular Weight:  236.18
Volume:  263.191
LogP:  2.628
LogD:  2.424
LogS:  -2.323
# Rotatable Bonds:  0
TPSA:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.679
Synthetic Accessibility Score:  4.549
Fsp3:  0.733
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
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:  -4.761
MDCK Permeability:  2.2742226065020077e-05
Pgp-inhibitor:  0.995
Pgp-substrate:  0.961
Human Intestinal Absorption (HIA):  0.032
20% Bioavailability (F20%):  0.913
30% Bioavailability (F30%):  0.885

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.184
Plasma Protein Binding (PPB):  88.95408630371094%
Volume Distribution (VD):  1.291
Pgp-substrate:  12.550820350646973%

ADMET: Metabolism

CYP1A2-inhibitor:  0.062
CYP1A2-substrate:  0.107
CYP2C19-inhibitor:  0.055
CYP2C19-substrate:  0.878
CYP2C9-inhibitor:  0.054
CYP2C9-substrate:  0.206
CYP2D6-inhibitor:  0.052
CYP2D6-substrate:  0.289
CYP3A4-inhibitor:  0.019
CYP3A4-substrate:  0.443

ADMET: Excretion

Clearance (CL):  8.007
Half-life (T1/2):  0.356

ADMET: Toxicity

hERG Blockers:  0.056
Human Hepatotoxicity (H-HT):  0.265
Drug-inuced Liver Injury (DILI):  0.083
AMES Toxicity:  0.044
Rat Oral Acute Toxicity:  0.863
Maximum Recommended Daily Dose:  0.995
Skin Sensitization:  0.877
Carcinogencity:  0.218
Eye Corrosion:  0.291
Eye Irritation:  0.806
Respiratory Toxicity:  0.961

Download Data

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

  Natural Product: NPC217570

Natural Product ID:  NPC217570
Common Name*:   Capillosanane C
IUPAC Name:   (3R,4Z,6S,9R)-2,2,5,9-tetramethyl-1,3,6,7,8,9-hexahydrocyclopenta[8]annulene-3,6-diol
Synonyms:  
Standard InCHIKey:  IHFBKYWCINTNIX-DZMLGYHESA-N
Standard InCHI:  InChI=1S/C15H24O2/c1-9-5-6-13(16)10(2)7-11-12(9)8-15(3,4)14(11)17/h7,9,13-14,16-17H,5-6,8H2,1-4H3/b10-7-/t9-,13+,14+/m1/s1
SMILES:  C[C@@H]1CC[C@@H](C(=CC2=C1CC(C)(C)[C@H]2O)C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2419333
PubChem CID:   73349165
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
NPO22108 Sinularia capillosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[11087604]
NPO22108 Sinularia capillosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[20155971]
NPO22108 Sinularia capillosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[23964704]
NPO22108 Sinularia capillosa Species Alcyoniidae 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 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
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 > 10.0 ug.mL-1 PMID[572240]
NPT81 Cell Line A549 Homo sapiens IC50 > 10.0 ug.mL-1 PMID[572240]
NPT547 Cell Line BGC-823 Homo sapiens IC50 > 10.0 ug.mL-1 PMID[572240]
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10.0 ug.mL-1 PMID[572240]
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 10.0 ug.mL-1 PMID[572240]

☑ 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 NPC217570 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
1.0 High Similarity NPC90115
0.9 High Similarity NPC60818
0.9 High Similarity NPC23231
0.8358 Intermediate Similarity NPC110241
0.8261 Intermediate Similarity NPC477791
0.8243 Intermediate Similarity NPC86917
0.8235 Intermediate Similarity NPC19569
0.8143 Intermediate Similarity NPC167527
0.8088 Intermediate Similarity NPC309300
0.803 Intermediate Similarity NPC122239
0.8 Intermediate Similarity NPC136813
0.7945 Intermediate Similarity NPC234527
0.7945 Intermediate Similarity NPC14352
0.791 Intermediate Similarity NPC471081
0.7887 Intermediate Similarity NPC224532
0.7867 Intermediate Similarity NPC471658
0.7857 Intermediate Similarity NPC162309
0.7808 Intermediate Similarity NPC471662
0.7794 Intermediate Similarity NPC225342
0.7733 Intermediate Similarity NPC313185
0.7714 Intermediate Similarity NPC187619
0.7714 Intermediate Similarity NPC238352
0.7714 Intermediate Similarity NPC308844
0.7714 Intermediate Similarity NPC477009
0.7681 Intermediate Similarity NPC133368
0.7681 Intermediate Similarity NPC474155
0.7681 Intermediate Similarity NPC473759
0.7681 Intermediate Similarity NPC211291
0.7681 Intermediate Similarity NPC473508
0.7671 Intermediate Similarity NPC254845
0.7647 Intermediate Similarity NPC99487
0.7632 Intermediate Similarity NPC126969
0.7632 Intermediate Similarity NPC310643
0.7612 Intermediate Similarity NPC475830
0.7612 Intermediate Similarity NPC155025
0.7612 Intermediate Similarity NPC226848
0.7606 Intermediate Similarity NPC272125
0.7606 Intermediate Similarity NPC267027
0.76 Intermediate Similarity NPC329090
0.76 Intermediate Similarity NPC309178
0.76 Intermediate Similarity NPC27395
0.76 Intermediate Similarity NPC471659
0.7571 Intermediate Similarity NPC300593
0.7568 Intermediate Similarity NPC469343
0.7568 Intermediate Similarity NPC477792
0.7564 Intermediate Similarity NPC31258
0.7536 Intermediate Similarity NPC210346
0.7534 Intermediate Similarity NPC239373
0.7534 Intermediate Similarity NPC329989
0.7534 Intermediate Similarity NPC471560
0.75 Intermediate Similarity NPC319090
0.75 Intermediate Similarity NPC472255
0.75 Intermediate Similarity NPC472253
0.75 Intermediate Similarity NPC114651
0.75 Intermediate Similarity NPC328104
0.7468 Intermediate Similarity NPC324772
0.7467 Intermediate Similarity NPC130665
0.7436 Intermediate Similarity NPC475980
0.7432 Intermediate Similarity NPC34834
0.7429 Intermediate Similarity NPC279200
0.7429 Intermediate Similarity NPC83200
0.7424 Intermediate Similarity NPC329686
0.7407 Intermediate Similarity NPC470384
0.7403 Intermediate Similarity NPC315261
0.7397 Intermediate Similarity NPC96484
0.7397 Intermediate Similarity NPC471238
0.7391 Intermediate Similarity NPC240506
0.7391 Intermediate Similarity NPC66020
0.7375 Intermediate Similarity NPC320525
0.7368 Intermediate Similarity NPC102463
0.7361 Intermediate Similarity NPC326310
0.7361 Intermediate Similarity NPC202017
0.7361 Intermediate Similarity NPC311736
0.7353 Intermediate Similarity NPC10017
0.7342 Intermediate Similarity NPC47982
0.7342 Intermediate Similarity NPC143182
0.7342 Intermediate Similarity NPC81306
0.7342 Intermediate Similarity NPC109546
0.7342 Intermediate Similarity NPC84694
0.7342 Intermediate Similarity NPC28862
0.7324 Intermediate Similarity NPC96793
0.7324 Intermediate Similarity NPC323424
0.7317 Intermediate Similarity NPC238485
0.7313 Intermediate Similarity NPC48891
0.7297 Intermediate Similarity NPC167272
0.7297 Intermediate Similarity NPC474248
0.7297 Intermediate Similarity NPC269877
0.7297 Intermediate Similarity NPC473893
0.7286 Intermediate Similarity NPC274704
0.7284 Intermediate Similarity NPC472465
0.7284 Intermediate Similarity NPC202389
0.7273 Intermediate Similarity NPC171148
0.7273 Intermediate Similarity NPC313179
0.7273 Intermediate Similarity NPC69383
0.726 Intermediate Similarity NPC73603
0.726 Intermediate Similarity NPC163290
0.726 Intermediate Similarity NPC69649
0.726 Intermediate Similarity NPC68703
0.726 Intermediate Similarity NPC82337
0.725 Intermediate Similarity NPC234193
0.7246 Intermediate Similarity NPC475931
0.7237 Intermediate Similarity NPC329763
0.7231 Intermediate Similarity NPC35756
0.7229 Intermediate Similarity NPC474853
0.7229 Intermediate Similarity NPC179006
0.7222 Intermediate Similarity NPC61503
0.7222 Intermediate Similarity NPC287339
0.7215 Intermediate Similarity NPC474216
0.72 Intermediate Similarity NPC9161
0.72 Intermediate Similarity NPC470041
0.72 Intermediate Similarity NPC49422
0.7195 Intermediate Similarity NPC472377
0.7195 Intermediate Similarity NPC320548
0.7183 Intermediate Similarity NPC474480
0.7179 Intermediate Similarity NPC247325
0.7179 Intermediate Similarity NPC244488
0.7164 Intermediate Similarity NPC148163
0.7164 Intermediate Similarity NPC298299
0.7164 Intermediate Similarity NPC130209
0.7164 Intermediate Similarity NPC148216
0.7162 Intermediate Similarity NPC305698
0.716 Intermediate Similarity NPC23852
0.716 Intermediate Similarity NPC209620
0.716 Intermediate Similarity NPC264245
0.7143 Intermediate Similarity NPC206875
0.7143 Intermediate Similarity NPC306727
0.7125 Intermediate Similarity NPC204270
0.7125 Intermediate Similarity NPC209430
0.7125 Intermediate Similarity NPC30986
0.7123 Intermediate Similarity NPC230107
0.7108 Intermediate Similarity NPC231310
0.7105 Intermediate Similarity NPC471268
0.7105 Intermediate Similarity NPC471271
0.7105 Intermediate Similarity NPC41886
0.7105 Intermediate Similarity NPC471272
0.7105 Intermediate Similarity NPC471660
0.7093 Intermediate Similarity NPC477215
0.7093 Intermediate Similarity NPC257485
0.7093 Intermediate Similarity NPC476388
0.7089 Intermediate Similarity NPC471454
0.7089 Intermediate Similarity NPC91594
0.7089 Intermediate Similarity NPC476007
0.7083 Intermediate Similarity NPC107540
0.7083 Intermediate Similarity NPC225415
0.7083 Intermediate Similarity NPC290367
0.7073 Intermediate Similarity NPC201852
0.7073 Intermediate Similarity NPC49964
0.7073 Intermediate Similarity NPC189972
0.7073 Intermediate Similarity NPC50964
0.7073 Intermediate Similarity NPC101462
0.7059 Intermediate Similarity NPC24443
0.7051 Intermediate Similarity NPC474885
0.7051 Intermediate Similarity NPC474011
0.7042 Intermediate Similarity NPC207007
0.7042 Intermediate Similarity NPC68679
0.7042 Intermediate Similarity NPC475251
0.7042 Intermediate Similarity NPC321867
0.7037 Intermediate Similarity NPC241290
0.7037 Intermediate Similarity NPC164840
0.7037 Intermediate Similarity NPC209944
0.7027 Intermediate Similarity NPC171225
0.7027 Intermediate Similarity NPC259299
0.7013 Intermediate Similarity NPC474140
0.7013 Intermediate Similarity NPC474743
0.7013 Intermediate Similarity NPC68443
0.7013 Intermediate Similarity NPC220939
0.7013 Intermediate Similarity NPC265485
0.7011 Intermediate Similarity NPC69622
0.7 Intermediate Similarity NPC477514
0.7 Intermediate Similarity NPC11908
0.7 Intermediate Similarity NPC307965
0.7 Intermediate Similarity NPC476314
0.7 Intermediate Similarity NPC5698
0.7 Intermediate Similarity NPC18603
0.7 Intermediate Similarity NPC83351
0.7 Intermediate Similarity NPC470944
0.7 Intermediate Similarity NPC473943
0.7 Intermediate Similarity NPC477522
0.7 Intermediate Similarity NPC167891
0.7 Intermediate Similarity NPC318136
0.7 Intermediate Similarity NPC76931
0.6988 Remote Similarity NPC317458
0.6988 Remote Similarity NPC477667
0.6988 Remote Similarity NPC472473
0.6988 Remote Similarity NPC474634
0.6988 Remote Similarity NPC475789
0.6974 Remote Similarity NPC133873
0.6974 Remote Similarity NPC4299
0.6974 Remote Similarity NPC471781
0.6974 Remote Similarity NPC92801
0.6962 Remote Similarity NPC107059
0.6962 Remote Similarity NPC321016
0.6962 Remote Similarity NPC96319
0.6962 Remote Similarity NPC321381
0.6962 Remote Similarity NPC253190
0.6962 Remote Similarity NPC265588
0.6951 Remote Similarity NPC47761
0.6951 Remote Similarity NPC474731
0.6951 Remote Similarity NPC7505
0.6951 Remote Similarity NPC474752

  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 NPC217570 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
0.7662 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD6924 Approved
0.76 Intermediate Similarity NPD6926 Approved
0.7564 Intermediate Similarity NPD6929 Approved
0.7468 Intermediate Similarity NPD6931 Approved
0.7468 Intermediate Similarity NPD6930 Phase 2
0.7468 Intermediate Similarity NPD7332 Phase 2
0.7403 Intermediate Similarity NPD6933 Approved
0.7308 Intermediate Similarity NPD5776 Phase 2
0.7308 Intermediate Similarity NPD6925 Approved
0.7297 Intermediate Similarity NPD6922 Approved
0.7297 Intermediate Similarity NPD6923 Approved
0.7273 Intermediate Similarity NPD8264 Approved
0.725 Intermediate Similarity NPD7509 Discontinued
0.725 Intermediate Similarity NPD7514 Phase 3
0.7215 Intermediate Similarity NPD7145 Approved
0.72 Intermediate Similarity NPD7143 Approved
0.72 Intermediate Similarity NPD7144 Approved
0.7195 Intermediate Similarity NPD6695 Phase 3
0.7164 Intermediate Similarity NPD342 Phase 1
0.716 Intermediate Similarity NPD6898 Phase 1
0.716 Intermediate Similarity NPD6902 Approved
0.7108 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD7152 Approved
0.7105 Intermediate Similarity NPD7150 Approved
0.7105 Intermediate Similarity NPD7151 Approved
0.7042 Intermediate Similarity NPD368 Approved
0.7024 Intermediate Similarity NPD6893 Approved
0.6962 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6932 Approved
0.686 Remote Similarity NPD7750 Discontinued
0.686 Remote Similarity NPD4751 Clinical (unspecified phase)
0.686 Remote Similarity NPD7524 Approved
0.6835 Remote Similarity NPD6942 Approved
0.6835 Remote Similarity NPD7339 Approved
0.6812 Remote Similarity NPD4219 Approved
0.6795 Remote Similarity NPD4732 Discontinued
0.6786 Remote Similarity NPD5362 Discontinued
0.6707 Remote Similarity NPD6683 Phase 2
0.6588 Remote Similarity NPD5331 Approved
0.6588 Remote Similarity NPD5332 Approved
0.6585 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6556 Remote Similarity NPD7087 Discontinued
0.6548 Remote Similarity NPD4790 Discontinued
0.6444 Remote Similarity NPD7136 Phase 2
0.6437 Remote Similarity NPD1696 Phase 3
0.6429 Remote Similarity NPD4822 Approved
0.6429 Remote Similarity NPD4820 Approved
0.6429 Remote Similarity NPD4821 Approved
0.6429 Remote Similarity NPD4819 Approved
0.6429 Remote Similarity NPD7525 Registered
0.6395 Remote Similarity NPD7154 Phase 3
0.6386 Remote Similarity NPD4271 Approved
0.6386 Remote Similarity NPD4268 Approved
0.6374 Remote Similarity NPD7637 Suspended
0.6364 Remote Similarity NPD5279 Phase 3
0.6322 Remote Similarity NPD4786 Approved
0.6296 Remote Similarity NPD4784 Approved
0.6296 Remote Similarity NPD4785 Approved
0.6279 Remote Similarity NPD3667 Approved
0.6279 Remote Similarity NPD4270 Approved
0.6279 Remote Similarity NPD4269 Approved
0.625 Remote Similarity NPD4243 Approved
0.6235 Remote Similarity NPD4748 Discontinued
0.6235 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6136 Remote Similarity NPD3666 Approved
0.6136 Remote Similarity NPD3665 Phase 1
0.6136 Remote Similarity NPD3133 Approved
0.6118 Remote Similarity NPD7645 Phase 2
0.6087 Remote Similarity NPD5785 Approved
0.6067 Remote Similarity NPD5363 Approved
0.6067 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6061 Remote Similarity NPD4265 Approved
0.6047 Remote Similarity NPD4252 Approved
0.6024 Remote Similarity NPD5275 Approved
0.6024 Remote Similarity NPD4190 Phase 3
0.6 Remote Similarity NPD5786 Approved
0.6 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5957 Remote Similarity NPD5779 Approved
0.5957 Remote Similarity NPD5778 Approved
0.5955 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5952 Remote Similarity NPD1346 Approved
0.5941 Remote Similarity NPD6640 Phase 3
0.593 Remote Similarity NPD4195 Approved
0.5921 Remote Similarity NPD4194 Approved
0.5921 Remote Similarity NPD4192 Approved
0.5921 Remote Similarity NPD4193 Approved
0.5921 Remote Similarity NPD4191 Approved
0.5914 Remote Similarity NPD7838 Discovery
0.5909 Remote Similarity NPD5209 Approved
0.587 Remote Similarity NPD4518 Approved
0.5862 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5851 Remote Similarity NPD7983 Approved
0.5851 Remote Similarity NPD6411 Approved
0.5833 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5824 Remote Similarity NPD5280 Approved
0.5824 Remote Similarity NPD3618 Phase 1
0.5824 Remote Similarity NPD4249 Approved
0.5824 Remote Similarity NPD4519 Discontinued
0.5824 Remote Similarity NPD4694 Approved
0.5824 Remote Similarity NPD4623 Approved
0.5816 Remote Similarity NPD4225 Approved
0.5806 Remote Similarity NPD5328 Approved
0.5806 Remote Similarity NPD4753 Phase 2
0.5795 Remote Similarity NPD5369 Approved
0.5789 Remote Similarity NPD4202 Approved
0.5761 Remote Similarity NPD4251 Approved
0.5761 Remote Similarity NPD4250 Approved
0.5745 Remote Similarity NPD4001 Clinical (unspecified phase)
0.573 Remote Similarity NPD4221 Approved
0.573 Remote Similarity NPD4223 Phase 3
0.5714 Remote Similarity NPD6371 Approved
0.5696 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5684 Remote Similarity NPD6079 Approved
0.5682 Remote Similarity NPD5368 Approved
0.5647 Remote Similarity NPD8039 Approved
0.5644 Remote Similarity NPD5211 Phase 2
0.5638 Remote Similarity NPD6051 Approved
0.5638 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5638 Remote Similarity NPD5370 Suspended
0.5638 Remote Similarity NPD6101 Approved
0.5625 Remote Similarity NPD6399 Phase 3
0.5618 Remote Similarity NPD857 Phase 3
0.5612 Remote Similarity NPD7839 Suspended
0.561 Remote Similarity NPD15 Approved
0.561 Remote Similarity NPD1082 Approved
0.561 Remote Similarity NPD791 Approved
0.5604 Remote Similarity NPD4197 Approved
0.5604 Remote Similarity NPD3668 Phase 3
0.56 Remote Similarity NPD7640 Approved
0.56 Remote Similarity NPD7639 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