Structure

Physi-Chem Properties

Molecular Weight:  544.34
Volume:  552.471
LogP:  4.488
LogD:  3.965
LogS:  -4.823
# Rotatable Bonds:  2
TPSA:  97.75
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  7

MedChem Properties

QED Drug-Likeness Score:  0.369
Synthetic Accessibility Score:  6.736
Fsp3:  0.969
Lipinski Rule-of-5:  Accepted
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:  -5.243
MDCK Permeability:  2.8989403290324844e-05
Pgp-inhibitor:  0.99
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.002
20% Bioavailability (F20%):  0.009
30% Bioavailability (F30%):  0.546

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.421
Plasma Protein Binding (PPB):  85.83850860595703%
Volume Distribution (VD):  1.458
Pgp-substrate:  13.52099895477295%

ADMET: Metabolism

CYP1A2-inhibitor:  0.006
CYP1A2-substrate:  0.397
CYP2C19-inhibitor:  0.014
CYP2C19-substrate:  0.823
CYP2C9-inhibitor:  0.205
CYP2C9-substrate:  0.019
CYP2D6-inhibitor:  0.006
CYP2D6-substrate:  0.221
CYP3A4-inhibitor:  0.811
CYP3A4-substrate:  0.463

ADMET: Excretion

Clearance (CL):  4.025
Half-life (T1/2):  0.701

ADMET: Toxicity

hERG Blockers:  0.588
Human Hepatotoxicity (H-HT):  0.283
Drug-inuced Liver Injury (DILI):  0.101
AMES Toxicity:  0.533
Rat Oral Acute Toxicity:  0.964
Maximum Recommended Daily Dose:  0.976
Skin Sensitization:  0.904
Carcinogencity:  0.187
Eye Corrosion:  0.03
Eye Irritation:  0.066
Respiratory Toxicity:  0.979

Download Data

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

  Natural Product: NPC470030

Natural Product ID:  NPC470030
Common Name*:   NRWLZMLCGSBEEU-HIMBUXHBSA-N
IUPAC Name:   n.a.
Synonyms:   12-O-Acetylacteol
Standard InCHIKey:  NRWLZMLCGSBEEU-HIMBUXHBSA-N
Standard InCHI:  InChI=1S/C32H48O7/c1-16-12-32(24-29(7,38-24)25(35)39-32)37-18-13-27(5)20-9-8-19-26(3,4)21(34)10-11-30(19)15-31(20,30)14-22(36-17(2)33)28(27,6)23(16)18/h16,18-25,34-35H,8-15H2,1-7H3/t16-,18+,19+,20+,21+,22-,23+,24+,25+,27+,28-,29+,30-,31+,32-/m1/s1
SMILES:  CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)O)OC(=O)C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1651285
PubChem CID:   23640137
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0002321] Cycloartanols 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
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota n.a. rhizome n.a. PMID[11824572]
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[16124775]
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[16562825]
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota n.a. rhizome n.a. PMID[21082802]
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota rhizomes n.a. n.a. PMID[21082802]
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO525 Actaea racemosa Species Ranunculaceae 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
NPT2 Others Unspecified Activity = 126.0 % PMID[551603]

☑ 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 NPC470030 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
0.9684 High Similarity NPC476837
0.9684 High Similarity NPC139181
0.9684 High Similarity NPC97260
0.9474 High Similarity NPC472081
0.9474 High Similarity NPC476512
0.9474 High Similarity NPC108227
0.9462 High Similarity NPC252056
0.9462 High Similarity NPC156377
0.9457 High Similarity NPC30687
0.9375 High Similarity NPC470029
0.9375 High Similarity NPC310138
0.9375 High Similarity NPC114700
0.9375 High Similarity NPC134967
0.9247 High Similarity NPC191915
0.9247 High Similarity NPC151214
0.9247 High Similarity NPC175
0.9149 High Similarity NPC473065
0.9149 High Similarity NPC473067
0.9149 High Similarity NPC473064
0.9072 High Similarity NPC476838
0.9072 High Similarity NPC476839
0.9072 High Similarity NPC475574
0.9053 High Similarity NPC142264
0.9053 High Similarity NPC237071
0.9053 High Similarity NPC476510
0.9053 High Similarity NPC203434
0.9053 High Similarity NPC238796
0.9032 High Similarity NPC59006
0.8958 High Similarity NPC233649
0.8958 High Similarity NPC470028
0.8958 High Similarity NPC475207
0.8936 High Similarity NPC311246
0.8936 High Similarity NPC167644
0.8925 High Similarity NPC473542
0.8854 High Similarity NPC296936
0.8842 High Similarity NPC45959
0.8842 High Similarity NPC3538
0.8842 High Similarity NPC252253
0.8842 High Similarity NPC113500
0.8842 High Similarity NPC477224
0.883 High Similarity NPC473066
0.883 High Similarity NPC149966
0.883 High Similarity NPC5632
0.8817 High Similarity NPC228059
0.8817 High Similarity NPC82955
0.8763 High Similarity NPC470591
0.875 High Similarity NPC21897
0.875 High Similarity NPC94582
0.875 High Similarity NPC57964
0.8737 High Similarity NPC144790
0.8737 High Similarity NPC122083
0.8737 High Similarity NPC182740
0.8737 High Similarity NPC473726
0.8737 High Similarity NPC256104
0.8737 High Similarity NPC149400
0.8737 High Similarity NPC88962
0.8737 High Similarity NPC211845
0.8723 High Similarity NPC279329
0.871 High Similarity NPC281004
0.8673 High Similarity NPC292775
0.866 High Similarity NPC304011
0.866 High Similarity NPC139271
0.8646 High Similarity NPC253268
0.8646 High Similarity NPC291547
0.8646 High Similarity NPC179859
0.8646 High Similarity NPC473774
0.8646 High Similarity NPC473851
0.8646 High Similarity NPC131693
0.8646 High Similarity NPC24960
0.8646 High Similarity NPC475436
0.8646 High Similarity NPC174024
0.8646 High Similarity NPC312678
0.8641 High Similarity NPC227879
0.8641 High Similarity NPC208333
0.8632 High Similarity NPC36372
0.8632 High Similarity NPC229801
0.8632 High Similarity NPC293609
0.8632 High Similarity NPC210759
0.8632 High Similarity NPC307167
0.8617 High Similarity NPC102725
0.8617 High Similarity NPC473472
0.8617 High Similarity NPC20822
0.8602 High Similarity NPC43912
0.8602 High Similarity NPC140446
0.8587 High Similarity NPC290612
0.8586 High Similarity NPC41843
0.8571 High Similarity NPC477222
0.8571 High Similarity NPC477223
0.8571 High Similarity NPC210157
0.8557 High Similarity NPC474399
0.8542 High Similarity NPC177834
0.8542 High Similarity NPC141769
0.8542 High Similarity NPC477547
0.8542 High Similarity NPC48339
0.8542 High Similarity NPC297348
0.8542 High Similarity NPC325828
0.8542 High Similarity NPC250393
0.8542 High Similarity NPC249204
0.8542 High Similarity NPC277774
0.8542 High Similarity NPC477451
0.8542 High Similarity NPC234352
0.8526 High Similarity NPC223143
0.8526 High Similarity NPC65550
0.8505 High Similarity NPC212660
0.8495 Intermediate Similarity NPC215968
0.8495 Intermediate Similarity NPC471411
0.8495 Intermediate Similarity NPC471410
0.8495 Intermediate Similarity NPC155531
0.8485 Intermediate Similarity NPC473638
0.8478 Intermediate Similarity NPC474156
0.8469 Intermediate Similarity NPC121453
0.8454 Intermediate Similarity NPC309866
0.8454 Intermediate Similarity NPC222731
0.8454 Intermediate Similarity NPC217205
0.8454 Intermediate Similarity NPC305418
0.8454 Intermediate Similarity NPC291203
0.8454 Intermediate Similarity NPC264101
0.8454 Intermediate Similarity NPC294686
0.8454 Intermediate Similarity NPC473503
0.8454 Intermediate Similarity NPC471464
0.8438 Intermediate Similarity NPC476668
0.8438 Intermediate Similarity NPC473637
0.8438 Intermediate Similarity NPC473830
0.8438 Intermediate Similarity NPC204881
0.8421 Intermediate Similarity NPC131466
0.8404 Intermediate Similarity NPC161928
0.8404 Intermediate Similarity NPC210658
0.8387 Intermediate Similarity NPC232044
0.8387 Intermediate Similarity NPC273290
0.8384 Intermediate Similarity NPC307534
0.8384 Intermediate Similarity NPC476112
0.8384 Intermediate Similarity NPC274200
0.837 Intermediate Similarity NPC477285
0.837 Intermediate Similarity NPC111582
0.8367 Intermediate Similarity NPC6295
0.8367 Intermediate Similarity NPC469710
0.8367 Intermediate Similarity NPC475351
0.8367 Intermediate Similarity NPC107188
0.8367 Intermediate Similarity NPC92196
0.8367 Intermediate Similarity NPC473610
0.8367 Intermediate Similarity NPC473727
0.8367 Intermediate Similarity NPC206003
0.8367 Intermediate Similarity NPC215570
0.8367 Intermediate Similarity NPC19400
0.8367 Intermediate Similarity NPC107962
0.8367 Intermediate Similarity NPC211354
0.8365 Intermediate Similarity NPC472079
0.8351 Intermediate Similarity NPC137004
0.8351 Intermediate Similarity NPC172838
0.8351 Intermediate Similarity NPC476669
0.8317 Intermediate Similarity NPC477225
0.8317 Intermediate Similarity NPC477172
0.8316 Intermediate Similarity NPC128475
0.8316 Intermediate Similarity NPC470872
0.8302 Intermediate Similarity NPC473062
0.83 Intermediate Similarity NPC473518
0.83 Intermediate Similarity NPC473616
0.8298 Intermediate Similarity NPC477283
0.8283 Intermediate Similarity NPC287483
0.8283 Intermediate Similarity NPC470866
0.8283 Intermediate Similarity NPC184617
0.8283 Intermediate Similarity NPC475643
0.8283 Intermediate Similarity NPC116756
0.8283 Intermediate Similarity NPC84111
0.8283 Intermediate Similarity NPC232037
0.8283 Intermediate Similarity NPC98018
0.8283 Intermediate Similarity NPC473287
0.8283 Intermediate Similarity NPC470863
0.8283 Intermediate Similarity NPC30856
0.8283 Intermediate Similarity NPC103616
0.8283 Intermediate Similarity NPC470864
0.8283 Intermediate Similarity NPC132080
0.8283 Intermediate Similarity NPC128572
0.8283 Intermediate Similarity NPC160426
0.8283 Intermediate Similarity NPC195297
0.8283 Intermediate Similarity NPC475625
0.8283 Intermediate Similarity NPC473601
0.8283 Intermediate Similarity NPC470865
0.8283 Intermediate Similarity NPC284104
0.8283 Intermediate Similarity NPC97700
0.828 Intermediate Similarity NPC18953
0.828 Intermediate Similarity NPC227260
0.8265 Intermediate Similarity NPC475325
0.8261 Intermediate Similarity NPC470611
0.8261 Intermediate Similarity NPC477286
0.8261 Intermediate Similarity NPC296734
0.8261 Intermediate Similarity NPC286719
0.8261 Intermediate Similarity NPC475388
0.8224 Intermediate Similarity NPC477489
0.8211 Intermediate Similarity NPC472396
0.8211 Intermediate Similarity NPC5943
0.82 Intermediate Similarity NPC232611
0.82 Intermediate Similarity NPC470862
0.82 Intermediate Similarity NPC51520
0.82 Intermediate Similarity NPC470861
0.82 Intermediate Similarity NPC472273
0.82 Intermediate Similarity NPC303069
0.82 Intermediate Similarity NPC83137
0.82 Intermediate Similarity NPC115165
0.8191 Intermediate Similarity NPC235402

  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 NPC470030 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
0.8542 High Similarity NPD8171 Discontinued
0.8077 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.8043 Intermediate Similarity NPD6928 Phase 2
0.7565 Intermediate Similarity NPD8294 Approved
0.7565 Intermediate Similarity NPD8377 Approved
0.7544 Intermediate Similarity NPD7327 Approved
0.7544 Intermediate Similarity NPD7328 Approved
0.75 Intermediate Similarity NPD8335 Approved
0.75 Intermediate Similarity NPD8380 Approved
0.75 Intermediate Similarity NPD8379 Approved
0.75 Intermediate Similarity NPD8378 Approved
0.75 Intermediate Similarity NPD8033 Approved
0.75 Intermediate Similarity NPD8296 Approved
0.7478 Intermediate Similarity NPD7516 Approved
0.7345 Intermediate Similarity NPD8133 Approved
0.7143 Intermediate Similarity NPD7991 Discontinued
0.7107 Intermediate Similarity NPD7507 Approved
0.6992 Remote Similarity NPD7736 Approved
0.6957 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6935 Remote Similarity NPD7319 Approved
0.6923 Remote Similarity NPD6940 Discontinued
0.6917 Remote Similarity NPD7503 Approved
0.6907 Remote Similarity NPD6114 Approved
0.6907 Remote Similarity NPD6115 Approved
0.6907 Remote Similarity NPD6697 Approved
0.6907 Remote Similarity NPD6118 Approved
0.6842 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6814 Remote Similarity NPD6412 Phase 2
0.6804 Remote Similarity NPD6116 Phase 1
0.6774 Remote Similarity NPD8293 Discontinued
0.6733 Remote Similarity NPD3669 Approved
0.6733 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6701 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD1700 Approved
0.6667 Remote Similarity NPD1811 Approved
0.6667 Remote Similarity NPD1810 Approved
0.6585 Remote Similarity NPD6370 Approved
0.6583 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6495 Remote Similarity NPD6113 Clinical (unspecified phase)
0.648 Remote Similarity NPD7492 Approved
0.6429 Remote Similarity NPD6616 Approved
0.6429 Remote Similarity NPD3702 Approved
0.6423 Remote Similarity NPD6054 Approved
0.6423 Remote Similarity NPD6059 Approved
0.6389 Remote Similarity NPD8034 Phase 2
0.6389 Remote Similarity NPD8035 Phase 2
0.6378 Remote Similarity NPD7078 Approved
0.6354 Remote Similarity NPD2254 Approved
0.6354 Remote Similarity NPD2686 Approved
0.6354 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6354 Remote Similarity NPD4787 Phase 1
0.6354 Remote Similarity NPD2687 Approved
0.6271 Remote Similarity NPD4061 Clinical (unspecified phase)
0.627 Remote Similarity NPD8328 Phase 3
0.624 Remote Similarity NPD6016 Approved
0.624 Remote Similarity NPD6015 Approved
0.6214 Remote Similarity NPD1780 Approved
0.6214 Remote Similarity NPD1779 Approved
0.6207 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6207 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6195 Remote Similarity NPD7638 Approved
0.619 Remote Similarity NPD5988 Approved
0.6186 Remote Similarity NPD6686 Approved
0.6186 Remote Similarity NPD8174 Phase 2
0.6179 Remote Similarity NPD6009 Approved
0.6154 Remote Similarity NPD6008 Approved
0.6142 Remote Similarity NPD6067 Discontinued
0.614 Remote Similarity NPD7640 Approved
0.614 Remote Similarity NPD7639 Approved
0.6132 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6122 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6122 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5777 Approved
0.6116 Remote Similarity NPD6882 Approved
0.6116 Remote Similarity NPD8297 Approved
0.61 Remote Similarity NPD3703 Phase 2
0.6066 Remote Similarity NPD4632 Approved
0.6064 Remote Similarity NPD371 Approved
0.605 Remote Similarity NPD5345 Clinical (unspecified phase)
0.605 Remote Similarity NPD7320 Approved
0.6034 Remote Similarity NPD7632 Discontinued
0.6032 Remote Similarity NPD6319 Approved
0.6028 Remote Similarity NPD7625 Phase 1
0.602 Remote Similarity NPD4244 Approved
0.602 Remote Similarity NPD4245 Approved
0.6017 Remote Similarity NPD5739 Approved
0.6017 Remote Similarity NPD6675 Approved
0.6017 Remote Similarity NPD7128 Approved
0.6017 Remote Similarity NPD6402 Approved
0.6016 Remote Similarity NPD7604 Phase 2
0.6015 Remote Similarity NPD8449 Approved
0.597 Remote Similarity NPD8450 Suspended
0.5962 Remote Similarity NPD7525 Registered
0.5954 Remote Similarity NPD6033 Approved
0.595 Remote Similarity NPD5955 Clinical (unspecified phase)
0.592 Remote Similarity NPD7115 Discovery
0.5918 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5918 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5918 Remote Similarity NPD3698 Phase 2
0.5917 Remote Similarity NPD6899 Approved
0.5917 Remote Similarity NPD6881 Approved
0.5902 Remote Similarity NPD8130 Phase 1
0.5868 Remote Similarity NPD6373 Approved
0.5868 Remote Similarity NPD6372 Approved
0.5862 Remote Similarity NPD8418 Phase 2
0.5833 Remote Similarity NPD5701 Approved
0.5833 Remote Similarity NPD5697 Approved
0.582 Remote Similarity NPD6883 Approved
0.582 Remote Similarity NPD7290 Approved
0.582 Remote Similarity NPD7102 Approved
0.5816 Remote Similarity NPD5360 Phase 3
0.5816 Remote Similarity NPD5361 Clinical (unspecified phase)
0.58 Remote Similarity NPD6081 Approved
0.5789 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5772 Remote Similarity NPD6847 Approved
0.5772 Remote Similarity NPD6650 Approved
0.5772 Remote Similarity NPD6649 Approved
0.5772 Remote Similarity NPD6617 Approved
0.5772 Remote Similarity NPD6869 Approved
0.5738 Remote Similarity NPD6013 Approved
0.5738 Remote Similarity NPD6014 Approved
0.5738 Remote Similarity NPD6012 Approved
0.5736 Remote Similarity NPD8515 Approved
0.5736 Remote Similarity NPD5983 Phase 2
0.5736 Remote Similarity NPD8516 Approved
0.5736 Remote Similarity NPD8513 Phase 3
0.5736 Remote Similarity NPD8517 Approved
0.5714 Remote Similarity NPD7755 Approved
0.5714 Remote Similarity NPD7754 Approved
0.5702 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5702 Remote Similarity NPD5954 Clinical (unspecified phase)
0.57 Remote Similarity NPD4789 Approved
0.569 Remote Similarity NPD6084 Phase 2
0.569 Remote Similarity NPD6083 Phase 2
0.5682 Remote Similarity NPD6336 Discontinued
0.5678 Remote Similarity NPD5344 Discontinued
0.5678 Remote Similarity NPD4159 Approved
0.5656 Remote Similarity NPD6011 Approved
0.5645 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5619 Remote Similarity NPD4802 Phase 2
0.5619 Remote Similarity NPD4238 Approved
0.5614 Remote Similarity NPD6399 Phase 3
0.5612 Remote Similarity NPD4224 Phase 2

  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