Structure

Physi-Chem Properties

Molecular Weight:  250.16
Volume:  263.425
LogP:  2.03
LogD:  1.66
LogS:  -1.753
# Rotatable Bonds:  0
TPSA:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.671
Synthetic Accessibility Score:  5.805
Fsp3:  0.8
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:  -4.431
MDCK Permeability:  6.552776176249608e-05
Pgp-inhibitor:  0.004
Pgp-substrate:  0.191
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.005
30% Bioavailability (F30%):  0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.939
Plasma Protein Binding (PPB):  12.354959487915039%
Volume Distribution (VD):  1.208
Pgp-substrate:  69.94819641113281%

ADMET: Metabolism

CYP1A2-inhibitor:  0.021
CYP1A2-substrate:  0.934
CYP2C19-inhibitor:  0.019
CYP2C19-substrate:  0.801
CYP2C9-inhibitor:  0.006
CYP2C9-substrate:  0.04
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.11
CYP3A4-inhibitor:  0.364
CYP3A4-substrate:  0.281

ADMET: Excretion

Clearance (CL):  16.317
Half-life (T1/2):  0.626

ADMET: Toxicity

hERG Blockers:  0.032
Human Hepatotoxicity (H-HT):  0.262
Drug-inuced Liver Injury (DILI):  0.054
AMES Toxicity:  0.015
Rat Oral Acute Toxicity:  0.929
Maximum Recommended Daily Dose:  0.588
Skin Sensitization:  0.553
Carcinogencity:  0.924
Eye Corrosion:  0.9
Eye Irritation:  0.954
Respiratory Toxicity:  0.982

Download Data

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

  Natural Product: NPC324157

Natural Product ID:  NPC324157
Common Name*:   Flavalin B
IUPAC Name:   n.a.
Synonyms:   Flavalin B
Standard InCHIKey:  FWWRXBATPXVGGD-KXPNOOGQSA-N
Standard InCHI:  InChI=1S/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,12+,13-,14-,15+/m0/s1
SMILES:  O[C@H]1O[C@]23C=CC[C@@H]([C@]3([C@H]([C@@H]1C)C(=O)CC2)C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1689101
PubChem CID:   51041099
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0002012] Oxanes

*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
NPO25211 Lemnalia flava Species Nephtheidae Eukaryota n.a. n.a. n.a. PMID[21204521]
NPO25211 Lemnalia flava Species Nephtheidae 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
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 29.6 % PMID[480428]
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 32.6 % PMID[480428]
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 30.2 % PMID[480428]
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 24.3 % PMID[480428]
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 21.3 % PMID[480428]
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 30.1 % PMID[480428]

☑ 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 NPC324157 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
0.9205 High Similarity NPC327183
0.9205 High Similarity NPC328935
0.8242 Intermediate Similarity NPC230016
0.8163 Intermediate Similarity NPC154127
0.81 Intermediate Similarity NPC222161
0.8041 Intermediate Similarity NPC76266
0.7959 Intermediate Similarity NPC469565
0.7885 Intermediate Similarity NPC83005
0.7849 Intermediate Similarity NPC231599
0.7835 Intermediate Similarity NPC248574
0.783 Intermediate Similarity NPC311592
0.783 Intermediate Similarity NPC75167
0.7826 Intermediate Similarity NPC52628
0.7812 Intermediate Similarity NPC166346
0.7778 Intermediate Similarity NPC234617
0.7778 Intermediate Similarity NPC124703
0.7757 Intermediate Similarity NPC181145
0.7742 Intermediate Similarity NPC323209
0.7742 Intermediate Similarity NPC198761
0.7742 Intermediate Similarity NPC472986
0.7742 Intermediate Similarity NPC472985
0.7732 Intermediate Similarity NPC250075
0.7727 Intermediate Similarity NPC473130
0.7727 Intermediate Similarity NPC48692
0.7723 Intermediate Similarity NPC223834
0.7714 Intermediate Similarity NPC46407
0.7708 Intermediate Similarity NPC472975
0.767 Intermediate Similarity NPC252296
0.7667 Intermediate Similarity NPC157895
0.7667 Intermediate Similarity NPC148685
0.7667 Intermediate Similarity NPC104120
0.7653 Intermediate Similarity NPC316215
0.7653 Intermediate Similarity NPC272617
0.7647 Intermediate Similarity NPC36688
0.7647 Intermediate Similarity NPC151516
0.7624 Intermediate Similarity NPC235142
0.7604 Intermediate Similarity NPC253186
0.7604 Intermediate Similarity NPC219495
0.7604 Intermediate Similarity NPC477782
0.7604 Intermediate Similarity NPC232202
0.7604 Intermediate Similarity NPC158488
0.7604 Intermediate Similarity NPC214844
0.76 Intermediate Similarity NPC169468
0.76 Intermediate Similarity NPC307517
0.76 Intermediate Similarity NPC61630
0.76 Intermediate Similarity NPC81483
0.7596 Intermediate Similarity NPC184512
0.7579 Intermediate Similarity NPC471793
0.7579 Intermediate Similarity NPC24816
0.7579 Intermediate Similarity NPC471791
0.7576 Intermediate Similarity NPC202833
0.757 Intermediate Similarity NPC174836
0.757 Intermediate Similarity NPC194951
0.757 Intermediate Similarity NPC12046
0.7556 Intermediate Similarity NPC308038
0.7553 Intermediate Similarity NPC474062
0.7553 Intermediate Similarity NPC82979
0.7551 Intermediate Similarity NPC2003
0.7551 Intermediate Similarity NPC25701
0.7551 Intermediate Similarity NPC474963
0.7551 Intermediate Similarity NPC475572
0.7551 Intermediate Similarity NPC476415
0.7549 Intermediate Similarity NPC238397
0.7549 Intermediate Similarity NPC471363
0.7545 Intermediate Similarity NPC234522
0.7545 Intermediate Similarity NPC45475
0.7528 Intermediate Similarity NPC74995
0.7526 Intermediate Similarity NPC477783
0.7526 Intermediate Similarity NPC116726
0.7526 Intermediate Similarity NPC252433
0.7526 Intermediate Similarity NPC186363
0.7526 Intermediate Similarity NPC233345
0.7526 Intermediate Similarity NPC477574
0.7525 Intermediate Similarity NPC476767
0.7524 Intermediate Similarity NPC476765
0.75 Intermediate Similarity NPC251528
0.75 Intermediate Similarity NPC91695
0.75 Intermediate Similarity NPC254496
0.75 Intermediate Similarity NPC309503
0.75 Intermediate Similarity NPC70145
0.75 Intermediate Similarity NPC96597
0.75 Intermediate Similarity NPC125551
0.75 Intermediate Similarity NPC239547
0.75 Intermediate Similarity NPC157441
0.75 Intermediate Similarity NPC91197
0.75 Intermediate Similarity NPC285513
0.75 Intermediate Similarity NPC155319
0.75 Intermediate Similarity NPC5509
0.75 Intermediate Similarity NPC470819
0.75 Intermediate Similarity NPC127609
0.7476 Intermediate Similarity NPC291154
0.7476 Intermediate Similarity NPC7613
0.7476 Intermediate Similarity NPC134270
0.7476 Intermediate Similarity NPC475889
0.7476 Intermediate Similarity NPC478057
0.7476 Intermediate Similarity NPC7644
0.7476 Intermediate Similarity NPC127933
0.7476 Intermediate Similarity NPC476848
0.7475 Intermediate Similarity NPC183012
0.7475 Intermediate Similarity NPC476245
0.7475 Intermediate Similarity NPC108141
0.7475 Intermediate Similarity NPC271195
0.7474 Intermediate Similarity NPC298904
0.7473 Intermediate Similarity NPC172013
0.7473 Intermediate Similarity NPC206062
0.7453 Intermediate Similarity NPC476759
0.7451 Intermediate Similarity NPC280991
0.7451 Intermediate Similarity NPC63249
0.7449 Intermediate Similarity NPC67398
0.7449 Intermediate Similarity NPC474792
0.7449 Intermediate Similarity NPC91654
0.7447 Intermediate Similarity NPC119001
0.7447 Intermediate Similarity NPC300985
0.7431 Intermediate Similarity NPC475163
0.7429 Intermediate Similarity NPC293512
0.7429 Intermediate Similarity NPC475570
0.7426 Intermediate Similarity NPC316598
0.7426 Intermediate Similarity NPC216478
0.7426 Intermediate Similarity NPC70733
0.7426 Intermediate Similarity NPC56071
0.7426 Intermediate Similarity NPC198422
0.7426 Intermediate Similarity NPC40182
0.7423 Intermediate Similarity NPC470817
0.7423 Intermediate Similarity NPC76286
0.7419 Intermediate Similarity NPC105173
0.7419 Intermediate Similarity NPC470948
0.7416 Intermediate Similarity NPC263582
0.7404 Intermediate Similarity NPC470321
0.7404 Intermediate Similarity NPC473207
0.7404 Intermediate Similarity NPC118911
0.7404 Intermediate Similarity NPC81567
0.7404 Intermediate Similarity NPC201880
0.7404 Intermediate Similarity NPC264867
0.74 Intermediate Similarity NPC134072
0.74 Intermediate Similarity NPC29952
0.74 Intermediate Similarity NPC234993
0.74 Intermediate Similarity NPC160056
0.74 Intermediate Similarity NPC73858
0.74 Intermediate Similarity NPC94337
0.7396 Intermediate Similarity NPC215831
0.7396 Intermediate Similarity NPC477128
0.7391 Intermediate Similarity NPC14203
0.7391 Intermediate Similarity NPC229584
0.7391 Intermediate Similarity NPC48673
0.7391 Intermediate Similarity NPC20096
0.7391 Intermediate Similarity NPC226068
0.7387 Intermediate Similarity NPC475913
0.7383 Intermediate Similarity NPC476766
0.7383 Intermediate Similarity NPC42776
0.7383 Intermediate Similarity NPC235014
0.7383 Intermediate Similarity NPC119550
0.7379 Intermediate Similarity NPC476081
0.7379 Intermediate Similarity NPC273005
0.7379 Intermediate Similarity NPC31058
0.7379 Intermediate Similarity NPC469606
0.7379 Intermediate Similarity NPC134077
0.7379 Intermediate Similarity NPC58329
0.7374 Intermediate Similarity NPC474555
0.7374 Intermediate Similarity NPC474554
0.7374 Intermediate Similarity NPC91010
0.7374 Intermediate Similarity NPC196227
0.7374 Intermediate Similarity NPC189513
0.7368 Intermediate Similarity NPC472974
0.7368 Intermediate Similarity NPC6979
0.7368 Intermediate Similarity NPC325594
0.7368 Intermediate Similarity NPC73038
0.7368 Intermediate Similarity NPC322159
0.7368 Intermediate Similarity NPC470415
0.7368 Intermediate Similarity NPC41129
0.7368 Intermediate Similarity NPC250981
0.7363 Intermediate Similarity NPC152061
0.7363 Intermediate Similarity NPC17550
0.7363 Intermediate Similarity NPC474113
0.7358 Intermediate Similarity NPC177524
0.7358 Intermediate Similarity NPC472825
0.7358 Intermediate Similarity NPC473483
0.7358 Intermediate Similarity NPC325054
0.7358 Intermediate Similarity NPC392
0.7358 Intermediate Similarity NPC272576
0.7358 Intermediate Similarity NPC219900
0.7353 Intermediate Similarity NPC472972
0.7353 Intermediate Similarity NPC472644
0.7353 Intermediate Similarity NPC20113
0.7353 Intermediate Similarity NPC161527
0.7353 Intermediate Similarity NPC477971
0.7353 Intermediate Similarity NPC477968
0.7353 Intermediate Similarity NPC228251
0.7353 Intermediate Similarity NPC477972
0.7353 Intermediate Similarity NPC219285
0.7353 Intermediate Similarity NPC54705
0.7353 Intermediate Similarity NPC477720
0.7347 Intermediate Similarity NPC49420
0.7347 Intermediate Similarity NPC476417
0.7345 Intermediate Similarity NPC470418
0.734 Intermediate Similarity NPC476412
0.7333 Intermediate Similarity NPC197659
0.7333 Intermediate Similarity NPC34110
0.7333 Intermediate Similarity NPC469607
0.7327 Intermediate Similarity NPC474977
0.7327 Intermediate Similarity NPC278506

  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 NPC324157 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
0.7358 Intermediate Similarity NPD6686 Approved
0.7263 Intermediate Similarity NPD1694 Approved
0.7188 Intermediate Similarity NPD3618 Phase 1
0.7103 Intermediate Similarity NPD6412 Phase 2
0.7087 Intermediate Similarity NPD7638 Approved
0.7019 Intermediate Similarity NPD7640 Approved
0.7019 Intermediate Similarity NPD7639 Approved
0.6972 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6947 Remote Similarity NPD3667 Approved
0.6939 Remote Similarity NPD3573 Approved
0.6881 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6863 Remote Similarity NPD7748 Approved
0.6842 Remote Similarity NPD7115 Discovery
0.6837 Remote Similarity NPD4623 Approved
0.6837 Remote Similarity NPD4519 Discontinued
0.6832 Remote Similarity NPD6079 Approved
0.6832 Remote Similarity NPD6411 Approved
0.6832 Remote Similarity NPD7515 Phase 2
0.6827 Remote Similarity NPD7902 Approved
0.6807 Remote Similarity NPD7507 Approved
0.6804 Remote Similarity NPD3666 Approved
0.6804 Remote Similarity NPD4786 Approved
0.6804 Remote Similarity NPD3665 Phase 1
0.6804 Remote Similarity NPD3133 Approved
0.68 Remote Similarity NPD5328 Approved
0.6771 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6765 Remote Similarity NPD5779 Approved
0.6765 Remote Similarity NPD4202 Approved
0.6765 Remote Similarity NPD5778 Approved
0.6765 Remote Similarity NPD6399 Phase 3
0.6695 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD6083 Phase 2
0.6667 Remote Similarity NPD6084 Phase 2
0.6667 Remote Similarity NPD5279 Phase 3
0.6667 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7319 Approved
0.6639 Remote Similarity NPD8328 Phase 3
0.6637 Remote Similarity NPD6882 Approved
0.6636 Remote Similarity NPD5697 Approved
0.6635 Remote Similarity NPD4629 Approved
0.6635 Remote Similarity NPD5210 Approved
0.6635 Remote Similarity NPD5695 Phase 3
0.6634 Remote Similarity NPD4753 Phase 2
0.6634 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6634 Remote Similarity NPD6101 Approved
0.661 Remote Similarity NPD7503 Approved
0.661 Remote Similarity NPD8513 Phase 3
0.661 Remote Similarity NPD8516 Approved
0.661 Remote Similarity NPD8515 Approved
0.661 Remote Similarity NPD8517 Approved
0.6607 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6604 Remote Similarity NPD5696 Approved
0.6604 Remote Similarity NPD4225 Approved
0.6598 Remote Similarity NPD4223 Phase 3
0.6598 Remote Similarity NPD4221 Approved
0.6579 Remote Similarity NPD8133 Approved
0.6577 Remote Similarity NPD6011 Approved
0.6577 Remote Similarity NPD6899 Approved
0.6577 Remote Similarity NPD6881 Approved
0.6574 Remote Similarity NPD5211 Phase 2
0.6571 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6571 Remote Similarity NPD5222 Approved
0.6571 Remote Similarity NPD4697 Phase 3
0.6571 Remote Similarity NPD5221 Approved
0.6562 Remote Similarity NPD4695 Discontinued
0.6559 Remote Similarity NPD8039 Approved
0.6552 Remote Similarity NPD6009 Approved
0.6549 Remote Similarity NPD6649 Approved
0.6549 Remote Similarity NPD6650 Approved
0.6545 Remote Similarity NPD5739 Approved
0.6545 Remote Similarity NPD6402 Approved
0.6545 Remote Similarity NPD7128 Approved
0.6545 Remote Similarity NPD6675 Approved
0.6542 Remote Similarity NPD4696 Approved
0.6542 Remote Similarity NPD5285 Approved
0.6542 Remote Similarity NPD5286 Approved
0.6538 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7900 Approved
0.6525 Remote Similarity NPD6054 Approved
0.6518 Remote Similarity NPD6013 Approved
0.6518 Remote Similarity NPD6012 Approved
0.6518 Remote Similarity NPD6373 Approved
0.6518 Remote Similarity NPD6014 Approved
0.6518 Remote Similarity NPD6372 Approved
0.6509 Remote Similarity NPD5173 Approved
0.6509 Remote Similarity NPD4755 Approved
0.6505 Remote Similarity NPD5284 Approved
0.6505 Remote Similarity NPD5693 Phase 1
0.6505 Remote Similarity NPD5281 Approved
0.65 Remote Similarity NPD7334 Approved
0.65 Remote Similarity NPD7521 Approved
0.65 Remote Similarity NPD6409 Approved
0.65 Remote Similarity NPD6684 Approved
0.65 Remote Similarity NPD5690 Phase 2
0.65 Remote Similarity NPD5330 Approved
0.65 Remote Similarity NPD7146 Approved
0.6496 Remote Similarity NPD7328 Approved
0.6496 Remote Similarity NPD7327 Approved
0.6486 Remote Similarity NPD5701 Approved
0.6481 Remote Similarity NPD5223 Approved
0.6476 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6016 Approved
0.6471 Remote Similarity NPD6015 Approved
0.6465 Remote Similarity NPD4197 Approved
0.646 Remote Similarity NPD7290 Approved
0.646 Remote Similarity NPD7102 Approved
0.646 Remote Similarity NPD6883 Approved
0.6455 Remote Similarity NPD5141 Approved
0.6441 Remote Similarity NPD7516 Approved
0.6435 Remote Similarity NPD4632 Approved
0.6429 Remote Similarity NPD7320 Approved
0.6423 Remote Similarity NPD7736 Approved
0.6422 Remote Similarity NPD5226 Approved
0.6422 Remote Similarity NPD7632 Discontinued
0.6422 Remote Similarity NPD5224 Approved
0.6422 Remote Similarity NPD5225 Approved
0.6422 Remote Similarity NPD4633 Approved
0.6417 Remote Similarity NPD5988 Approved
0.641 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6408 Remote Similarity NPD5785 Approved
0.6408 Remote Similarity NPD5207 Approved
0.6404 Remote Similarity NPD6869 Approved
0.6404 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6404 Remote Similarity NPD8130 Phase 1
0.6404 Remote Similarity NPD6847 Approved
0.6404 Remote Similarity NPD6617 Approved
0.64 Remote Similarity NPD5329 Approved
0.6396 Remote Similarity NPD6008 Approved
0.6389 Remote Similarity NPD4700 Approved
0.6387 Remote Similarity NPD6059 Approved
0.6387 Remote Similarity NPD8294 Approved
0.6387 Remote Similarity NPD8377 Approved
0.6381 Remote Similarity NPD5282 Discontinued
0.6381 Remote Similarity NPD6001 Approved
0.6373 Remote Similarity NPD6672 Approved
0.6373 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6373 Remote Similarity NPD5737 Approved
0.6373 Remote Similarity NPD6903 Approved
0.6364 Remote Similarity NPD5175 Approved
0.6364 Remote Similarity NPD6067 Discontinued
0.6364 Remote Similarity NPD5174 Approved
0.6354 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6348 Remote Similarity NPD8297 Approved
0.6341 Remote Similarity NPD8293 Discontinued
0.6339 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6337 Remote Similarity NPD5205 Approved
0.6337 Remote Similarity NPD4688 Approved
0.6337 Remote Similarity NPD4138 Approved
0.6337 Remote Similarity NPD4694 Approved
0.6337 Remote Similarity NPD6098 Approved
0.6337 Remote Similarity NPD5280 Approved
0.6337 Remote Similarity NPD4690 Approved
0.6337 Remote Similarity NPD4689 Approved
0.6337 Remote Similarity NPD4693 Phase 3
0.6333 Remote Similarity NPD8296 Approved
0.6333 Remote Similarity NPD8378 Approved
0.6333 Remote Similarity NPD8033 Approved
0.6333 Remote Similarity NPD8380 Approved
0.6333 Remote Similarity NPD8335 Approved
0.6333 Remote Similarity NPD8379 Approved
0.6321 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4634 Approved
0.6311 Remote Similarity NPD7492 Approved
0.63 Remote Similarity NPD6400 Clinical (unspecified phase)
0.63 Remote Similarity NPD3668 Phase 3
0.6296 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7645 Phase 2
0.6261 Remote Similarity NPD6401 Clinical (unspecified phase)
0.626 Remote Similarity NPD6616 Approved
0.625 Remote Similarity NPD6319 Approved
0.625 Remote Similarity NPD46 Approved
0.625 Remote Similarity NPD6698 Approved
0.6238 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6216 Remote Similarity NPD4754 Approved
0.6214 Remote Similarity NPD5208 Approved
0.621 Remote Similarity NPD7078 Approved
0.6207 Remote Similarity NPD6053 Discontinued
0.62 Remote Similarity NPD4788 Approved
0.6198 Remote Similarity NPD5983 Phase 2
0.6198 Remote Similarity NPD6921 Approved
0.619 Remote Similarity NPD8034 Phase 2
0.619 Remote Similarity NPD8035 Phase 2
0.619 Remote Similarity NPD5694 Approved
0.619 Remote Similarity NPD7637 Suspended
0.6186 Remote Similarity NPD3617 Approved
0.6162 Remote Similarity NPD4692 Approved
0.6162 Remote Similarity NPD4139 Approved
0.6162 Remote Similarity NPD1779 Approved
0.6162 Remote Similarity NPD1780 Approved
0.6162 Remote Similarity NPD5369 Approved
0.6154 Remote Similarity NPD6904 Approved
0.6154 Remote Similarity NPD6673 Approved
0.6154 Remote Similarity NPD6051 Approved
0.6154 Remote Similarity NPD6080 Approved
0.614 Remote Similarity NPD4729 Approved
0.614 Remote Similarity NPD4730 Approved
0.6134 Remote Similarity NPD6317 Approved
0.6122 Remote Similarity NPD4195 Approved
0.6117 Remote Similarity NPD4751 Clinical (unspecified phase)

  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