Structure

Physi-Chem Properties

Molecular Weight:  232.15
Volume:  246.078
LogP:  3.546
LogD:  3.182
LogS:  -5.326
# Rotatable Bonds:  0
TPSA:  29.6
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.475
Synthetic Accessibility Score:  5.308
Fsp3:  0.8
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  2
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.858
MDCK Permeability:  4.084005922777578e-05
Pgp-inhibitor:  0.006
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.009
20% Bioavailability (F20%):  0.001
30% Bioavailability (F30%):  0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.239
Plasma Protein Binding (PPB):  79.17977905273438%
Volume Distribution (VD):  1.251
Pgp-substrate:  26.824974060058594%

ADMET: Metabolism

CYP1A2-inhibitor:  0.112
CYP1A2-substrate:  0.729
CYP2C19-inhibitor:  0.653
CYP2C19-substrate:  0.899
CYP2C9-inhibitor:  0.453
CYP2C9-substrate:  0.118
CYP2D6-inhibitor:  0.023
CYP2D6-substrate:  0.643
CYP3A4-inhibitor:  0.326
CYP3A4-substrate:  0.365

ADMET: Excretion

Clearance (CL):  7.701
Half-life (T1/2):  0.222

ADMET: Toxicity

hERG Blockers:  0.026
Human Hepatotoxicity (H-HT):  0.538
Drug-inuced Liver Injury (DILI):  0.418
AMES Toxicity:  0.212
Rat Oral Acute Toxicity:  0.865
Maximum Recommended Daily Dose:  0.895
Skin Sensitization:  0.834
Carcinogencity:  0.488
Eye Corrosion:  0.562
Eye Irritation:  0.502
Respiratory Toxicity:  0.944

Download Data

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

  Natural Product: NPC473629

Natural Product ID:  NPC473629
Common Name*:   Desoxyhypnophilin
IUPAC Name:   n.a.
Synonyms:   Desoxyhypnophilin
Standard InCHIKey:  QGOYASWEWJQUBT-DTFMEENKSA-N
Standard InCHI:  InChI=1S/C15H20O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-10,12H,1,5-7H2,2-4H3/t9-,10-,12-,14+,15-/m1/s1
SMILES:  C=C1C(=O)[C@@H]2[C@]3([C@]1(C)[C@@H]1CC(C[C@@H]1C3)(C)C)O2
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL447608
PubChem CID:   190953
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
NPO24980 Lentinus crinitus Species Lentinaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO24980 Lentinus crinitus Species Lentinaceae 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
NPT1460 Cell Line L929 Mus musculus IC50 = 2.4 ug.mL-1 PMID[512891]
NPT314 Organism Bacillus cereus Bacillus cereus MIC = 1.0 ug.mL-1 PMID[512891]
NPT21 Organism Aspergillus niger Aspergillus niger MIC = 1.0 ug.mL-1 PMID[512891]
NPT185 Organism Aspergillus flavus Aspergillus flavus MIC = 1.0 ug.mL-1 PMID[512891]
NPT6422 Organism Amylomyces rouxii Amylomyces rouxii MIC = 1.0 ug.mL-1 PMID[512891]

☑ 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 NPC473629 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
0.8953 High Similarity NPC475488
0.8023 Intermediate Similarity NPC475796
0.7805 Intermediate Similarity NPC201263
0.75 Intermediate Similarity NPC226242
0.7474 Intermediate Similarity NPC477354
0.7356 Intermediate Similarity NPC6823
0.7349 Intermediate Similarity NPC92909
0.7349 Intermediate Similarity NPC107783
0.734 Intermediate Similarity NPC202824
0.734 Intermediate Similarity NPC477361
0.7326 Intermediate Similarity NPC474056
0.732 Intermediate Similarity NPC109556
0.7263 Intermediate Similarity NPC298919
0.7262 Intermediate Similarity NPC167049
0.7262 Intermediate Similarity NPC469691
0.7222 Intermediate Similarity NPC90446
0.7176 Intermediate Similarity NPC469678
0.7176 Intermediate Similarity NPC469669
0.7176 Intermediate Similarity NPC475771
0.7174 Intermediate Similarity NPC270270
0.7174 Intermediate Similarity NPC201658
0.7172 Intermediate Similarity NPC477356
0.7172 Intermediate Similarity NPC471767
0.7159 Intermediate Similarity NPC290508
0.7159 Intermediate Similarity NPC293418
0.7159 Intermediate Similarity NPC73052
0.7143 Intermediate Similarity NPC477355
0.7143 Intermediate Similarity NPC96621
0.71 Intermediate Similarity NPC250594
0.7083 Intermediate Similarity NPC473331
0.7065 Intermediate Similarity NPC238593
0.7059 Intermediate Similarity NPC474101
0.7053 Intermediate Similarity NPC191339
0.7053 Intermediate Similarity NPC286341
0.7053 Intermediate Similarity NPC474699
0.7045 Intermediate Similarity NPC80999
0.7045 Intermediate Similarity NPC622
0.7045 Intermediate Similarity NPC276647
0.7041 Intermediate Similarity NPC87090
0.7021 Intermediate Similarity NPC97032
0.7021 Intermediate Similarity NPC41217
0.7 Intermediate Similarity NPC304738
0.7 Intermediate Similarity NPC195192
0.6979 Remote Similarity NPC60386
0.6979 Remote Similarity NPC473263
0.6979 Remote Similarity NPC200237
0.6979 Remote Similarity NPC125180
0.6979 Remote Similarity NPC473234
0.6979 Remote Similarity NPC308656
0.6979 Remote Similarity NPC473273
0.6979 Remote Similarity NPC153590
0.6947 Remote Similarity NPC2946
0.6931 Remote Similarity NPC118405
0.6931 Remote Similarity NPC25639
0.6923 Remote Similarity NPC54468
0.6923 Remote Similarity NPC9013
0.6923 Remote Similarity NPC245665
0.6915 Remote Similarity NPC315911
0.6889 Remote Similarity NPC286229
0.6887 Remote Similarity NPC475495
0.6854 Remote Similarity NPC469608
0.6852 Remote Similarity NPC300051
0.6848 Remote Similarity NPC32565
0.6848 Remote Similarity NPC120726
0.6842 Remote Similarity NPC170775
0.6842 Remote Similarity NPC472872
0.6842 Remote Similarity NPC168679
0.6842 Remote Similarity NPC12872
0.6837 Remote Similarity NPC163228
0.6822 Remote Similarity NPC475277
0.6822 Remote Similarity NPC473522
0.6822 Remote Similarity NPC477093
0.6818 Remote Similarity NPC276769
0.6818 Remote Similarity NPC208223
0.6818 Remote Similarity NPC475932
0.68 Remote Similarity NPC470188
0.6786 Remote Similarity NPC477448
0.6786 Remote Similarity NPC477449
0.6786 Remote Similarity NPC5714
0.6778 Remote Similarity NPC258965
0.6778 Remote Similarity NPC156658
0.6774 Remote Similarity NPC284534
0.6774 Remote Similarity NPC204105
0.6774 Remote Similarity NPC300082
0.6771 Remote Similarity NPC306168
0.6771 Remote Similarity NPC49946
0.6771 Remote Similarity NPC477711
0.6768 Remote Similarity NPC91771
0.6768 Remote Similarity NPC472674
0.6768 Remote Similarity NPC121036
0.6768 Remote Similarity NPC142529
0.6765 Remote Similarity NPC105725
0.6739 Remote Similarity NPC108045
0.6739 Remote Similarity NPC62214
0.6739 Remote Similarity NPC475622
0.6739 Remote Similarity NPC215294
0.6737 Remote Similarity NPC53158
0.6737 Remote Similarity NPC477710
0.6737 Remote Similarity NPC224652
0.6731 Remote Similarity NPC44004
0.6702 Remote Similarity NPC469626
0.6702 Remote Similarity NPC56593
0.6702 Remote Similarity NPC475491
0.6701 Remote Similarity NPC290651
0.6701 Remote Similarity NPC472953
0.6701 Remote Similarity NPC155215
0.6701 Remote Similarity NPC20713
0.67 Remote Similarity NPC213947
0.67 Remote Similarity NPC108475
0.67 Remote Similarity NPC311904
0.67 Remote Similarity NPC170143
0.6698 Remote Similarity NPC475941
0.6698 Remote Similarity NPC474901
0.6667 Remote Similarity NPC474053
0.6667 Remote Similarity NPC143979
0.6667 Remote Similarity NPC469643
0.6667 Remote Similarity NPC320537
0.6667 Remote Similarity NPC304624
0.6667 Remote Similarity NPC471740
0.6667 Remote Similarity NPC469641
0.6635 Remote Similarity NPC310586
0.6635 Remote Similarity NPC137657
0.6635 Remote Similarity NPC13385
0.6633 Remote Similarity NPC37816
0.6633 Remote Similarity NPC475700
0.6633 Remote Similarity NPC258216
0.6632 Remote Similarity NPC471739
0.6632 Remote Similarity NPC24728
0.6628 Remote Similarity NPC40327
0.6604 Remote Similarity NPC211224
0.6602 Remote Similarity NPC15396
0.6602 Remote Similarity NPC308351
0.6602 Remote Similarity NPC271266
0.6602 Remote Similarity NPC49393
0.6596 Remote Similarity NPC33570
0.6596 Remote Similarity NPC36350
0.6596 Remote Similarity NPC21471
0.6596 Remote Similarity NPC102292
0.6593 Remote Similarity NPC164218
0.6593 Remote Similarity NPC304795
0.6591 Remote Similarity NPC77501
0.6591 Remote Similarity NPC251435
0.6591 Remote Similarity NPC474419
0.6577 Remote Similarity NPC475305
0.6574 Remote Similarity NPC470281
0.6571 Remote Similarity NPC314244
0.6571 Remote Similarity NPC265127
0.6566 Remote Similarity NPC90453
0.6562 Remote Similarity NPC475902
0.6562 Remote Similarity NPC79549
0.6562 Remote Similarity NPC471941
0.6562 Remote Similarity NPC471149
0.6562 Remote Similarity NPC178875
0.6559 Remote Similarity NPC474748
0.6556 Remote Similarity NPC207186
0.6538 Remote Similarity NPC168575
0.6538 Remote Similarity NPC470310
0.6531 Remote Similarity NPC221282
0.6526 Remote Similarity NPC236692
0.6526 Remote Similarity NPC469676
0.6526 Remote Similarity NPC470346
0.6526 Remote Similarity NPC309757
0.6526 Remote Similarity NPC304558
0.6518 Remote Similarity NPC475401
0.6514 Remote Similarity NPC475970
0.6509 Remote Similarity NPC470192
0.6505 Remote Similarity NPC475867
0.6505 Remote Similarity NPC171759
0.6505 Remote Similarity NPC270155
0.6505 Remote Similarity NPC477950
0.65 Remote Similarity NPC476053
0.65 Remote Similarity NPC474490
0.65 Remote Similarity NPC280877
0.6495 Remote Similarity NPC215556
0.6495 Remote Similarity NPC232747
0.6495 Remote Similarity NPC155935
0.6495 Remote Similarity NPC283409
0.6495 Remote Similarity NPC11611
0.6495 Remote Similarity NPC4986
0.6489 Remote Similarity NPC156485
0.6489 Remote Similarity NPC238197
0.6489 Remote Similarity NPC60951
0.6484 Remote Similarity NPC182550
0.6476 Remote Similarity NPC469629
0.6476 Remote Similarity NPC294259
0.6471 Remote Similarity NPC54843
0.6465 Remote Similarity NPC109414
0.646 Remote Similarity NPC477092
0.6458 Remote Similarity NPC197333
0.6458 Remote Similarity NPC165895
0.6458 Remote Similarity NPC472484
0.6458 Remote Similarity NPC118601
0.6458 Remote Similarity NPC472481
0.6458 Remote Similarity NPC472482
0.6452 Remote Similarity NPC246076
0.6449 Remote Similarity NPC470269
0.6449 Remote Similarity NPC117604
0.6444 Remote Similarity NPC15975
0.6444 Remote Similarity NPC195785
0.6444 Remote Similarity NPC74685

  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 NPC473629 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
0.6495 Remote Similarity NPD1695 Approved
0.6415 Remote Similarity NPD6008 Approved
0.64 Remote Similarity NPD5282 Discontinued
0.6392 Remote Similarity NPD6903 Approved
0.6383 Remote Similarity NPD4788 Approved
0.6354 Remote Similarity NPD6098 Approved
0.6344 Remote Similarity NPD5369 Approved
0.6337 Remote Similarity NPD5695 Phase 3
0.6327 Remote Similarity NPD6080 Approved
0.6327 Remote Similarity NPD6673 Approved
0.6327 Remote Similarity NPD6904 Approved
0.6311 Remote Similarity NPD5696 Approved
0.6296 Remote Similarity NPD7320 Approved
0.6263 Remote Similarity NPD5692 Phase 3
0.6263 Remote Similarity NPD5785 Approved
0.6224 Remote Similarity NPD5737 Approved
0.6224 Remote Similarity NPD6672 Approved
0.6214 Remote Similarity NPD6083 Phase 2
0.6214 Remote Similarity NPD6084 Phase 2
0.6204 Remote Similarity NPD5697 Approved
0.62 Remote Similarity NPD5693 Phase 1
0.62 Remote Similarity NPD6050 Approved
0.62 Remote Similarity NPD5694 Approved
0.6186 Remote Similarity NPD7334 Approved
0.6186 Remote Similarity NPD7146 Approved
0.6186 Remote Similarity NPD5690 Phase 2
0.6186 Remote Similarity NPD6409 Approved
0.6186 Remote Similarity NPD5330 Approved
0.6186 Remote Similarity NPD6684 Approved
0.6186 Remote Similarity NPD7521 Approved
0.6176 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4629 Approved
0.6176 Remote Similarity NPD5210 Approved
0.6176 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6162 Remote Similarity NPD4753 Phase 2
0.6147 Remote Similarity NPD6899 Approved
0.6147 Remote Similarity NPD6881 Approved
0.6147 Remote Similarity NPD6011 Approved
0.6146 Remote Similarity NPD4197 Approved
0.6126 Remote Similarity NPD6649 Approved
0.6126 Remote Similarity NPD6650 Approved
0.6111 Remote Similarity NPD7128 Approved
0.6111 Remote Similarity NPD6675 Approved
0.6111 Remote Similarity NPD6402 Approved
0.6111 Remote Similarity NPD5739 Approved
0.61 Remote Similarity NPD5207 Approved
0.6095 Remote Similarity NPD5285 Approved
0.6095 Remote Similarity NPD4696 Approved
0.6095 Remote Similarity NPD5286 Approved
0.6091 Remote Similarity NPD6373 Approved
0.6091 Remote Similarity NPD6012 Approved
0.6091 Remote Similarity NPD6372 Approved
0.6091 Remote Similarity NPD6014 Approved
0.6091 Remote Similarity NPD6013 Approved
0.6082 Remote Similarity NPD5363 Approved
0.6082 Remote Similarity NPD5329 Approved
0.6078 Remote Similarity NPD6001 Approved
0.6061 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5959 Approved
0.6058 Remote Similarity NPD4755 Approved
0.6055 Remote Similarity NPD5701 Approved
0.6038 Remote Similarity NPD1700 Approved
0.6038 Remote Similarity NPD5223 Approved
0.6036 Remote Similarity NPD7102 Approved
0.6036 Remote Similarity NPD6883 Approved
0.6036 Remote Similarity NPD7290 Approved
0.602 Remote Similarity NPD5786 Approved
0.602 Remote Similarity NPD4694 Approved
0.602 Remote Similarity NPD3574 Clinical (unspecified phase)
0.602 Remote Similarity NPD5279 Phase 3
0.602 Remote Similarity NPD5280 Approved
0.6019 Remote Similarity NPD5654 Approved
0.5983 Remote Similarity NPD6054 Approved
0.5982 Remote Similarity NPD8130 Phase 1
0.5982 Remote Similarity NPD6847 Approved
0.5982 Remote Similarity NPD6869 Approved
0.5982 Remote Similarity NPD6617 Approved
0.5981 Remote Similarity NPD5211 Phase 2
0.5981 Remote Similarity NPD4633 Approved
0.5981 Remote Similarity NPD5224 Approved
0.5981 Remote Similarity NPD5225 Approved
0.5981 Remote Similarity NPD5226 Approved
0.5979 Remote Similarity NPD3133 Approved
0.5979 Remote Similarity NPD3666 Approved
0.5979 Remote Similarity NPD3665 Phase 1
0.595 Remote Similarity NPD7078 Approved
0.5943 Remote Similarity NPD4700 Approved
0.5938 Remote Similarity NPD4270 Approved
0.5938 Remote Similarity NPD4221 Approved
0.5938 Remote Similarity NPD4223 Phase 3
0.5938 Remote Similarity NPD4269 Approved
0.5932 Remote Similarity NPD6016 Approved
0.5932 Remote Similarity NPD6015 Approved
0.5929 Remote Similarity NPD8297 Approved
0.5929 Remote Similarity NPD6882 Approved
0.5926 Remote Similarity NPD5174 Approved
0.5926 Remote Similarity NPD5175 Approved
0.5918 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5918 Remote Similarity NPD1694 Approved
0.5909 Remote Similarity NPD7899 Clinical (unspecified phase)
0.59 Remote Similarity NPD5208 Approved
0.5893 Remote Similarity NPD4634 Approved
0.5893 Remote Similarity NPD6371 Approved
0.5882 Remote Similarity NPD6370 Approved
0.5882 Remote Similarity NPD5988 Approved
0.5876 Remote Similarity NPD5362 Discontinued
0.5872 Remote Similarity NPD5141 Approved
0.5847 Remote Similarity NPD6319 Approved
0.5847 Remote Similarity NPD6059 Approved
0.5841 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5833 Remote Similarity NPD4790 Discontinued
0.5825 Remote Similarity NPD6399 Phase 3
0.5825 Remote Similarity NPD5133 Approved
0.5825 Remote Similarity NPD4202 Approved
0.5816 Remote Similarity NPD4786 Approved
0.581 Remote Similarity NPD5220 Clinical (unspecified phase)
0.581 Remote Similarity NPD4697 Phase 3
0.581 Remote Similarity NPD5221 Approved
0.581 Remote Similarity NPD5222 Approved
0.5785 Remote Similarity NPD7492 Approved
0.578 Remote Similarity NPD4754 Approved
0.5776 Remote Similarity NPD6274 Approved
0.5773 Remote Similarity NPD3667 Approved
0.5773 Remote Similarity NPD5209 Approved
0.5773 Remote Similarity NPD6435 Approved
0.5773 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6614 Approved
0.5755 Remote Similarity NPD5173 Approved
0.5743 Remote Similarity NPD4518 Approved
0.5738 Remote Similarity NPD6616 Approved
0.5729 Remote Similarity NPD4252 Approved
0.5728 Remote Similarity NPD6079 Approved
0.5727 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5727 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6317 Approved
0.5726 Remote Similarity NPD7115 Discovery
0.5714 Remote Similarity NPD5777 Approved
0.5714 Remote Similarity NPD4729 Approved
0.5714 Remote Similarity NPD5128 Approved
0.5714 Remote Similarity NPD4730 Approved
0.57 Remote Similarity NPD4690 Approved
0.57 Remote Similarity NPD3618 Phase 1
0.57 Remote Similarity NPD4689 Approved
0.57 Remote Similarity NPD4693 Phase 3
0.57 Remote Similarity NPD4138 Approved
0.57 Remote Similarity NPD5205 Approved
0.57 Remote Similarity NPD4688 Approved
0.5699 Remote Similarity NPD3702 Approved
0.5686 Remote Similarity NPD5328 Approved
0.5684 Remote Similarity NPD3617 Approved
0.5678 Remote Similarity NPD6335 Approved
0.5678 Remote Similarity NPD6313 Approved
0.5678 Remote Similarity NPD6314 Approved
0.5676 Remote Similarity NPD4767 Approved
0.5676 Remote Similarity NPD4768 Approved
0.567 Remote Similarity NPD4139 Approved
0.567 Remote Similarity NPD4692 Approved
0.5667 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5657 Remote Similarity NPD3668 Phase 3
0.5645 Remote Similarity NPD7736 Approved
0.563 Remote Similarity NPD7101 Approved
0.563 Remote Similarity NPD7100 Approved
0.5614 Remote Similarity NPD5169 Approved
0.5614 Remote Similarity NPD5247 Approved
0.5614 Remote Similarity NPD5135 Approved
0.5614 Remote Similarity NPD5249 Phase 3
0.5614 Remote Similarity NPD5251 Approved
0.5614 Remote Similarity NPD5248 Approved
0.5614 Remote Similarity NPD5250 Approved
0.5614 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5603 Remote Similarity NPD4632 Approved
0.56 Remote Similarity NPD1696 Phase 3
0.56 Remote Similarity NPD6082 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