Structure

Physi-Chem Properties

Molecular Weight:  414.36
Volume:  460.913
LogP:  4.88
LogD:  3.365
LogS:  -4.548
# Rotatable Bonds:  3
TPSA:  35.5
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.657
Synthetic Accessibility Score:  6.093
Fsp3:  0.926
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.573
MDCK Permeability:  4.153159807174234e-06
Pgp-inhibitor:  0.089
Pgp-substrate:  0.43
Human Intestinal Absorption (HIA):  0.03
20% Bioavailability (F20%):  0.008
30% Bioavailability (F30%):  0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.901
Plasma Protein Binding (PPB):  51.66392517089844%
Volume Distribution (VD):  2.677
Pgp-substrate:  58.51657485961914%

ADMET: Metabolism

CYP1A2-inhibitor:  0.013
CYP1A2-substrate:  0.623
CYP2C19-inhibitor:  0.034
CYP2C19-substrate:  0.955
CYP2C9-inhibitor:  0.045
CYP2C9-substrate:  0.08
CYP2D6-inhibitor:  0.413
CYP2D6-substrate:  0.893
CYP3A4-inhibitor:  0.907
CYP3A4-substrate:  0.849

ADMET: Excretion

Clearance (CL):  11.788
Half-life (T1/2):  0.059

ADMET: Toxicity

hERG Blockers:  0.028
Human Hepatotoxicity (H-HT):  0.435
Drug-inuced Liver Injury (DILI):  0.018
AMES Toxicity:  0.001
Rat Oral Acute Toxicity:  0.49
Maximum Recommended Daily Dose:  0.935
Skin Sensitization:  0.604
Carcinogencity:  0.438
Eye Corrosion:  0.007
Eye Irritation:  0.01
Respiratory Toxicity:  0.96

Download Data

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

  Natural Product: NPC135799

Natural Product ID:  NPC135799
Common Name*:   Buxasamarine
IUPAC Name:   n.a.
Synonyms:   Buxasamarine
Standard InCHIKey:  RFIGBNKPBPAHJJ-ZUDQDPCPSA-N
Standard InCHI:  InChI=1S/C27H46N2O/c1-17(28-6)22-18(30)15-25(5)20-10-9-19-23(2,3)21(29(7)8)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h11-12,17-22,28,30H,9-10,13-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1
SMILES:  C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](C=C[C@]54C[C@@]35CC[C@]12C)N(C)C)O)NC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL463413
PubChem CID:   10047438
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001553] Triterpenoids

*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
NPO6372 Buxus longifolia Species Buxaceae Eukaryota n.a. n.a. n.a. PMID[20954721]
NPO6372 Buxus longifolia Species Buxaceae Eukaryota n.a. n.a. n.a. PMID[9358638]
NPO6372 Buxus longifolia Species Buxaceae 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
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi IZ = 6.0 nm PMID[509465]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 7.0 nm PMID[509465]
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi IZ = 8.0 nm PMID[509465]
NPT2909 Organism Shigella flexneri Shigella flexneri IZ = 7.0 nm PMID[509465]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 9.0 nm PMID[509465]
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi MIC = 100.0 ug PMID[509465]
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi MIC = 150.0 ug PMID[509465]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 50.0 ug PMID[509465]

☑ 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 NPC135799 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
0.8687 High Similarity NPC118275
0.8515 High Similarity NPC241879
0.8416 Intermediate Similarity NPC176012
0.8384 Intermediate Similarity NPC474164
0.819 Intermediate Similarity NPC159367
0.8182 Intermediate Similarity NPC272732
0.8182 Intermediate Similarity NPC311164
0.8144 Intermediate Similarity NPC84171
0.8021 Intermediate Similarity NPC21035
0.7921 Intermediate Similarity NPC476903
0.7812 Intermediate Similarity NPC75810
0.7778 Intermediate Similarity NPC253645
0.7778 Intermediate Similarity NPC95920
0.7778 Intermediate Similarity NPC85001
0.7778 Intermediate Similarity NPC147835
0.7757 Intermediate Similarity NPC476756
0.7757 Intermediate Similarity NPC244982
0.7714 Intermediate Similarity NPC50815
0.767 Intermediate Similarity NPC140300
0.7642 Intermediate Similarity NPC98765
0.7596 Intermediate Similarity NPC91604
0.7547 Intermediate Similarity NPC471083
0.7547 Intermediate Similarity NPC247060
0.7407 Intermediate Similarity NPC212874
0.7383 Intermediate Similarity NPC476755
0.7321 Intermediate Similarity NPC79238
0.7282 Intermediate Similarity NPC93027
0.7273 Intermediate Similarity NPC25340
0.7238 Intermediate Similarity NPC289140
0.7232 Intermediate Similarity NPC472313
0.7217 Intermediate Similarity NPC304646
0.7217 Intermediate Similarity NPC28280
0.7212 Intermediate Similarity NPC280710
0.7212 Intermediate Similarity NPC243985
0.7182 Intermediate Similarity NPC233256
0.7182 Intermediate Similarity NPC55462
0.7182 Intermediate Similarity NPC195841
0.7158 Intermediate Similarity NPC34019
0.7117 Intermediate Similarity NPC46981
0.7105 Intermediate Similarity NPC474452
0.7083 Intermediate Similarity NPC477522
0.7083 Intermediate Similarity NPC477514
0.7053 Intermediate Similarity NPC129165
0.7053 Intermediate Similarity NPC113733
0.7053 Intermediate Similarity NPC134330
0.7041 Intermediate Similarity NPC152039
0.7041 Intermediate Similarity NPC118329
0.7041 Intermediate Similarity NPC474122
0.7034 Intermediate Similarity NPC35037
0.7025 Intermediate Similarity NPC296686
0.7018 Intermediate Similarity NPC474459
0.701 Intermediate Similarity NPC211322
0.701 Intermediate Similarity NPC1319
0.7009 Intermediate Similarity NPC240650
0.7 Intermediate Similarity NPC474583
0.697 Remote Similarity NPC472312
0.6957 Remote Similarity NPC56796
0.6949 Remote Similarity NPC474006
0.6947 Remote Similarity NPC257347
0.6947 Remote Similarity NPC134847
0.6947 Remote Similarity NPC22105
0.6947 Remote Similarity NPC304309
0.6947 Remote Similarity NPC28657
0.6947 Remote Similarity NPC162742
0.6947 Remote Similarity NPC136188
0.6947 Remote Similarity NPC285893
0.6947 Remote Similarity NPC288035
0.6947 Remote Similarity NPC471723
0.6947 Remote Similarity NPC141071
0.6947 Remote Similarity NPC230301
0.6939 Remote Similarity NPC12035
0.6939 Remote Similarity NPC26117
0.6907 Remote Similarity NPC18603
0.6907 Remote Similarity NPC302041
0.6907 Remote Similarity NPC76931
0.6907 Remote Similarity NPC65897
0.6907 Remote Similarity NPC307965
0.6907 Remote Similarity NPC85346
0.6875 Remote Similarity NPC321016
0.6875 Remote Similarity NPC189883
0.6875 Remote Similarity NPC107059
0.6875 Remote Similarity NPC86906
0.6875 Remote Similarity NPC470362
0.6875 Remote Similarity NPC247325
0.6875 Remote Similarity NPC96319
0.6875 Remote Similarity NPC321381
0.6875 Remote Similarity NPC244488
0.6875 Remote Similarity NPC240604
0.6875 Remote Similarity NPC300324
0.6869 Remote Similarity NPC329782
0.6863 Remote Similarity NPC166458
0.686 Remote Similarity NPC478138
0.6822 Remote Similarity NPC476261
0.6822 Remote Similarity NPC119225
0.6822 Remote Similarity NPC470382
0.6822 Remote Similarity NPC25033
0.6822 Remote Similarity NPC471635
0.681 Remote Similarity NPC124358
0.6809 Remote Similarity NPC265789
0.6809 Remote Similarity NPC21773
0.6804 Remote Similarity NPC198968
0.6804 Remote Similarity NPC155986
0.6804 Remote Similarity NPC318495
0.68 Remote Similarity NPC470614
0.68 Remote Similarity NPC1272
0.6796 Remote Similarity NPC43308
0.6786 Remote Similarity NPC475239
0.6783 Remote Similarity NPC472359
0.6768 Remote Similarity NPC209944
0.6768 Remote Similarity NPC241290
0.6768 Remote Similarity NPC164840
0.6768 Remote Similarity NPC234193
0.6765 Remote Similarity NPC474349
0.6765 Remote Similarity NPC318390
0.6765 Remote Similarity NPC474189
0.6757 Remote Similarity NPC58200
0.6752 Remote Similarity NPC478137
0.6737 Remote Similarity NPC474140
0.6735 Remote Similarity NPC312328
0.6735 Remote Similarity NPC474216
0.6735 Remote Similarity NPC473943
0.6735 Remote Similarity NPC87604
0.6733 Remote Similarity NPC82623
0.6733 Remote Similarity NPC134481
0.6733 Remote Similarity NPC193870
0.6733 Remote Similarity NPC477818
0.6733 Remote Similarity NPC141941
0.6729 Remote Similarity NPC476754
0.6727 Remote Similarity NPC239768
0.6727 Remote Similarity NPC128698
0.6727 Remote Similarity NPC275686
0.6726 Remote Similarity NPC477292
0.6702 Remote Similarity NPC475728
0.6701 Remote Similarity NPC46160
0.6701 Remote Similarity NPC237460
0.6701 Remote Similarity NPC202642
0.67 Remote Similarity NPC47761
0.67 Remote Similarity NPC109533
0.67 Remote Similarity NPC6434
0.67 Remote Similarity NPC264245
0.6696 Remote Similarity NPC293299
0.6696 Remote Similarity NPC45365
0.6667 Remote Similarity NPC160209
0.6667 Remote Similarity NPC143182
0.6667 Remote Similarity NPC475798
0.6667 Remote Similarity NPC328714
0.6667 Remote Similarity NPC28862
0.6667 Remote Similarity NPC155985
0.6667 Remote Similarity NPC127606
0.6667 Remote Similarity NPC209430
0.6667 Remote Similarity NPC47982
0.6667 Remote Similarity NPC209802
0.6667 Remote Similarity NPC84694
0.6667 Remote Similarity NPC109546
0.6667 Remote Similarity NPC82902
0.6667 Remote Similarity NPC476904
0.6667 Remote Similarity NPC124172
0.6667 Remote Similarity NPC30986
0.6667 Remote Similarity NPC81306
0.6667 Remote Similarity NPC169375
0.664 Remote Similarity NPC96010
0.664 Remote Similarity NPC317654
0.6638 Remote Similarity NPC287764
0.6634 Remote Similarity NPC201852
0.6634 Remote Similarity NPC215474
0.6634 Remote Similarity NPC50964
0.6634 Remote Similarity NPC49964
0.6634 Remote Similarity NPC20853
0.6633 Remote Similarity NPC214570
0.6602 Remote Similarity NPC24733
0.6602 Remote Similarity NPC474218
0.6602 Remote Similarity NPC22133
0.66 Remote Similarity NPC236112
0.6598 Remote Similarity NPC322353
0.6598 Remote Similarity NPC471468
0.6598 Remote Similarity NPC118508
0.6598 Remote Similarity NPC121744
0.6581 Remote Similarity NPC66862
0.6571 Remote Similarity NPC34754
0.6569 Remote Similarity NPC475789
0.6569 Remote Similarity NPC113978
0.6569 Remote Similarity NPC110778
0.6569 Remote Similarity NPC21667
0.6566 Remote Similarity NPC244385
0.6566 Remote Similarity NPC167037
0.6566 Remote Similarity NPC285761
0.6566 Remote Similarity NPC205455
0.6566 Remote Similarity NPC138621
0.6566 Remote Similarity NPC6978
0.6566 Remote Similarity NPC275910
0.6566 Remote Similarity NPC186191
0.6562 Remote Similarity NPC182717
0.6562 Remote Similarity NPC195489
0.6562 Remote Similarity NPC40488
0.6562 Remote Similarity NPC471799
0.6562 Remote Similarity NPC15249
0.6562 Remote Similarity NPC25455
0.656 Remote Similarity NPC237286
0.6559 Remote Similarity NPC197805
0.6549 Remote Similarity NPC473254

  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 NPC135799 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
0.6947 Remote Similarity NPD6942 Approved
0.6947 Remote Similarity NPD7339 Approved
0.6875 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4785 Approved
0.6842 Remote Similarity NPD4784 Approved
0.6809 Remote Similarity NPD4243 Approved
0.6574 Remote Similarity NPD5771 Approved
0.6545 Remote Similarity NPD7920 Phase 3
0.6545 Remote Similarity NPD7919 Phase 3
0.6525 Remote Similarity NPD7335 Phase 2
0.6525 Remote Similarity NPD7337 Clinical (unspecified phase)
0.6525 Remote Similarity NPD7336 Phase 2
0.6512 Remote Similarity NPD8449 Approved
0.6486 Remote Similarity NPD8088 Phase 1
0.6462 Remote Similarity NPD8450 Suspended
0.6455 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6436 Remote Similarity NPD7525 Registered
0.6429 Remote Similarity NPD4190 Phase 3
0.6429 Remote Similarity NPD5275 Approved
0.6381 Remote Similarity NPD8308 Discontinued
0.6354 Remote Similarity NPD7143 Approved
0.6354 Remote Similarity NPD7144 Approved
0.6346 Remote Similarity NPD4786 Approved
0.6346 Remote Similarity NPD3133 Approved
0.6346 Remote Similarity NPD3666 Approved
0.6346 Remote Similarity NPD3665 Phase 1
0.6337 Remote Similarity NPD4195 Approved
0.6327 Remote Similarity NPD6924 Approved
0.6327 Remote Similarity NPD6926 Approved
0.6321 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7150 Approved
0.6289 Remote Similarity NPD7152 Approved
0.6289 Remote Similarity NPD7151 Approved
0.6262 Remote Similarity NPD4722 Approved
0.6262 Remote Similarity NPD4723 Approved
0.625 Remote Similarity NPD6923 Approved
0.625 Remote Similarity NPD6922 Approved
0.623 Remote Similarity NPD7755 Approved
0.623 Remote Similarity NPD7754 Approved
0.62 Remote Similarity NPD6933 Approved
0.6154 Remote Similarity NPD7333 Discontinued
0.6154 Remote Similarity NPD3667 Approved
0.6117 Remote Similarity NPD4748 Discontinued
0.6091 Remote Similarity NPD6079 Approved
0.6058 Remote Similarity NPD6902 Approved
0.6055 Remote Similarity NPD4753 Phase 2
0.6055 Remote Similarity NPD5328 Approved
0.6036 Remote Similarity NPD4202 Approved
0.6019 Remote Similarity NPD7645 Phase 2
0.6019 Remote Similarity NPD6929 Approved
0.6 Remote Similarity NPD4221 Approved
0.6 Remote Similarity NPD4223 Phase 3
0.5984 Remote Similarity NPD6909 Approved
0.5984 Remote Similarity NPD6908 Approved
0.5981 Remote Similarity NPD5329 Approved
0.598 Remote Similarity NPD6932 Approved
0.5962 Remote Similarity NPD6930 Phase 2
0.5962 Remote Similarity NPD6931 Approved
0.596 Remote Similarity NPD5365 Phase 2
0.5929 Remote Similarity NPD4629 Approved
0.5929 Remote Similarity NPD5210 Approved
0.5926 Remote Similarity NPD3618 Phase 1
0.5922 Remote Similarity NPD7145 Approved
0.592 Remote Similarity NPD4032 Approved
0.592 Remote Similarity NPD4031 Approved
0.5888 Remote Similarity NPD4197 Approved
0.5874 Remote Similarity NPD8131 Suspended
0.5862 Remote Similarity NPD5286 Approved
0.5862 Remote Similarity NPD4696 Approved
0.5862 Remote Similarity NPD5285 Approved
0.5854 Remote Similarity NPD8078 Approved
0.5854 Remote Similarity NPD8077 Approved
0.5826 Remote Similarity NPD6084 Phase 2
0.5826 Remote Similarity NPD6083 Phase 2
0.5826 Remote Similarity NPD4755 Approved
0.5825 Remote Similarity NPD6925 Approved
0.5825 Remote Similarity NPD5776 Phase 2
0.582 Remote Similarity NPD6420 Discontinued
0.5812 Remote Similarity NPD5223 Approved
0.581 Remote Similarity NPD7514 Phase 3
0.581 Remote Similarity NPD7509 Discontinued
0.5794 Remote Similarity NPD4788 Approved
0.5794 Remote Similarity NPD6695 Phase 3
0.5781 Remote Similarity NPD7147 Phase 3
0.5781 Remote Similarity NPD7148 Clinical (unspecified phase)
0.5781 Remote Similarity NPD2227 Clinical (unspecified phase)
0.578 Remote Similarity NPD5690 Phase 2
0.578 Remote Similarity NPD6409 Approved
0.578 Remote Similarity NPD4689 Approved
0.578 Remote Similarity NPD4690 Approved
0.578 Remote Similarity NPD5205 Approved
0.578 Remote Similarity NPD7521 Approved
0.578 Remote Similarity NPD4688 Approved
0.578 Remote Similarity NPD7146 Approved
0.578 Remote Similarity NPD4138 Approved
0.578 Remote Similarity NPD7334 Approved
0.578 Remote Similarity NPD5279 Phase 3
0.578 Remote Similarity NPD4693 Phase 3
0.578 Remote Similarity NPD6684 Approved
0.578 Remote Similarity NPD5330 Approved
0.5769 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6051 Approved
0.5763 Remote Similarity NPD5211 Phase 2
0.5763 Remote Similarity NPD5225 Approved
0.5763 Remote Similarity NPD4633 Approved
0.5763 Remote Similarity NPD4719 Phase 2
0.5763 Remote Similarity NPD5226 Approved
0.5763 Remote Similarity NPD5224 Approved
0.5752 Remote Similarity NPD6399 Phase 3
0.5746 Remote Similarity NPD7751 Phase 1
0.5741 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5221 Approved
0.5739 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5222 Approved
0.5734 Remote Similarity NPD3638 Discontinued
0.5726 Remote Similarity NPD4700 Approved
0.5714 Remote Similarity NPD5175 Approved
0.5714 Remote Similarity NPD5174 Approved
0.5714 Remote Similarity NPD4096 Approved
0.5714 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6683 Phase 2
0.5703 Remote Similarity NPD7522 Discontinued
0.5702 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5702 Remote Similarity NPD5707 Approved
0.5702 Remote Similarity NPD5769 Clinical (unspecified phase)
0.569 Remote Similarity NPD5173 Approved
0.5688 Remote Similarity NPD6893 Approved
0.5678 Remote Similarity NPD4159 Approved
0.5676 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5676 Remote Similarity NPD6903 Approved
0.5667 Remote Similarity NPD5141 Approved
0.566 Remote Similarity NPD7332 Phase 2
0.5656 Remote Similarity NPD6899 Approved
0.5656 Remote Similarity NPD6881 Approved
0.5652 Remote Similarity NPD7991 Discontinued
0.5649 Remote Similarity NPD7604 Phase 2
0.5636 Remote Similarity NPD4694 Approved
0.5636 Remote Similarity NPD5280 Approved
0.563 Remote Similarity NPD6914 Discontinued
0.562 Remote Similarity NPD7128 Approved
0.562 Remote Similarity NPD6402 Approved
0.562 Remote Similarity NPD5739 Approved
0.562 Remote Similarity NPD6675 Approved
0.5615 Remote Similarity NPD1710 Approved
0.5603 Remote Similarity NPD4697 Phase 3

  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