Structure

Physi-Chem Properties

Molecular Weight:  372.27
Volume:  407.896
LogP:  5.577
LogD:  4.686
LogS:  -6.229
# Rotatable Bonds:  2
TPSA:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.627
Synthetic Accessibility Score:  5.829
Fsp3:  0.792
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:  -4.874
MDCK Permeability:  1.2585008335008752e-05
Pgp-inhibitor:  0.973
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.007
20% Bioavailability (F20%):  0.963
30% Bioavailability (F30%):  0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.209
Plasma Protein Binding (PPB):  95.05787658691406%
Volume Distribution (VD):  2.282
Pgp-substrate:  3.655493974685669%

ADMET: Metabolism

CYP1A2-inhibitor:  0.185
CYP1A2-substrate:  0.399
CYP2C19-inhibitor:  0.765
CYP2C19-substrate:  0.875
CYP2C9-inhibitor:  0.889
CYP2C9-substrate:  0.075
CYP2D6-inhibitor:  0.911
CYP2D6-substrate:  0.063
CYP3A4-inhibitor:  0.916
CYP3A4-substrate:  0.759

ADMET: Excretion

Clearance (CL):  3.948
Half-life (T1/2):  0.052

ADMET: Toxicity

hERG Blockers:  0.01
Human Hepatotoxicity (H-HT):  0.44
Drug-inuced Liver Injury (DILI):  0.497
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.132
Maximum Recommended Daily Dose:  0.903
Skin Sensitization:  0.32
Carcinogencity:  0.072
Eye Corrosion:  0.013
Eye Irritation:  0.068
Respiratory Toxicity:  0.968

Download Data

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

  Natural Product: NPC478245

Natural Product ID:  NPC478245
Common Name*:   Frutescone P
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  VKVODVHJICFEHK-FBPDVEOQSA-N
Standard InCHI:  InChI=1S/C24H36O3/c1-13(2)16-12-24(10-9-15-11-17(24)22(15,4)5)27-21-18(16)19(25)14(3)20(26-8)23(21,6)7/h13,15-17H,9-12H2,1-8H3/t15-,16-,17-,24-/m1/s1
SMILES:  COC1=C(C)C(=O)C2=C(O[C@]3(CC[C@@H]4C[C@@H]3C4(C)C)C[C@@H]2C(C)C)C1(C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   n.a.
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]

*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
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(98)00534-2]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[12932146]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota aerial parts Nanning, Guangxi Province, China 2014-OCT PMID[28753309]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11277 Baeckea frutescens Species Myrtaceae 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

☑ 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 NPC478245 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
0.8736 High Similarity NPC478257
0.8736 High Similarity NPC478258
0.8554 High Similarity NPC478262
0.8315 Intermediate Similarity NPC223093
0.8295 Intermediate Similarity NPC478259
0.8295 Intermediate Similarity NPC478261
0.8295 Intermediate Similarity NPC478260
0.8276 Intermediate Similarity NPC470345
0.8022 Intermediate Similarity NPC248913
0.7935 Intermediate Similarity NPC477436
0.7935 Intermediate Similarity NPC477435
0.7849 Intermediate Similarity NPC212812
0.7849 Intermediate Similarity NPC477439
0.7778 Intermediate Similarity NPC30421
0.7778 Intermediate Similarity NPC471728
0.7766 Intermediate Similarity NPC477437
0.7766 Intermediate Similarity NPC477438
0.7765 Intermediate Similarity NPC476808
0.7742 Intermediate Similarity NPC79117
0.7727 Intermediate Similarity NPC64600
0.7701 Intermediate Similarity NPC474085
0.7692 Intermediate Similarity NPC475001
0.7692 Intermediate Similarity NPC185059
0.7667 Intermediate Similarity NPC470346
0.7609 Intermediate Similarity NPC50070
0.7579 Intermediate Similarity NPC473170
0.7576 Intermediate Similarity NPC179208
0.7558 Intermediate Similarity NPC23778
0.7558 Intermediate Similarity NPC469996
0.7558 Intermediate Similarity NPC478247
0.7558 Intermediate Similarity NPC478246
0.7556 Intermediate Similarity NPC133652
0.7529 Intermediate Similarity NPC92080
0.7527 Intermediate Similarity NPC475823
0.7527 Intermediate Similarity NPC474209
0.7527 Intermediate Similarity NPC253177
0.7527 Intermediate Similarity NPC213636
0.7527 Intermediate Similarity NPC328141
0.7527 Intermediate Similarity NPC280592
0.75 Intermediate Similarity NPC40170
0.75 Intermediate Similarity NPC143767
0.75 Intermediate Similarity NPC473217
0.75 Intermediate Similarity NPC131470
0.7447 Intermediate Similarity NPC471329
0.7447 Intermediate Similarity NPC472978
0.7447 Intermediate Similarity NPC296114
0.7447 Intermediate Similarity NPC472975
0.7444 Intermediate Similarity NPC251170
0.7444 Intermediate Similarity NPC120158
0.7444 Intermediate Similarity NPC475193
0.7442 Intermediate Similarity NPC472300
0.7426 Intermediate Similarity NPC478052
0.7423 Intermediate Similarity NPC473456
0.7423 Intermediate Similarity NPC23680
0.7423 Intermediate Similarity NPC292133
0.7423 Intermediate Similarity NPC84335
0.7423 Intermediate Similarity NPC38530
0.7419 Intermediate Similarity NPC472973
0.7419 Intermediate Similarity NPC275740
0.7419 Intermediate Similarity NPC86319
0.7416 Intermediate Similarity NPC163236
0.7416 Intermediate Similarity NPC470813
0.7416 Intermediate Similarity NPC70479
0.7396 Intermediate Similarity NPC200702
0.7396 Intermediate Similarity NPC317586
0.7396 Intermediate Similarity NPC470016
0.7396 Intermediate Similarity NPC274417
0.7391 Intermediate Similarity NPC38885
0.7391 Intermediate Similarity NPC471792
0.7386 Intermediate Similarity NPC469637
0.7386 Intermediate Similarity NPC2482
0.7386 Intermediate Similarity NPC476809
0.7386 Intermediate Similarity NPC474956
0.7374 Intermediate Similarity NPC469327
0.7368 Intermediate Similarity NPC469315
0.7363 Intermediate Similarity NPC8518
0.7363 Intermediate Similarity NPC241512
0.7363 Intermediate Similarity NPC197823
0.7363 Intermediate Similarity NPC132228
0.7363 Intermediate Similarity NPC263997
0.7363 Intermediate Similarity NPC6185
0.7356 Intermediate Similarity NPC30321
0.734 Intermediate Similarity NPC183283
0.734 Intermediate Similarity NPC152467
0.734 Intermediate Similarity NPC113393
0.734 Intermediate Similarity NPC472325
0.7327 Intermediate Similarity NPC65523
0.732 Intermediate Similarity NPC272411
0.732 Intermediate Similarity NPC472734
0.732 Intermediate Similarity NPC472733
0.7312 Intermediate Similarity NPC80335
0.7312 Intermediate Similarity NPC471722
0.7312 Intermediate Similarity NPC143025
0.7312 Intermediate Similarity NPC328539
0.7312 Intermediate Similarity NPC230387
0.7303 Intermediate Similarity NPC119229
0.73 Intermediate Similarity NPC80781
0.7292 Intermediate Similarity NPC160413
0.7292 Intermediate Similarity NPC472976
0.7292 Intermediate Similarity NPC240617
0.7292 Intermediate Similarity NPC269729
0.7292 Intermediate Similarity NPC472977
0.7292 Intermediate Similarity NPC166906
0.7283 Intermediate Similarity NPC72133
0.7283 Intermediate Similarity NPC220478
0.7283 Intermediate Similarity NPC158393
0.7273 Intermediate Similarity NPC471727
0.7273 Intermediate Similarity NPC104861
0.7273 Intermediate Similarity NPC475392
0.7273 Intermediate Similarity NPC472972
0.7273 Intermediate Similarity NPC475385
0.7273 Intermediate Similarity NPC476177
0.7273 Intermediate Similarity NPC475681
0.7273 Intermediate Similarity NPC475202
0.7273 Intermediate Similarity NPC112167
0.7263 Intermediate Similarity NPC63748
0.7263 Intermediate Similarity NPC478244
0.7263 Intermediate Similarity NPC478243
0.7263 Intermediate Similarity NPC73457
0.7263 Intermediate Similarity NPC473166
0.7263 Intermediate Similarity NPC99380
0.7253 Intermediate Similarity NPC109512
0.7245 Intermediate Similarity NPC226986
0.7245 Intermediate Similarity NPC216904
0.7245 Intermediate Similarity NPC472731
0.7245 Intermediate Similarity NPC472732
0.7241 Intermediate Similarity NPC266193
0.7241 Intermediate Similarity NPC257666
0.7234 Intermediate Similarity NPC68148
0.7234 Intermediate Similarity NPC31985
0.7234 Intermediate Similarity NPC77263
0.7234 Intermediate Similarity NPC65615
0.7234 Intermediate Similarity NPC1015
0.7234 Intermediate Similarity NPC473039
0.7234 Intermediate Similarity NPC250592
0.7222 Intermediate Similarity NPC321289
0.7222 Intermediate Similarity NPC327969
0.7216 Intermediate Similarity NPC316215
0.7216 Intermediate Similarity NPC259286
0.7204 Intermediate Similarity NPC475740
0.7204 Intermediate Similarity NPC241875
0.7204 Intermediate Similarity NPC469317
0.7204 Intermediate Similarity NPC181327
0.7204 Intermediate Similarity NPC469314
0.72 Intermediate Similarity NPC472637
0.7191 Intermediate Similarity NPC108955
0.7191 Intermediate Similarity NPC18955
0.7188 Intermediate Similarity NPC198074
0.7188 Intermediate Similarity NPC274046
0.7188 Intermediate Similarity NPC69454
0.7174 Intermediate Similarity NPC476678
0.7174 Intermediate Similarity NPC469948
0.7174 Intermediate Similarity NPC474680
0.7174 Intermediate Similarity NPC470574
0.7174 Intermediate Similarity NPC478127
0.7172 Intermediate Similarity NPC112753
0.7172 Intermediate Similarity NPC275439
0.7172 Intermediate Similarity NPC472729
0.7172 Intermediate Similarity NPC153776
0.7172 Intermediate Similarity NPC176845
0.7172 Intermediate Similarity NPC472730
0.7172 Intermediate Similarity NPC177680
0.7159 Intermediate Similarity NPC275494
0.7159 Intermediate Similarity NPC207772
0.7159 Intermediate Similarity NPC471409
0.7158 Intermediate Similarity NPC134321
0.7158 Intermediate Similarity NPC128672
0.7158 Intermediate Similarity NPC20388
0.7158 Intermediate Similarity NPC161638
0.7143 Intermediate Similarity NPC91439
0.7143 Intermediate Similarity NPC110150
0.7143 Intermediate Similarity NPC305483
0.7143 Intermediate Similarity NPC8091
0.7143 Intermediate Similarity NPC471822
0.7143 Intermediate Similarity NPC95565
0.7143 Intermediate Similarity NPC96859
0.7143 Intermediate Similarity NPC249954
0.7143 Intermediate Similarity NPC66764
0.7143 Intermediate Similarity NPC328162
0.7143 Intermediate Similarity NPC271784
0.7128 Intermediate Similarity NPC307298
0.7128 Intermediate Similarity NPC206060
0.7128 Intermediate Similarity NPC53911
0.7128 Intermediate Similarity NPC158778
0.7128 Intermediate Similarity NPC474925
0.7128 Intermediate Similarity NPC472802
0.7126 Intermediate Similarity NPC198473
0.7126 Intermediate Similarity NPC239758
0.7126 Intermediate Similarity NPC186554
0.7126 Intermediate Similarity NPC76966
0.7115 Intermediate Similarity NPC94942
0.7113 Intermediate Similarity NPC293086
0.7113 Intermediate Similarity NPC474328
0.7113 Intermediate Similarity NPC470697
0.7113 Intermediate Similarity NPC74751
0.7113 Intermediate Similarity NPC184870
0.7113 Intermediate Similarity NPC38830
0.7113 Intermediate Similarity NPC471207
0.7113 Intermediate Similarity NPC23170
0.7113 Intermediate Similarity NPC103527

  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 NPC478245 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
0.7778 Intermediate Similarity NPD3573 Approved
0.7419 Intermediate Similarity NPD5328 Approved
0.7263 Intermediate Similarity NPD6079 Approved
0.7159 Intermediate Similarity NPD3617 Approved
0.7113 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD7900 Approved
0.7113 Intermediate Similarity NPD7748 Approved
0.7097 Intermediate Similarity NPD6684 Approved
0.7097 Intermediate Similarity NPD7521 Approved
0.7097 Intermediate Similarity NPD7334 Approved
0.7097 Intermediate Similarity NPD3618 Phase 1
0.7097 Intermediate Similarity NPD6409 Approved
0.7097 Intermediate Similarity NPD7146 Approved
0.7097 Intermediate Similarity NPD5330 Approved
0.7087 Intermediate Similarity NPD6402 Approved
0.7087 Intermediate Similarity NPD5739 Approved
0.7087 Intermediate Similarity NPD6675 Approved
0.7087 Intermediate Similarity NPD7128 Approved
0.7071 Intermediate Similarity NPD4755 Approved
0.7041 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4695 Discontinued
0.6952 Remote Similarity NPD6881 Approved
0.6952 Remote Similarity NPD6899 Approved
0.6952 Remote Similarity NPD7320 Approved
0.6951 Remote Similarity NPD7341 Phase 2
0.6947 Remote Similarity NPD5737 Approved
0.6947 Remote Similarity NPD6672 Approved
0.6947 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6903 Approved
0.6931 Remote Similarity NPD4696 Approved
0.6931 Remote Similarity NPD5286 Approved
0.6931 Remote Similarity NPD4700 Approved
0.6931 Remote Similarity NPD5285 Approved
0.6923 Remote Similarity NPD6008 Approved
0.6915 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6907 Remote Similarity NPD7515 Phase 2
0.69 Remote Similarity NPD7902 Approved
0.6887 Remote Similarity NPD6373 Approved
0.6887 Remote Similarity NPD6372 Approved
0.6882 Remote Similarity NPD4786 Approved
0.6875 Remote Similarity NPD6080 Approved
0.6875 Remote Similarity NPD6904 Approved
0.6875 Remote Similarity NPD6673 Approved
0.6857 Remote Similarity NPD5697 Approved
0.6857 Remote Similarity NPD5701 Approved
0.6848 Remote Similarity NPD4221 Approved
0.6848 Remote Similarity NPD3667 Approved
0.6848 Remote Similarity NPD4223 Phase 3
0.6837 Remote Similarity NPD4202 Approved
0.6822 Remote Similarity NPD7290 Approved
0.6822 Remote Similarity NPD6883 Approved
0.6822 Remote Similarity NPD7102 Approved
0.6809 Remote Similarity NPD5329 Approved
0.68 Remote Similarity NPD5220 Clinical (unspecified phase)
0.68 Remote Similarity NPD5222 Approved
0.68 Remote Similarity NPD5221 Approved
0.68 Remote Similarity NPD4697 Phase 3
0.6796 Remote Similarity NPD5226 Approved
0.6796 Remote Similarity NPD5211 Phase 2
0.6796 Remote Similarity NPD4633 Approved
0.6796 Remote Similarity NPD5224 Approved
0.6796 Remote Similarity NPD5225 Approved
0.6771 Remote Similarity NPD5208 Approved
0.6768 Remote Similarity NPD6001 Approved
0.6759 Remote Similarity NPD6649 Approved
0.6759 Remote Similarity NPD6869 Approved
0.6759 Remote Similarity NPD6847 Approved
0.6759 Remote Similarity NPD6617 Approved
0.6759 Remote Similarity NPD6650 Approved
0.6759 Remote Similarity NPD8130 Phase 1
0.6737 Remote Similarity NPD6098 Approved
0.6735 Remote Similarity NPD6050 Approved
0.6733 Remote Similarity NPD5173 Approved
0.6733 Remote Similarity NPD6084 Phase 2
0.6733 Remote Similarity NPD6083 Phase 2
0.6731 Remote Similarity NPD5174 Approved
0.6731 Remote Similarity NPD5175 Approved
0.6729 Remote Similarity NPD6014 Approved
0.6729 Remote Similarity NPD6012 Approved
0.6729 Remote Similarity NPD6013 Approved
0.6702 Remote Similarity NPD3666 Approved
0.6702 Remote Similarity NPD4197 Approved
0.6702 Remote Similarity NPD3133 Approved
0.6702 Remote Similarity NPD3665 Phase 1
0.6702 Remote Similarity NPD3668 Phase 3
0.6701 Remote Similarity NPD4753 Phase 2
0.6701 Remote Similarity NPD7285 Clinical (unspecified phase)
0.67 Remote Similarity NPD5695 Phase 3
0.6699 Remote Similarity NPD5223 Approved
0.6697 Remote Similarity NPD6882 Approved
0.6697 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD6399 Phase 3
0.6667 Remote Similarity NPD5141 Approved
0.6636 Remote Similarity NPD6011 Approved
0.6633 Remote Similarity NPD5692 Phase 3
0.6633 Remote Similarity NPD5207 Approved
0.6632 Remote Similarity NPD1694 Approved
0.6628 Remote Similarity NPD4137 Phase 3
0.6606 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6604 Remote Similarity NPD4768 Approved
0.6604 Remote Similarity NPD4767 Approved
0.6571 Remote Similarity NPD4754 Approved
0.6566 Remote Similarity NPD6411 Approved
0.6566 Remote Similarity NPD5693 Phase 1
0.6566 Remote Similarity NPD5694 Approved
0.6562 Remote Similarity NPD4519 Discontinued
0.6562 Remote Similarity NPD4690 Approved
0.6562 Remote Similarity NPD4138 Approved
0.6562 Remote Similarity NPD5280 Approved
0.6562 Remote Similarity NPD5205 Approved
0.6562 Remote Similarity NPD4693 Phase 3
0.6562 Remote Similarity NPD4694 Approved
0.6562 Remote Similarity NPD4688 Approved
0.6562 Remote Similarity NPD4689 Approved
0.6562 Remote Similarity NPD5690 Phase 2
0.6562 Remote Similarity NPD4623 Approved
0.6559 Remote Similarity NPD4692 Approved
0.6559 Remote Similarity NPD4139 Approved
0.6552 Remote Similarity NPD4691 Approved
0.6552 Remote Similarity NPD4747 Approved
0.6517 Remote Similarity NPD5733 Approved
0.6505 Remote Similarity NPD5696 Approved
0.6481 Remote Similarity NPD4730 Approved
0.6481 Remote Similarity NPD4729 Approved
0.6481 Remote Similarity NPD5128 Approved
0.6471 Remote Similarity NPD7331 Phase 2
0.6471 Remote Similarity NPD7732 Phase 3
0.646 Remote Similarity NPD7115 Discovery
0.6421 Remote Similarity NPD4788 Approved
0.6392 Remote Similarity NPD5279 Phase 3
0.6389 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6373 Remote Similarity NPD4629 Approved
0.6373 Remote Similarity NPD5654 Approved
0.6373 Remote Similarity NPD5210 Approved
0.6372 Remote Similarity NPD6274 Approved
0.6364 Remote Similarity NPD5249 Phase 3
0.6364 Remote Similarity NPD5251 Approved
0.6364 Remote Similarity NPD5248 Approved
0.6364 Remote Similarity NPD4634 Approved
0.6364 Remote Similarity NPD6101 Approved
0.6364 Remote Similarity NPD5250 Approved
0.6364 Remote Similarity NPD5247 Approved
0.6364 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6348 Remote Similarity NPD7101 Approved
0.6348 Remote Similarity NPD7100 Approved
0.6344 Remote Similarity NPD7645 Phase 2
0.6333 Remote Similarity NPD4687 Approved
0.6333 Remote Similarity NPD4058 Approved
0.6316 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6306 Remote Similarity NPD5215 Approved
0.6306 Remote Similarity NPD5216 Approved
0.6306 Remote Similarity NPD5217 Approved
0.6293 Remote Similarity NPD6054 Approved
0.6293 Remote Similarity NPD6059 Approved
0.6292 Remote Similarity NPD5276 Approved
0.6273 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6261 Remote Similarity NPD6335 Approved
0.625 Remote Similarity NPD6053 Discontinued
0.625 Remote Similarity NPD5959 Approved
0.6239 Remote Similarity NPD6909 Approved
0.6239 Remote Similarity NPD6908 Approved
0.6238 Remote Similarity NPD5284 Approved
0.6238 Remote Similarity NPD5281 Approved
0.6228 Remote Similarity NPD6868 Approved
0.622 Remote Similarity NPD287 Approved
0.6216 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6216 Remote Similarity NPD5135 Approved
0.6216 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6216 Remote Similarity NPD5169 Approved
0.6195 Remote Similarity NPD4632 Approved
0.619 Remote Similarity NPD7638 Approved
0.6186 Remote Similarity NPD6370 Approved
0.6182 Remote Similarity NPD5168 Approved
0.6176 Remote Similarity NPD5133 Approved
0.6174 Remote Similarity NPD6317 Approved
0.617 Remote Similarity NPD4195 Approved
0.6161 Remote Similarity NPD5127 Approved
0.6154 Remote Similarity NPD7614 Phase 1
0.6154 Remote Similarity NPD6319 Approved
0.6139 Remote Similarity NPD4096 Approved
0.6136 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6136 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5360 Phase 3
0.6132 Remote Similarity NPD7640 Approved
0.6132 Remote Similarity NPD7639 Approved
0.6126 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6122 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6122 Remote Similarity NPD1696 Phase 3
0.6121 Remote Similarity NPD6314 Approved
0.6121 Remote Similarity NPD6313 Approved
0.6117 Remote Similarity NPD5282 Discontinued
0.6111 Remote Similarity NPD6052 Approved
0.6102 Remote Similarity NPD6015 Approved
0.6102 Remote Similarity NPD6016 Approved
0.61 Remote Similarity NPD4518 Approved
0.6092 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6412 Phase 2
0.6087 Remote Similarity NPD3703 Phase 2
0.6083 Remote Similarity NPD7492 Approved
0.6078 Remote Similarity NPD8034 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