Structure

Physi-Chem Properties

Molecular Weight:  1248.61
Volume:  1184.258
LogP:  0.709
LogD:  1.148
LogS:  -3.59
# Rotatable Bonds:  15
TPSA:  407.89
# H-Bond Aceptor:  27
# H-Bond Donor:  13
# Rings:  11
# Heavy Atoms:  27

MedChem Properties

QED Drug-Likeness Score:  0.049
Synthetic Accessibility Score:  7.481
Fsp3:  0.967
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  2
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.213
MDCK Permeability:  0.00017662413301877677
Pgp-inhibitor:  0.004
Pgp-substrate:  1.0
Human Intestinal Absorption (HIA):  0.999
20% Bioavailability (F20%):  0.001
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.148
Plasma Protein Binding (PPB):  44.00590133666992%
Volume Distribution (VD):  0.158
Pgp-substrate:  26.540220260620117%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.954
CYP2C19-inhibitor:  0.0
CYP2C19-substrate:  0.086
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.0
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.017
CYP3A4-inhibitor:  0.134
CYP3A4-substrate:  0.003

ADMET: Excretion

Clearance (CL):  -0.285
Half-life (T1/2):  0.78

ADMET: Toxicity

hERG Blockers:  0.454
Human Hepatotoxicity (H-HT):  0.171
Drug-inuced Liver Injury (DILI):  0.009
AMES Toxicity:  0.087
Rat Oral Acute Toxicity:  0.115
Maximum Recommended Daily Dose:  0.879
Skin Sensitization:  0.908
Carcinogencity:  0.022
Eye Corrosion:  0.003
Eye Irritation:  0.009
Respiratory Toxicity:  0.907

Download Data

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

  Natural Product: NPC471431

Natural Product ID:  NPC471431
Common Name*:   VAIVWWJDJQFIDB-LLHJTMKYSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  VAIVWWJDJQFIDB-LLHJTMKYSA-N
Standard InCHI:  InChI=1S/C60H96O27/c1-25-36(66)41(71)44(74)50(80-25)85-46-39(69)28(19-61)81-53(48(46)87-49-43(73)37(67)27(64)20-77-49)83-30-22-78-52(47(40(30)70)86-51-45(75)42(72)38(68)29(82-51)21-76-26(2)63)84-35-11-12-56(6)31(54(35,3)4)9-13-57(7)32(56)10-14-60-33-17-55(5,23-62)15-16-59(33,24-79-60)34(65)18-58(57,60)8/h23,25,27-53,61,64-75H,9-22,24H2,1-8H3/t25-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53-,55-,56-,57+,58-,59+,60-/m0/s1
SMILES:  CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OC4COC(C(C4O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C)CO)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2442987
PubChem CID:   25147193
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
NPO32586 ardisia gigantifolia stapf. Species Primulaceae Eukaryota n.a. n.a. n.a. PMID[24095094]

☑ 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
NPT180 Cell Line HCT-8 Homo sapiens IC50 = 4100.0 nM PMID[505868]
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 7760.0 nM PMID[505868]
NPT81 Cell Line A549 Homo sapiens IC50 = 7520.0 nM PMID[505868]

☑ 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 NPC471431 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
0.9802 High Similarity NPC471626
0.9802 High Similarity NPC231566
0.9802 High Similarity NPC262567
0.9802 High Similarity NPC473688
0.9703 High Similarity NPC40716
0.9703 High Similarity NPC475630
0.9703 High Similarity NPC475234
0.9703 High Similarity NPC138219
0.9703 High Similarity NPC126753
0.9615 High Similarity NPC157571
0.9604 High Similarity NPC158367
0.9604 High Similarity NPC119628
0.9604 High Similarity NPC158051
0.9327 High Similarity NPC22709
0.9238 High Similarity NPC66513
0.9238 High Similarity NPC470622
0.9231 High Similarity NPC207693
0.9143 High Similarity NPC87393
0.9109 High Similarity NPC471426
0.9109 High Similarity NPC471427
0.9109 High Similarity NPC471428
0.9074 High Similarity NPC477465
0.901 High Similarity NPC471375
0.901 High Similarity NPC471374
0.901 High Similarity NPC209798
0.8952 High Similarity NPC471430
0.8922 High Similarity NPC51579
0.8868 High Similarity NPC469826
0.8857 High Similarity NPC273189
0.8857 High Similarity NPC184805
0.8762 High Similarity NPC267637
0.8713 High Similarity NPC471429
0.8713 High Similarity NPC189575
0.8713 High Similarity NPC205129
0.8713 High Similarity NPC106701
0.8713 High Similarity NPC471424
0.8713 High Similarity NPC471425
0.8624 High Similarity NPC469824
0.8614 High Similarity NPC253611
0.8614 High Similarity NPC267238
0.8614 High Similarity NPC148593
0.8614 High Similarity NPC77717
0.8614 High Similarity NPC471373
0.8611 High Similarity NPC236753
0.8611 High Similarity NPC228190
0.8585 High Similarity NPC469827
0.8571 High Similarity NPC80640
0.8515 High Similarity NPC224003
0.8515 High Similarity NPC171741
0.8515 High Similarity NPC470623
0.8515 High Similarity NPC18724
0.8515 High Similarity NPC323231
0.844 Intermediate Similarity NPC94086
0.844 Intermediate Similarity NPC233433
0.844 Intermediate Similarity NPC220836
0.844 Intermediate Similarity NPC273002
0.844 Intermediate Similarity NPC473817
0.844 Intermediate Similarity NPC92297
0.844 Intermediate Similarity NPC469825
0.8426 Intermediate Similarity NPC203974
0.8407 Intermediate Similarity NPC179429
0.8381 Intermediate Similarity NPC80417
0.8365 Intermediate Similarity NPC472273
0.8349 Intermediate Similarity NPC92890
0.8349 Intermediate Similarity NPC202898
0.8349 Intermediate Similarity NPC475319
0.8261 Intermediate Similarity NPC477464
0.823 Intermediate Similarity NPC79193
0.8214 Intermediate Similarity NPC477489
0.8214 Intermediate Similarity NPC477492
0.8174 Intermediate Similarity NPC475899
0.8165 Intermediate Similarity NPC215408
0.8158 Intermediate Similarity NPC137414
0.8137 Intermediate Similarity NPC18536
0.8137 Intermediate Similarity NPC50443
0.8131 Intermediate Similarity NPC477172
0.8125 Intermediate Similarity NPC91838
0.8125 Intermediate Similarity NPC204392
0.8125 Intermediate Similarity NPC240734
0.8125 Intermediate Similarity NPC1876
0.8125 Intermediate Similarity NPC275668
0.812 Intermediate Similarity NPC275225
0.812 Intermediate Similarity NPC68767
0.812 Intermediate Similarity NPC477463
0.812 Intermediate Similarity NPC293031
0.812 Intermediate Similarity NPC51099
0.8113 Intermediate Similarity NPC472144
0.8103 Intermediate Similarity NPC473386
0.8095 Intermediate Similarity NPC475765
0.8095 Intermediate Similarity NPC475785
0.8095 Intermediate Similarity NPC237071
0.8095 Intermediate Similarity NPC203434
0.8095 Intermediate Similarity NPC238796
0.807 Intermediate Similarity NPC309907
0.807 Intermediate Similarity NPC475140
0.807 Intermediate Similarity NPC60557
0.807 Intermediate Similarity NPC67857
0.807 Intermediate Similarity NPC54636
0.807 Intermediate Similarity NPC305981
0.807 Intermediate Similarity NPC250247
0.807 Intermediate Similarity NPC4328
0.807 Intermediate Similarity NPC79643
0.807 Intermediate Similarity NPC294453
0.807 Intermediate Similarity NPC261506
0.807 Intermediate Similarity NPC471550
0.807 Intermediate Similarity NPC236638
0.807 Intermediate Similarity NPC293330
0.807 Intermediate Similarity NPC123199
0.807 Intermediate Similarity NPC65105
0.807 Intermediate Similarity NPC100639
0.807 Intermediate Similarity NPC475160
0.807 Intermediate Similarity NPC473714
0.807 Intermediate Similarity NPC43550
0.807 Intermediate Similarity NPC161717
0.807 Intermediate Similarity NPC469782
0.807 Intermediate Similarity NPC469821
0.807 Intermediate Similarity NPC298034
0.807 Intermediate Similarity NPC57484
0.807 Intermediate Similarity NPC204414
0.807 Intermediate Similarity NPC224381
0.807 Intermediate Similarity NPC41061
0.807 Intermediate Similarity NPC70809
0.807 Intermediate Similarity NPC471385
0.807 Intermediate Similarity NPC76972
0.807 Intermediate Similarity NPC476068
0.807 Intermediate Similarity NPC71065
0.807 Intermediate Similarity NPC227551
0.807 Intermediate Similarity NPC119592
0.807 Intermediate Similarity NPC202828
0.8056 Intermediate Similarity NPC310031
0.8056 Intermediate Similarity NPC80191
0.8034 Intermediate Similarity NPC110385
0.8034 Intermediate Similarity NPC267694
0.8034 Intermediate Similarity NPC153673
0.8034 Intermediate Similarity NPC144644
0.8034 Intermediate Similarity NPC476991
0.8034 Intermediate Similarity NPC37860
0.8034 Intermediate Similarity NPC142151
0.8019 Intermediate Similarity NPC472145
0.8019 Intermediate Similarity NPC470591
0.8017 Intermediate Similarity NPC36831
0.8017 Intermediate Similarity NPC473459
0.8017 Intermediate Similarity NPC469822
0.8 Intermediate Similarity NPC475368
0.8 Intermediate Similarity NPC94582
0.8 Intermediate Similarity NPC470218
0.8 Intermediate Similarity NPC57964
0.7982 Intermediate Similarity NPC114287
0.7982 Intermediate Similarity NPC166422
0.7982 Intermediate Similarity NPC241909
0.7982 Intermediate Similarity NPC295823
0.7982 Intermediate Similarity NPC133818
0.7982 Intermediate Similarity NPC475467
0.7982 Intermediate Similarity NPC473826
0.7982 Intermediate Similarity NPC46665
0.7982 Intermediate Similarity NPC475287
0.7982 Intermediate Similarity NPC151543
0.7982 Intermediate Similarity NPC114304
0.7982 Intermediate Similarity NPC34562
0.7982 Intermediate Similarity NPC155410
0.7982 Intermediate Similarity NPC251263
0.7982 Intermediate Similarity NPC219180
0.7982 Intermediate Similarity NPC192600
0.7982 Intermediate Similarity NPC146563
0.7982 Intermediate Similarity NPC309714
0.7982 Intermediate Similarity NPC323341
0.7982 Intermediate Similarity NPC174720
0.7966 Intermediate Similarity NPC470478
0.7963 Intermediate Similarity NPC475574
0.7961 Intermediate Similarity NPC472146
0.7961 Intermediate Similarity NPC185529
0.7949 Intermediate Similarity NPC51564
0.7949 Intermediate Similarity NPC135849
0.7949 Intermediate Similarity NPC207738
0.7949 Intermediate Similarity NPC471577
0.7949 Intermediate Similarity NPC25663
0.7946 Intermediate Similarity NPC51947
0.7946 Intermediate Similarity NPC473844
0.7931 Intermediate Similarity NPC286457
0.7931 Intermediate Similarity NPC136768
0.7931 Intermediate Similarity NPC309223
0.7931 Intermediate Similarity NPC102505
0.7931 Intermediate Similarity NPC191827
0.7931 Intermediate Similarity NPC470876
0.7931 Intermediate Similarity NPC110633
0.7931 Intermediate Similarity NPC85154
0.7931 Intermediate Similarity NPC220160
0.7931 Intermediate Similarity NPC185466
0.7931 Intermediate Similarity NPC148417
0.7931 Intermediate Similarity NPC475209
0.7931 Intermediate Similarity NPC473452
0.7931 Intermediate Similarity NPC8524
0.7931 Intermediate Similarity NPC104137
0.7931 Intermediate Similarity NPC33012
0.7931 Intermediate Similarity NPC69811
0.7931 Intermediate Similarity NPC123522
0.7931 Intermediate Similarity NPC323359
0.7931 Intermediate Similarity NPC68175
0.7931 Intermediate Similarity NPC475514
0.7925 Intermediate Similarity NPC235109

  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 NPC471431 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
0.8241 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD8133 Approved
0.7627 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD8171 Discontinued
0.7398 Intermediate Similarity NPD8328 Phase 3
0.7328 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7507 Approved
0.6977 Remote Similarity NPD7319 Approved
0.6825 Remote Similarity NPD8517 Approved
0.6825 Remote Similarity NPD8515 Approved
0.6825 Remote Similarity NPD8516 Approved
0.6792 Remote Similarity NPD3669 Approved
0.6792 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6762 Remote Similarity NPD1779 Approved
0.6762 Remote Similarity NPD1780 Approved
0.6746 Remote Similarity NPD8377 Approved
0.6746 Remote Similarity NPD8294 Approved
0.6694 Remote Similarity NPD6940 Discontinued
0.6693 Remote Similarity NPD8380 Approved
0.6693 Remote Similarity NPD8296 Approved
0.6693 Remote Similarity NPD8379 Approved
0.6693 Remote Similarity NPD8335 Approved
0.6693 Remote Similarity NPD8378 Approved
0.6693 Remote Similarity NPD8513 Phase 3
0.6667 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7736 Approved
0.6635 Remote Similarity NPD6697 Approved
0.6635 Remote Similarity NPD6115 Approved
0.6635 Remote Similarity NPD6118 Approved
0.6635 Remote Similarity NPD6114 Approved
0.6562 Remote Similarity NPD8033 Approved
0.6538 Remote Similarity NPD6116 Phase 1
0.6529 Remote Similarity NPD6686 Approved
0.6457 Remote Similarity NPD7327 Approved
0.6457 Remote Similarity NPD7328 Approved
0.6446 Remote Similarity NPD6412 Phase 2
0.6442 Remote Similarity NPD6117 Approved
0.6439 Remote Similarity NPD8293 Discontinued
0.6406 Remote Similarity NPD7516 Approved
0.6371 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6355 Remote Similarity NPD6928 Phase 2
0.6346 Remote Similarity NPD3703 Phase 2
0.6316 Remote Similarity NPD8035 Phase 2
0.6316 Remote Similarity NPD8034 Phase 2
0.6262 Remote Similarity NPD7329 Approved
0.626 Remote Similarity NPD6370 Approved
0.625 Remote Similarity NPD6113 Clinical (unspecified phase)
0.625 Remote Similarity NPD1810 Approved
0.625 Remote Similarity NPD8139 Approved
0.625 Remote Similarity NPD8086 Approved
0.625 Remote Similarity NPD8084 Approved
0.625 Remote Similarity NPD8138 Approved
0.625 Remote Similarity NPD1811 Approved
0.625 Remote Similarity NPD8082 Approved
0.625 Remote Similarity NPD8085 Approved
0.625 Remote Similarity NPD8083 Approved
0.623 Remote Similarity NPD8393 Approved
0.621 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6198 Remote Similarity NPD8276 Approved
0.6198 Remote Similarity NPD8275 Approved
0.6183 Remote Similarity NPD6921 Approved
0.6167 Remote Similarity NPD1700 Approved
0.6165 Remote Similarity NPD7492 Approved
0.6148 Remote Similarity NPD8081 Approved
0.6119 Remote Similarity NPD6616 Approved
0.6117 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6107 Remote Similarity NPD6059 Approved
0.6107 Remote Similarity NPD6054 Approved
0.6074 Remote Similarity NPD7078 Approved
0.6071 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6068 Remote Similarity NPD7748 Approved
0.6063 Remote Similarity NPD8297 Approved
0.6063 Remote Similarity NPD6882 Approved
0.6061 Remote Similarity NPD7503 Approved
0.605 Remote Similarity NPD7902 Approved
0.6048 Remote Similarity NPD8140 Approved
0.6048 Remote Similarity NPD8307 Discontinued
0.6038 Remote Similarity NPD3702 Approved
0.6032 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6016 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6016 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6 Remote Similarity NPD6009 Approved
0.5985 Remote Similarity NPD6319 Approved
0.5962 Remote Similarity NPD2687 Approved
0.5962 Remote Similarity NPD2686 Approved
0.5962 Remote Similarity NPD2254 Approved
0.5952 Remote Similarity NPD8306 Approved
0.5952 Remote Similarity NPD8305 Approved
0.594 Remote Similarity NPD6015 Approved
0.594 Remote Similarity NPD6016 Approved
0.5906 Remote Similarity NPD8087 Discontinued
0.5905 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5905 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5897 Remote Similarity NPD7515 Phase 2
0.5896 Remote Similarity NPD5988 Approved
0.5891 Remote Similarity NPD4632 Approved
0.5865 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5865 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5865 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5849 Remote Similarity NPD3181 Approved
0.584 Remote Similarity NPD7128 Approved
0.584 Remote Similarity NPD6402 Approved
0.584 Remote Similarity NPD5739 Approved
0.584 Remote Similarity NPD6675 Approved
0.5839 Remote Similarity NPD8074 Phase 3
0.5827 Remote Similarity NPD6373 Approved
0.5827 Remote Similarity NPD6372 Approved
0.5798 Remote Similarity NPD7900 Approved
0.5798 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5794 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5755 Remote Similarity NPD5777 Approved
0.575 Remote Similarity NPD7991 Discontinued
0.5748 Remote Similarity NPD7320 Approved
0.5748 Remote Similarity NPD6881 Approved
0.5748 Remote Similarity NPD6899 Approved
0.5746 Remote Similarity NPD8346 Approved
0.5746 Remote Similarity NPD8345 Approved
0.5746 Remote Similarity NPD8347 Approved
0.5738 Remote Similarity NPD7638 Approved
0.5736 Remote Similarity NPD6650 Approved
0.5736 Remote Similarity NPD6649 Approved
0.5736 Remote Similarity NPD8130 Phase 1
0.5735 Remote Similarity NPD6067 Discontinued
0.5691 Remote Similarity NPD7640 Approved
0.5691 Remote Similarity NPD8418 Phase 2
0.5691 Remote Similarity NPD7639 Approved
0.5686 Remote Similarity NPD7909 Approved
0.5683 Remote Similarity NPD6033 Approved
0.5669 Remote Similarity NPD5697 Approved
0.5669 Remote Similarity NPD5701 Approved
0.566 Remote Similarity NPD4245 Approved
0.566 Remote Similarity NPD4244 Approved
0.5659 Remote Similarity NPD6883 Approved
0.5659 Remote Similarity NPD7290 Approved
0.5659 Remote Similarity NPD7102 Approved
0.562 Remote Similarity NPD7604 Phase 2
0.5619 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5619 Remote Similarity NPD5360 Phase 3
0.5615 Remote Similarity NPD6869 Approved
0.5615 Remote Similarity NPD6847 Approved
0.5615 Remote Similarity NPD6617 Approved
0.5612 Remote Similarity NPD8448 Approved
0.5607 Remote Similarity NPD6081 Approved
0.5603 Remote Similarity NPD8391 Approved
0.5603 Remote Similarity NPD8390 Approved
0.5603 Remote Similarity NPD8392 Approved
0.56 Remote Similarity NPD8300 Approved
0.56 Remote Similarity NPD8301 Approved
0.56 Remote Similarity NPD7632 Discontinued

  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