Structure

Physi-Chem Properties

Molecular Weight:  1602.73
Volume:  1488.685
LogP:  0.086
LogD:  0.508
LogS:  -2.46
# Rotatable Bonds:  19
TPSA:  589.58
# H-Bond Aceptor:  38
# H-Bond Donor:  21
# Rings:  13
# Heavy Atoms:  38

MedChem Properties

QED Drug-Likeness Score:  0.034
Synthetic Accessibility Score:  7.227
Fsp3:  0.959
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.195
MDCK Permeability:  0.000619930331595242
Pgp-inhibitor:  0.001
Pgp-substrate:  1.0
Human Intestinal Absorption (HIA):  1.0
20% Bioavailability (F20%):  0.009
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.356
Plasma Protein Binding (PPB):  47.05839157104492%
Volume Distribution (VD):  -0.679
Pgp-substrate:  21.04588508605957%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.018
CYP2C19-inhibitor:  0.0
CYP2C19-substrate:  0.043
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.0
CYP2D6-inhibitor:  0.0
CYP2D6-substrate:  0.024
CYP3A4-inhibitor:  0.006
CYP3A4-substrate:  0.0

ADMET: Excretion

Clearance (CL):  -2.018
Half-life (T1/2):  0.757

ADMET: Toxicity

hERG Blockers:  0.171
Human Hepatotoxicity (H-HT):  0.081
Drug-inuced Liver Injury (DILI):  0.019
AMES Toxicity:  0.049
Rat Oral Acute Toxicity:  0.073
Maximum Recommended Daily Dose:  0.833
Skin Sensitization:  0.846
Carcinogencity:  0.009
Eye Corrosion:  0.003
Eye Irritation:  0.012
Respiratory Toxicity:  0.054

Download Data

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

  Natural Product: NPC8524

Natural Product ID:  NPC8524
Common Name*:   ZZIUZRZKFUITDR-RBXMMOPWSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  ZZIUZRZKFUITDR-RBXMMOPWSA-N
Standard InCHI:  InChI=1S/C73H118O38/c1-26-54(106-62-53(94)55(33(79)24-99-62)107-59-48(89)40(81)29(75)20-96-59)52(93)58(109-61-50(91)42(83)31(77)22-98-61)65(102-26)110-57-47(88)44(85)34(19-74)103-66(57)111-67(95)73-16-15-68(2,3)17-28(73)27-9-10-37-70(6)13-12-39(69(4,5)36(70)11-14-71(37,7)72(27,8)18-38(73)80)105-63-51(92)46(87)45(86)35(104-63)25-101-64-56(43(84)32(78)23-100-64)108-60-49(90)41(82)30(76)21-97-60/h9,26,28-66,74-94H,10-25H2,1-8H3/t26-,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+,54-,55-,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71+,72+,73+/m0/s1
SMILES:  C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL3357155
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0002049] Terpene glycosides
          • [CHEMONTID:0001580] Triterpene glycosides
            • [CHEMONTID:0002358] Triterpene saponins

*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
NPO20608 Gleditsia sinensis Species Fabaceae Eukaryota anomalous fruits n.a. n.a. PMID[25442304]
NPO20608 Gleditsia sinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20608 Gleditsia sinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20608 Gleditsia sinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20608 Gleditsia sinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20608 Gleditsia sinensis Species Fabaceae 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
NPT380 Cell Line U-251 Homo sapiens Activity = 93.58 % PMID[506190]
NPT76 Cell Line C6 Rattus norvegicus Activity = 81.56 % PMID[506190]

☑ 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 NPC8524 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
1.0 High Similarity NPC475209
1.0 High Similarity NPC473452
1.0 High Similarity NPC123522
1.0 High Similarity NPC191827
1.0 High Similarity NPC309223
1.0 High Similarity NPC475514
1.0 High Similarity NPC33012
1.0 High Similarity NPC104137
1.0 High Similarity NPC470876
1.0 High Similarity NPC102505
1.0 High Similarity NPC85154
1.0 High Similarity NPC69811
1.0 High Similarity NPC286457
1.0 High Similarity NPC220160
0.9907 High Similarity NPC237191
0.9907 High Similarity NPC288205
0.9907 High Similarity NPC26626
0.9907 High Similarity NPC75287
0.9907 High Similarity NPC305267
0.9907 High Similarity NPC476992
0.9907 High Similarity NPC51465
0.9817 High Similarity NPC471577
0.9817 High Similarity NPC473386
0.9815 High Similarity NPC475119
0.9815 High Similarity NPC471580
0.9815 High Similarity NPC473824
0.9813 High Similarity NPC202828
0.9813 High Similarity NPC294453
0.9813 High Similarity NPC309907
0.9813 High Similarity NPC70809
0.9813 High Similarity NPC65105
0.9813 High Similarity NPC204414
0.9813 High Similarity NPC4328
0.9813 High Similarity NPC41061
0.9813 High Similarity NPC469782
0.9813 High Similarity NPC298034
0.9813 High Similarity NPC475160
0.9813 High Similarity NPC161717
0.9813 High Similarity NPC100639
0.9813 High Similarity NPC475140
0.9813 High Similarity NPC119592
0.9813 High Similarity NPC54636
0.9813 High Similarity NPC475486
0.9813 High Similarity NPC43550
0.9813 High Similarity NPC57484
0.9813 High Similarity NPC224381
0.9813 High Similarity NPC79643
0.9813 High Similarity NPC305981
0.9813 High Similarity NPC227551
0.9813 High Similarity NPC60557
0.9813 High Similarity NPC164389
0.9813 High Similarity NPC471550
0.9813 High Similarity NPC250247
0.9813 High Similarity NPC473714
0.9813 High Similarity NPC261506
0.9813 High Similarity NPC71065
0.9813 High Similarity NPC471385
0.9813 High Similarity NPC67857
0.9813 High Similarity NPC476068
0.9813 High Similarity NPC236638
0.9813 High Similarity NPC293330
0.9813 High Similarity NPC76972
0.9813 High Similarity NPC123199
0.9727 High Similarity NPC476991
0.9725 High Similarity NPC473459
0.9722 High Similarity NPC37134
0.9722 High Similarity NPC291903
0.972 High Similarity NPC46665
0.972 High Similarity NPC241909
0.972 High Similarity NPC475287
0.972 High Similarity NPC174720
0.972 High Similarity NPC475467
0.972 High Similarity NPC323341
0.972 High Similarity NPC133818
0.972 High Similarity NPC151543
0.972 High Similarity NPC309714
0.972 High Similarity NPC166422
0.972 High Similarity NPC473826
0.972 High Similarity NPC114287
0.972 High Similarity NPC114304
0.972 High Similarity NPC295823
0.972 High Similarity NPC155410
0.972 High Similarity NPC251263
0.972 High Similarity NPC219180
0.972 High Similarity NPC192600
0.964 High Similarity NPC51099
0.964 High Similarity NPC293031
0.964 High Similarity NPC68767
0.964 High Similarity NPC275225
0.9636 High Similarity NPC51564
0.9636 High Similarity NPC135849
0.9636 High Similarity NPC25663
0.9636 High Similarity NPC207738
0.9633 High Similarity NPC185466
0.9633 High Similarity NPC300419
0.9633 High Similarity NPC136768
0.9633 High Similarity NPC110633
0.9633 High Similarity NPC323359
0.9633 High Similarity NPC148417
0.9626 High Similarity NPC104400
0.9626 High Similarity NPC471383
0.9626 High Similarity NPC104071
0.9626 High Similarity NPC324875
0.9626 High Similarity NPC276093
0.9626 High Similarity NPC109079
0.9626 High Similarity NPC79718
0.9626 High Similarity NPC475504
0.9626 High Similarity NPC257468
0.9626 High Similarity NPC101744
0.9626 High Similarity NPC473373
0.9626 High Similarity NPC80843
0.9626 High Similarity NPC1046
0.9626 High Similarity NPC292677
0.9626 High Similarity NPC10320
0.9626 High Similarity NPC139044
0.9626 High Similarity NPC469946
0.9626 High Similarity NPC102439
0.9626 High Similarity NPC475516
0.955 High Similarity NPC142151
0.955 High Similarity NPC267694
0.955 High Similarity NPC110385
0.955 High Similarity NPC144644
0.955 High Similarity NPC37860
0.955 High Similarity NPC153673
0.9545 High Similarity NPC105800
0.9545 High Similarity NPC470514
0.9545 High Similarity NPC232237
0.9545 High Similarity NPC36831
0.9545 High Similarity NPC470513
0.9541 High Similarity NPC471384
0.9541 High Similarity NPC161674
0.9537 High Similarity NPC134835
0.9537 High Similarity NPC473343
0.9537 High Similarity NPC238935
0.9537 High Similarity NPC258885
0.9537 High Similarity NPC475208
0.9537 High Similarity NPC150400
0.9537 High Similarity NPC124296
0.9537 High Similarity NPC96641
0.9537 High Similarity NPC163183
0.9537 High Similarity NPC73318
0.9533 High Similarity NPC31839
0.9533 High Similarity NPC164419
0.9469 High Similarity NPC258617
0.9469 High Similarity NPC302543
0.9469 High Similarity NPC283417
0.9469 High Similarity NPC200049
0.9459 High Similarity NPC477464
0.9455 High Similarity NPC68175
0.9444 High Similarity NPC473383
0.9444 High Similarity NPC139894
0.9444 High Similarity NPC48249
0.9439 High Similarity NPC136877
0.9439 High Similarity NPC56713
0.9439 High Similarity NPC475296
0.9439 High Similarity NPC59804
0.9439 High Similarity NPC90856
0.9439 High Similarity NPC174679
0.9439 High Similarity NPC279554
0.9439 High Similarity NPC242611
0.9439 High Similarity NPC270667
0.9439 High Similarity NPC474589
0.9439 High Similarity NPC29069
0.9439 High Similarity NPC164194
0.9439 High Similarity NPC127056
0.9386 High Similarity NPC33068
0.9381 High Similarity NPC131469
0.9381 High Similarity NPC475591
0.9381 High Similarity NPC21691
0.9381 High Similarity NPC313110
0.9381 High Similarity NPC4749
0.9381 High Similarity NPC80986
0.9381 High Similarity NPC187290
0.9381 High Similarity NPC10607
0.9381 High Similarity NPC236870
0.9375 High Similarity NPC473645
0.9375 High Similarity NPC268184
0.9369 High Similarity NPC475899
0.9364 High Similarity NPC160415
0.9364 High Similarity NPC58448
0.9352 High Similarity NPC30397
0.9352 High Similarity NPC108748
0.9352 High Similarity NPC211798
0.9352 High Similarity NPC179434
0.9352 High Similarity NPC235841
0.9352 High Similarity NPC473481
0.9352 High Similarity NPC297208
0.9346 High Similarity NPC57362
0.9346 High Similarity NPC167383
0.9346 High Similarity NPC204407
0.9346 High Similarity NPC237503
0.9346 High Similarity NPC306746
0.9304 High Similarity NPC475368
0.9304 High Similarity NPC470218
0.9298 High Similarity NPC257211
0.9292 High Similarity NPC11242
0.9292 High Similarity NPC187618
0.9292 High Similarity NPC86222
0.9292 High Similarity NPC222580
0.9292 High Similarity NPC302887

  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 NPC8524 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
0.8966 High Similarity NPD8328 Phase 3
0.8772 High Similarity NPD8295 Clinical (unspecified phase)
0.8482 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8348 Intermediate Similarity NPD8133 Approved
0.7869 Intermediate Similarity NPD8516 Approved
0.7869 Intermediate Similarity NPD8515 Approved
0.7869 Intermediate Similarity NPD8517 Approved
0.7826 Intermediate Similarity NPD6412 Phase 2
0.7787 Intermediate Similarity NPD8294 Approved
0.7787 Intermediate Similarity NPD8377 Approved
0.7759 Intermediate Similarity NPD6686 Approved
0.7724 Intermediate Similarity NPD8513 Phase 3
0.7724 Intermediate Similarity NPD8378 Approved
0.7724 Intermediate Similarity NPD8296 Approved
0.7724 Intermediate Similarity NPD8379 Approved
0.7724 Intermediate Similarity NPD8380 Approved
0.7724 Intermediate Similarity NPD8335 Approved
0.7717 Intermediate Similarity NPD7319 Approved
0.7638 Intermediate Similarity NPD7736 Approved
0.7636 Intermediate Similarity NPD7748 Approved
0.7619 Intermediate Similarity NPD7507 Approved
0.7589 Intermediate Similarity NPD7902 Approved
0.7581 Intermediate Similarity NPD8033 Approved
0.7455 Intermediate Similarity NPD7515 Phase 2
0.7422 Intermediate Similarity NPD8293 Discontinued
0.7339 Intermediate Similarity NPD7327 Approved
0.7339 Intermediate Similarity NPD7328 Approved
0.7321 Intermediate Similarity NPD7900 Approved
0.7321 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD7516 Approved
0.7273 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6370 Approved
0.7203 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD7503 Approved
0.7132 Intermediate Similarity NPD7492 Approved
0.7087 Intermediate Similarity NPD6054 Approved
0.7087 Intermediate Similarity NPD6059 Approved
0.7087 Intermediate Similarity NPD6319 Approved
0.7077 Intermediate Similarity NPD6616 Approved
0.7025 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD7078 Approved
0.6991 Remote Similarity NPD8035 Phase 2
0.6991 Remote Similarity NPD8034 Phase 2
0.6935 Remote Similarity NPD6882 Approved
0.6935 Remote Similarity NPD8297 Approved
0.6923 Remote Similarity NPD7638 Approved
0.6899 Remote Similarity NPD6016 Approved
0.6899 Remote Similarity NPD6015 Approved
0.6864 Remote Similarity NPD7639 Approved
0.6864 Remote Similarity NPD7640 Approved
0.685 Remote Similarity NPD7115 Discovery
0.685 Remote Similarity NPD6009 Approved
0.6846 Remote Similarity NPD5988 Approved
0.6842 Remote Similarity NPD6411 Approved
0.6829 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6822 Remote Similarity NPD7645 Phase 2
0.6794 Remote Similarity NPD6067 Discontinued
0.6783 Remote Similarity NPD6399 Phase 3
0.6783 Remote Similarity NPD8171 Discontinued
0.6767 Remote Similarity NPD8074 Phase 3
0.6757 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6746 Remote Similarity NPD4632 Approved
0.6721 Remote Similarity NPD6402 Approved
0.6721 Remote Similarity NPD5739 Approved
0.6721 Remote Similarity NPD7128 Approved
0.6721 Remote Similarity NPD6675 Approved
0.6694 Remote Similarity NPD6372 Approved
0.6694 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6101 Approved
0.664 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6639 Remote Similarity NPD4225 Approved
0.6613 Remote Similarity NPD6881 Approved
0.6613 Remote Similarity NPD7320 Approved
0.6613 Remote Similarity NPD6899 Approved
0.6594 Remote Similarity NPD8450 Suspended
0.6593 Remote Similarity NPD6033 Approved
0.6587 Remote Similarity NPD6649 Approved
0.6587 Remote Similarity NPD6650 Approved
0.6587 Remote Similarity NPD8130 Phase 1
0.6552 Remote Similarity NPD7983 Approved
0.6532 Remote Similarity NPD5697 Approved
0.6532 Remote Similarity NPD5701 Approved
0.6522 Remote Similarity NPD8449 Approved
0.6515 Remote Similarity NPD6921 Approved
0.6508 Remote Similarity NPD7290 Approved
0.6508 Remote Similarity NPD4634 Approved
0.6508 Remote Similarity NPD6883 Approved
0.6508 Remote Similarity NPD7102 Approved
0.6496 Remote Similarity NPD5779 Approved
0.6496 Remote Similarity NPD5778 Approved
0.6466 Remote Similarity NPD46 Approved
0.6466 Remote Similarity NPD6698 Approved
0.6457 Remote Similarity NPD6847 Approved
0.6457 Remote Similarity NPD6617 Approved
0.6457 Remote Similarity NPD6869 Approved
0.6435 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6012 Approved
0.6429 Remote Similarity NPD6013 Approved
0.6429 Remote Similarity NPD6014 Approved
0.6418 Remote Similarity NPD7604 Phase 2
0.6417 Remote Similarity NPD6084 Phase 2
0.6417 Remote Similarity NPD6083 Phase 2
0.6404 Remote Similarity NPD3618 Phase 1
0.64 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6391 Remote Similarity NPD5983 Phase 2
0.6379 Remote Similarity NPD5328 Approved
0.6372 Remote Similarity NPD4786 Approved
0.635 Remote Similarity NPD8337 Approved
0.635 Remote Similarity NPD8336 Approved
0.6349 Remote Similarity NPD6011 Approved
0.6348 Remote Similarity NPD3573 Approved
0.6341 Remote Similarity NPD7632 Discontinued
0.6339 Remote Similarity NPD3667 Approved
0.6336 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6328 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6324 Remote Similarity NPD6336 Discontinued
0.632 Remote Similarity NPD6008 Approved
0.6283 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6283 Remote Similarity NPD3669 Approved
0.6281 Remote Similarity NPD4755 Approved
0.6277 Remote Similarity NPD8448 Approved
0.6271 Remote Similarity NPD6079 Approved
0.6261 Remote Similarity NPD7146 Approved
0.6261 Remote Similarity NPD5330 Approved
0.6261 Remote Similarity NPD7521 Approved
0.6261 Remote Similarity NPD6684 Approved
0.6261 Remote Similarity NPD7334 Approved
0.6261 Remote Similarity NPD6409 Approved
0.626 Remote Similarity NPD6940 Discontinued
0.6259 Remote Similarity NPD8392 Approved
0.6259 Remote Similarity NPD8391 Approved
0.6259 Remote Similarity NPD8390 Approved
0.625 Remote Similarity NPD8299 Approved
0.625 Remote Similarity NPD8340 Approved
0.625 Remote Similarity NPD8342 Approved
0.625 Remote Similarity NPD8341 Approved
0.6239 Remote Similarity NPD7285 Clinical (unspecified phase)
0.623 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6218 Remote Similarity NPD4202 Approved
0.6204 Remote Similarity NPD8451 Approved
0.6198 Remote Similarity NPD7839 Suspended
0.6179 Remote Similarity NPD5286 Approved
0.6179 Remote Similarity NPD4696 Approved
0.6179 Remote Similarity NPD5285 Approved
0.6179 Remote Similarity NPD4700 Approved
0.6176 Remote Similarity NPD7830 Approved
0.6176 Remote Similarity NPD7829 Approved
0.6174 Remote Similarity NPD7625 Phase 1
0.617 Remote Similarity NPD8338 Approved
0.6161 Remote Similarity NPD7525 Registered
0.6154 Remote Similarity NPD6903 Approved
0.6154 Remote Similarity NPD5737 Approved
0.6154 Remote Similarity NPD6672 Approved
0.6148 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6148 Remote Similarity NPD8444 Approved
0.6143 Remote Similarity NPD5956 Approved
0.6136 Remote Similarity NPD6274 Approved
0.6134 Remote Similarity NPD7637 Suspended
0.6126 Remote Similarity NPD6118 Approved
0.6126 Remote Similarity NPD6115 Approved
0.6126 Remote Similarity NPD6697 Approved
0.6126 Remote Similarity NPD6114 Approved
0.6119 Remote Similarity NPD7100 Approved
0.6119 Remote Similarity NPD7101 Approved
0.6116 Remote Similarity NPD5695 Phase 3
0.6106 Remote Similarity NPD1779 Approved
0.6106 Remote Similarity NPD1780 Approved
0.6103 Remote Similarity NPD8080 Discontinued
0.6098 Remote Similarity NPD5696 Approved
0.6087 Remote Similarity NPD3133 Approved
0.6087 Remote Similarity NPD3665 Phase 1
0.6087 Remote Similarity NPD3666 Approved
0.608 Remote Similarity NPD5224 Approved
0.608 Remote Similarity NPD5225 Approved
0.608 Remote Similarity NPD5226 Approved
0.608 Remote Similarity NPD4633 Approved
0.608 Remote Similarity NPD5211 Phase 2
0.6066 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6066 Remote Similarity NPD5222 Approved
0.6066 Remote Similarity NPD5221 Approved
0.6066 Remote Similarity NPD4697 Phase 3
0.6063 Remote Similarity NPD4767 Approved
0.6063 Remote Similarity NPD4768 Approved
0.6045 Remote Similarity NPD6335 Approved
0.6042 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6116 Phase 1
0.6032 Remote Similarity NPD5175 Approved
0.6032 Remote Similarity NPD5174 Approved
0.6029 Remote Similarity NPD6908 Approved
0.6029 Remote Similarity NPD6909 Approved
0.6016 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6016 Remote Similarity NPD5173 Approved
0.6015 Remote Similarity NPD6868 Approved
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD6371 Approved
0.6 Remote Similarity NPD5344 Discontinued
0.5984 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5984 Remote Similarity NPD5141 Approved
0.5983 Remote Similarity NPD3574 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