Structure

Physi-Chem Properties

Molecular Weight:  884.48
Volume:  856.665
LogP:  2.771
LogD:  1.725
LogS:  -3.633
# Rotatable Bonds:  7
TPSA:  255.91
# H-Bond Aceptor:  17
# H-Bond Donor:  9
# Rings:  9
# Heavy Atoms:  17

MedChem Properties

QED Drug-Likeness Score:  0.157
Synthetic Accessibility Score:  6.793
Fsp3:  0.956
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:  -5.972
MDCK Permeability:  0.00020083218987565488
Pgp-inhibitor:  0.55
Pgp-substrate:  0.995
Human Intestinal Absorption (HIA):  0.958
20% Bioavailability (F20%):  0.007
30% Bioavailability (F30%):  0.922

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.022
Plasma Protein Binding (PPB):  74.78292083740234%
Volume Distribution (VD):  0.131
Pgp-substrate:  7.293752670288086%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.927
CYP2C19-inhibitor:  0.005
CYP2C19-substrate:  0.355
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.003
CYP2D6-inhibitor:  0.002
CYP2D6-substrate:  0.077
CYP3A4-inhibitor:  0.044
CYP3A4-substrate:  0.02

ADMET: Excretion

Clearance (CL):  0.549
Half-life (T1/2):  0.736

ADMET: Toxicity

hERG Blockers:  0.848
Human Hepatotoxicity (H-HT):  0.195
Drug-inuced Liver Injury (DILI):  0.038
AMES Toxicity:  0.158
Rat Oral Acute Toxicity:  0.343
Maximum Recommended Daily Dose:  0.172
Skin Sensitization:  0.941
Carcinogencity:  0.351
Eye Corrosion:  0.003
Eye Irritation:  0.009
Respiratory Toxicity:  0.981

Download Data

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

  Natural Product: NPC124677

Natural Product ID:  NPC124677
Common Name*:   NABPSKKFOWENEB-KUYDPMQHSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  NABPSKKFOWENEB-KUYDPMQHSA-N
Standard InCHI:  InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-35(52)33(50)31(48)21(3)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-/m1/s1
SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL501681
PubChem CID:   21626520
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0001013] Steroidal glycosides
          • [CHEMONTID:0002364] Steroidal 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
NPO24065 Dracaena surculosa Species Teiidae Eukaryota n.a. n.a. n.a. PMID[11000027]
NPO636 Heloniopsis orientalis Species Melanthiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24065 Dracaena surculosa Species Teiidae 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
NPT116 Cell Line HL-60 Homo sapiens IC50 = 4.2 ug.mL-1 PMID[534009]

☑ 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 NPC124677 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 NPC477028
1.0 High Similarity NPC477032
0.9806 High Similarity NPC13193
0.9804 High Similarity NPC46190
0.9804 High Similarity NPC150372
0.9804 High Similarity NPC6806
0.9804 High Similarity NPC309278
0.9804 High Similarity NPC475333
0.9804 High Similarity NPC470433
0.9804 High Similarity NPC73243
0.9804 High Similarity NPC102016
0.9804 High Similarity NPC40440
0.9804 High Similarity NPC475550
0.9804 High Similarity NPC95051
0.9804 High Similarity NPC249265
0.9804 High Similarity NPC208383
0.9804 High Similarity NPC300557
0.9804 High Similarity NPC218571
0.9804 High Similarity NPC22779
0.9804 High Similarity NPC244086
0.9804 High Similarity NPC224098
0.9804 High Similarity NPC171073
0.9804 High Similarity NPC42482
0.9804 High Similarity NPC232054
0.9804 High Similarity NPC248746
0.9804 High Similarity NPC194207
0.9804 High Similarity NPC477809
0.9804 High Similarity NPC84956
0.9714 High Similarity NPC167183
0.9714 High Similarity NPC32707
0.9712 High Similarity NPC254255
0.9709 High Similarity NPC477811
0.9709 High Similarity NPC269297
0.9709 High Similarity NPC222202
0.9709 High Similarity NPC87998
0.9709 High Similarity NPC224314
0.9709 High Similarity NPC23808
0.9706 High Similarity NPC98696
0.9623 High Similarity NPC477031
0.9619 High Similarity NPC79900
0.9615 High Similarity NPC197231
0.9615 High Similarity NPC475247
0.9615 High Similarity NPC476547
0.9615 High Similarity NPC294129
0.9608 High Similarity NPC283829
0.9608 High Similarity NPC113044
0.9608 High Similarity NPC14704
0.9608 High Similarity NPC94272
0.9608 High Similarity NPC230507
0.9608 High Similarity NPC470432
0.9608 High Similarity NPC305423
0.9608 High Similarity NPC161676
0.9528 High Similarity NPC477810
0.9524 High Similarity NPC244431
0.9524 High Similarity NPC31896
0.9524 High Similarity NPC263359
0.9524 High Similarity NPC32361
0.9524 High Similarity NPC19888
0.9524 High Similarity NPC210569
0.9524 High Similarity NPC42171
0.9519 High Similarity NPC247037
0.951 High Similarity NPC474569
0.951 High Similarity NPC181845
0.9434 High Similarity NPC469347
0.9434 High Similarity NPC469348
0.9423 High Similarity NPC475670
0.9423 High Similarity NPC306131
0.9423 High Similarity NPC477026
0.9423 High Similarity NPC70204
0.9423 High Similarity NPC477027
0.9346 High Similarity NPC477808
0.9346 High Similarity NPC11548
0.934 High Similarity NPC308140
0.9333 High Similarity NPC141433
0.9327 High Similarity NPC476538
0.9327 High Similarity NPC476540
0.9327 High Similarity NPC476539
0.9327 High Similarity NPC476541
0.932 High Similarity NPC309448
0.932 High Similarity NPC26798
0.9259 High Similarity NPC63609
0.9259 High Similarity NPC477029
0.9259 High Similarity NPC477030
0.9252 High Similarity NPC476546
0.9252 High Similarity NPC476693
0.9245 High Similarity NPC470748
0.9238 High Similarity NPC302057
0.9231 High Similarity NPC226642
0.9231 High Similarity NPC190395
0.9174 High Similarity NPC477807
0.9167 High Similarity NPC208832
0.9159 High Similarity NPC112274
0.9143 High Similarity NPC220427
0.9135 High Similarity NPC473476
0.9135 High Similarity NPC242748
0.9135 High Similarity NPC473923
0.9074 High Similarity NPC307642
0.9074 High Similarity NPC51154
0.9074 High Similarity NPC476671
0.9065 High Similarity NPC13190
0.9057 High Similarity NPC476835
0.9048 High Similarity NPC63368
0.9048 High Similarity NPC208650
0.9048 High Similarity NPC14946
0.9038 High Similarity NPC470885
0.9038 High Similarity NPC221562
0.9038 High Similarity NPC187400
0.9029 High Similarity NPC272015
0.9009 High Similarity NPC195560
0.9009 High Similarity NPC229962
0.9 High Similarity NPC20979
0.8962 High Similarity NPC6931
0.8962 High Similarity NPC295980
0.8962 High Similarity NPC180183
0.8962 High Similarity NPC246124
0.8962 High Similarity NPC159005
0.8952 High Similarity NPC152584
0.8952 High Similarity NPC127801
0.8952 High Similarity NPC69737
0.8952 High Similarity NPC208594
0.8952 High Similarity NPC194842
0.8952 High Similarity NPC160816
0.8952 High Similarity NPC269627
0.8952 High Similarity NPC208477
0.8942 High Similarity NPC475701
0.8938 High Similarity NPC43842
0.8929 High Similarity NPC198325
0.8929 High Similarity NPC207243
0.8929 High Similarity NPC50689
0.8929 High Similarity NPC233391
0.8919 High Similarity NPC475357
0.8919 High Similarity NPC10366
0.8919 High Similarity NPC476692
0.8919 High Similarity NPC476691
0.8909 High Similarity NPC148965
0.8868 High Similarity NPC181467
0.8868 High Similarity NPC473469
0.886 High Similarity NPC202261
0.886 High Similarity NPC295133
0.886 High Similarity NPC257207
0.886 High Similarity NPC106589
0.8857 High Similarity NPC474464
0.885 High Similarity NPC249553
0.885 High Similarity NPC182900
0.885 High Similarity NPC476544
0.885 High Similarity NPC476543
0.885 High Similarity NPC476545
0.8839 High Similarity NPC473633
0.8839 High Similarity NPC476085
0.8835 High Similarity NPC282669
0.8829 High Similarity NPC476690
0.8829 High Similarity NPC100048
0.8824 High Similarity NPC473890
0.8824 High Similarity NPC243728
0.8785 High Similarity NPC7213
0.8785 High Similarity NPC125324
0.8785 High Similarity NPC128123
0.8785 High Similarity NPC49032
0.8785 High Similarity NPC51172
0.8774 High Similarity NPC474015
0.8772 High Similarity NPC15918
0.8772 High Similarity NPC305771
0.8772 High Similarity NPC94072
0.8772 High Similarity NPC169816
0.8762 High Similarity NPC213190
0.8762 High Similarity NPC131479
0.8762 High Similarity NPC157659
0.8762 High Similarity NPC31907
0.8762 High Similarity NPC245280
0.8762 High Similarity NPC189852
0.8762 High Similarity NPC286969
0.8762 High Similarity NPC114874
0.8762 High Similarity NPC155010
0.8762 High Similarity NPC472252
0.8762 High Similarity NPC16520
0.8762 High Similarity NPC8039
0.8762 High Similarity NPC211879
0.8762 High Similarity NPC120123
0.8762 High Similarity NPC473020
0.8761 High Similarity NPC475187
0.8761 High Similarity NPC473566
0.8761 High Similarity NPC475358
0.875 High Similarity NPC475403
0.875 High Similarity NPC160888
0.8739 High Similarity NPC146652
0.8739 High Similarity NPC279638
0.8738 High Similarity NPC158088
0.8727 High Similarity NPC144068
0.8716 High Similarity NPC114188
0.8716 High Similarity NPC92710
0.8704 High Similarity NPC250089
0.8704 High Similarity NPC14630
0.8704 High Similarity NPC151134
0.8704 High Similarity NPC157530
0.8696 High Similarity NPC160084
0.8696 High Similarity NPC256983
0.8679 High Similarity NPC165033
0.8679 High Similarity NPC471111
0.8679 High Similarity NPC475365
0.8679 High Similarity NPC273879

  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 NPC124677 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
0.8276 Intermediate Similarity NPD8377 Approved
0.8276 Intermediate Similarity NPD8294 Approved
0.8205 Intermediate Similarity NPD8380 Approved
0.8205 Intermediate Similarity NPD8379 Approved
0.8205 Intermediate Similarity NPD8335 Approved
0.8205 Intermediate Similarity NPD8296 Approved
0.8205 Intermediate Similarity NPD8378 Approved
0.8205 Intermediate Similarity NPD8033 Approved
0.8077 Intermediate Similarity NPD8171 Discontinued
0.8065 Intermediate Similarity NPD8450 Suspended
0.7984 Intermediate Similarity NPD8449 Approved
0.7857 Intermediate Similarity NPD6412 Phase 2
0.7797 Intermediate Similarity NPD7327 Approved
0.7797 Intermediate Similarity NPD7328 Approved
0.7759 Intermediate Similarity NPD8133 Approved
0.7731 Intermediate Similarity NPD7516 Approved
0.7603 Intermediate Similarity NPD7503 Approved
0.7398 Intermediate Similarity NPD6370 Approved
0.7381 Intermediate Similarity NPD7736 Approved
0.7368 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD7507 Approved
0.7302 Intermediate Similarity NPD8293 Discontinued
0.7236 Intermediate Similarity NPD6054 Approved
0.7236 Intermediate Similarity NPD6059 Approved
0.7188 Intermediate Similarity NPD7319 Approved
0.7119 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD8328 Phase 3
0.704 Intermediate Similarity NPD6015 Approved
0.704 Intermediate Similarity NPD6016 Approved
0.7008 Intermediate Similarity NPD7492 Approved
0.6992 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6984 Remote Similarity NPD5988 Approved
0.6953 Remote Similarity NPD6616 Approved
0.6944 Remote Similarity NPD7524 Approved
0.6929 Remote Similarity NPD6067 Discontinued
0.6923 Remote Similarity NPD6928 Phase 2
0.6905 Remote Similarity NPD8515 Approved
0.6905 Remote Similarity NPD8516 Approved
0.6905 Remote Similarity NPD8517 Approved
0.6899 Remote Similarity NPD7078 Approved
0.6891 Remote Similarity NPD6686 Approved
0.6863 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6822 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6789 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6772 Remote Similarity NPD8513 Phase 3
0.6765 Remote Similarity NPD7339 Approved
0.6765 Remote Similarity NPD6942 Approved
0.6762 Remote Similarity NPD7525 Registered
0.6729 Remote Similarity NPD6695 Phase 3
0.6721 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6033 Approved
0.6693 Remote Similarity NPD6319 Approved
0.6667 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD6882 Approved
0.6636 Remote Similarity NPD7750 Discontinued
0.6587 Remote Similarity NPD6009 Approved
0.6538 Remote Similarity NPD6933 Approved
0.6509 Remote Similarity NPD7645 Phase 2
0.6505 Remote Similarity NPD4784 Approved
0.6505 Remote Similarity NPD4785 Approved
0.6503 Remote Similarity NPD7625 Phase 1
0.6493 Remote Similarity NPD5956 Approved
0.6491 Remote Similarity NPD6399 Phase 3
0.648 Remote Similarity NPD4632 Approved
0.6475 Remote Similarity NPD7320 Approved
0.6471 Remote Similarity NPD4243 Approved
0.6449 Remote Similarity NPD6931 Approved
0.6449 Remote Similarity NPD6930 Phase 2
0.6446 Remote Similarity NPD6008 Approved
0.6446 Remote Similarity NPD6675 Approved
0.6446 Remote Similarity NPD7128 Approved
0.6446 Remote Similarity NPD6402 Approved
0.6446 Remote Similarity NPD5739 Approved
0.6423 Remote Similarity NPD6372 Approved
0.6423 Remote Similarity NPD6373 Approved
0.641 Remote Similarity NPD6083 Phase 2
0.641 Remote Similarity NPD6084 Phase 2
0.6371 Remote Similarity NPD4634 Approved
0.6364 Remote Similarity NPD4786 Approved
0.6356 Remote Similarity NPD7638 Approved
0.6355 Remote Similarity NPD6929 Approved
0.6346 Remote Similarity NPD6926 Approved
0.6346 Remote Similarity NPD6924 Approved
0.6341 Remote Similarity NPD6881 Approved
0.6341 Remote Similarity NPD6899 Approved
0.6321 Remote Similarity NPD6932 Approved
0.632 Remote Similarity NPD8130 Phase 1
0.632 Remote Similarity NPD6649 Approved
0.632 Remote Similarity NPD6650 Approved
0.6303 Remote Similarity NPD7639 Approved
0.6303 Remote Similarity NPD7640 Approved
0.6296 Remote Similarity NPD4748 Discontinued
0.6271 Remote Similarity NPD4755 Approved
0.6261 Remote Similarity NPD7087 Discontinued
0.626 Remote Similarity NPD5701 Approved
0.626 Remote Similarity NPD5697 Approved
0.624 Remote Similarity NPD7102 Approved
0.624 Remote Similarity NPD7290 Approved
0.624 Remote Similarity NPD6883 Approved
0.6239 Remote Similarity NPD7991 Discontinued
0.6228 Remote Similarity NPD4753 Phase 2
0.6228 Remote Similarity NPD6051 Approved
0.6207 Remote Similarity NPD4202 Approved
0.6204 Remote Similarity NPD6683 Phase 2
0.6202 Remote Similarity NPD7115 Discovery
0.619 Remote Similarity NPD6847 Approved
0.619 Remote Similarity NPD6869 Approved
0.619 Remote Similarity NPD6617 Approved
0.6182 Remote Similarity NPD3667 Approved
0.6168 Remote Similarity NPD6925 Approved
0.6168 Remote Similarity NPD5776 Phase 2
0.6167 Remote Similarity NPD5286 Approved
0.6167 Remote Similarity NPD4700 Approved
0.6167 Remote Similarity NPD4696 Approved
0.6167 Remote Similarity NPD5285 Approved
0.6165 Remote Similarity NPD7604 Phase 2
0.6161 Remote Similarity NPD6893 Approved
0.616 Remote Similarity NPD6014 Approved
0.616 Remote Similarity NPD6013 Approved
0.616 Remote Similarity NPD6012 Approved
0.6147 Remote Similarity NPD7514 Phase 3
0.6142 Remote Similarity NPD6053 Discontinued
0.6136 Remote Similarity NPD5983 Phase 2
0.6132 Remote Similarity NPD4190 Phase 3
0.6132 Remote Similarity NPD5275 Approved
0.6116 Remote Similarity NPD4159 Approved
0.6111 Remote Similarity NPD7145 Approved
0.6102 Remote Similarity NPD5695 Phase 3
0.6083 Remote Similarity NPD5696 Approved
0.608 Remote Similarity NPD6011 Approved
0.6074 Remote Similarity NPD6336 Discontinued
0.6071 Remote Similarity NPD3133 Approved
0.6071 Remote Similarity NPD3665 Phase 1
0.6071 Remote Similarity NPD3666 Approved
0.6066 Remote Similarity NPD4633 Approved
0.6066 Remote Similarity NPD5224 Approved
0.6066 Remote Similarity NPD5225 Approved
0.6066 Remote Similarity NPD5226 Approved
0.6066 Remote Similarity NPD5211 Phase 2
0.6063 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6055 Remote Similarity NPD4195 Approved
0.6048 Remote Similarity NPD4768 Approved
0.6048 Remote Similarity NPD4767 Approved
0.6017 Remote Similarity NPD7748 Approved
0.6016 Remote Similarity NPD5174 Approved
0.6016 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD6903 Approved
0.6 Remote Similarity NPD7509 Discontinued
0.6 Remote Similarity NPD7902 Approved
0.6 Remote Similarity NPD7151 Approved
0.6 Remote Similarity NPD7332 Phase 2
0.6 Remote Similarity NPD7152 Approved
0.6 Remote Similarity NPD7150 Approved
0.6 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5985 Remote Similarity NPD8336 Approved
0.5985 Remote Similarity NPD8337 Approved
0.5984 Remote Similarity NPD5223 Approved
0.5983 Remote Similarity NPD8034 Phase 2
0.5983 Remote Similarity NPD8035 Phase 2
0.5983 Remote Similarity NPD7637 Suspended
0.5968 Remote Similarity NPD5141 Approved
0.5966 Remote Similarity NPD5210 Approved
0.5966 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5966 Remote Similarity NPD4629 Approved
0.5965 Remote Similarity NPD6684 Approved
0.5965 Remote Similarity NPD7334 Approved
0.5965 Remote Similarity NPD7521 Approved
0.5965 Remote Similarity NPD7146 Approved
0.5965 Remote Similarity NPD6409 Approved
0.5965 Remote Similarity NPD5330 Approved
0.5962 Remote Similarity NPD6923 Approved
0.5962 Remote Similarity NPD6922 Approved
0.5952 Remote Similarity NPD4730 Approved
0.5952 Remote Similarity NPD4729 Approved
0.595 Remote Similarity NPD8029 Clinical (unspecified phase)
0.595 Remote Similarity NPD4225 Approved
0.5948 Remote Similarity NPD5328 Approved
0.5946 Remote Similarity NPD6902 Approved
0.5946 Remote Similarity NPD6898 Phase 1
0.5912 Remote Similarity NPD8074 Phase 3
0.5906 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5905 Remote Similarity NPD7144 Approved
0.5905 Remote Similarity NPD7143 Approved
0.5897 Remote Similarity NPD3168 Discontinued
0.5893 Remote Similarity NPD4221 Approved
0.5893 Remote Similarity NPD4223 Phase 3
0.5888 Remote Similarity NPD1811 Approved
0.5888 Remote Similarity NPD1810 Approved
0.5887 Remote Similarity NPD4754 Approved
0.5878 Remote Similarity NPD6274 Approved
0.5877 Remote Similarity NPD5329 Approved
0.5873 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5865 Remote Similarity NPD7101 Approved
0.5865 Remote Similarity NPD7100 Approved
0.5865 Remote Similarity NPD4522 Approved
0.5859 Remote Similarity NPD5247 Approved
0.5859 Remote Similarity NPD5251 Approved
0.5859 Remote Similarity NPD5250 Approved
0.5859 Remote Similarity NPD5249 Phase 3
0.5859 Remote Similarity NPD5248 Approved

  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