Structure

Physi-Chem Properties

Molecular Weight:  1030.53
Volume:  987.045
LogP:  2.293
LogD:  1.834
LogS:  -3.397
# Rotatable Bonds:  9
TPSA:  314.83
# H-Bond Aceptor:  21
# H-Bond Donor:  11
# Rings:  10
# Heavy Atoms:  21

MedChem Properties

QED Drug-Likeness Score:  0.124
Synthetic Accessibility Score:  7.263
Fsp3:  0.961
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:  -6.172
MDCK Permeability:  0.00035321543691679835
Pgp-inhibitor:  0.072
Pgp-substrate:  0.996
Human Intestinal Absorption (HIA):  0.994
20% Bioavailability (F20%):  0.005
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.015
Plasma Protein Binding (PPB):  66.69915771484375%
Volume Distribution (VD):  -0.149
Pgp-substrate:  12.337577819824219%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.294
CYP2C19-inhibitor:  0.004
CYP2C19-substrate:  0.101
CYP2C9-inhibitor:  0.0
CYP2C9-substrate:  0.002
CYP2D6-inhibitor:  0.002
CYP2D6-substrate:  0.061
CYP3A4-inhibitor:  0.017
CYP3A4-substrate:  0.008

ADMET: Excretion

Clearance (CL):  0.28
Half-life (T1/2):  0.701

ADMET: Toxicity

hERG Blockers:  0.963
Human Hepatotoxicity (H-HT):  0.164
Drug-inuced Liver Injury (DILI):  0.203
AMES Toxicity:  0.097
Rat Oral Acute Toxicity:  0.513
Maximum Recommended Daily Dose:  0.008
Skin Sensitization:  0.94
Carcinogencity:  0.248
Eye Corrosion:  0.003
Eye Irritation:  0.007
Respiratory Toxicity:  0.99

Download Data

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

  Natural Product: NPC32361

Natural Product ID:  NPC32361
Common Name*:   AVLMFKYDXZNPDW-RZOVAQDRSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  AVLMFKYDXZNPDW-RZOVAQDRSA-N
Standard InCHI:  InChI=1S/C51H82O21/c1-19-10-13-51(63-18-19)20(2)32-30(72-51)15-27-25-9-8-24-14-29(28(53)16-50(24,7)26(25)11-12-49(27,32)6)67-48-44(71-46-39(60)36(57)34(55)22(4)65-46)41(62)43(31(17-52)68-48)70-47-40(61)37(58)42(23(5)66-47)69-45-38(59)35(56)33(54)21(3)64-45/h8,19-23,25-48,52-62H,9-18H2,1-7H3/t19-,20+,21+,22+,23+,25-,26+,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-/m1/s1
SMILES:  C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL499727
PubChem CID:   10581903
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
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota leaves n.a. n.a. PMID[11170659]
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota leaves n.a. n.a. PMID[12502329]
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27323 Cestrum nocturnum Species Solanaceae 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
NPT924 Cell Line HSC-2 Homo sapiens LD50 = 5.5 ug ml-1 PMID[522473]
NPT27 Others Unspecified LD50 = 9.1 ug ml-1 PMID[522473]

☑ 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 NPC32361 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 NPC244431
1.0 High Similarity NPC210569
1.0 High Similarity NPC263359
1.0 High Similarity NPC31896
0.9904 High Similarity NPC79900
0.9903 High Similarity NPC476547
0.981 High Similarity NPC167183
0.981 High Similarity NPC32707
0.9806 High Similarity NPC87998
0.9806 High Similarity NPC269297
0.9806 High Similarity NPC23808
0.9806 High Similarity NPC224314
0.9806 High Similarity NPC477811
0.9806 High Similarity NPC222202
0.9712 High Similarity NPC13193
0.9709 High Similarity NPC232054
0.9709 High Similarity NPC208383
0.9709 High Similarity NPC194207
0.9709 High Similarity NPC102016
0.9709 High Similarity NPC475550
0.9709 High Similarity NPC95051
0.9709 High Similarity NPC300557
0.9709 High Similarity NPC248746
0.9709 High Similarity NPC218571
0.9709 High Similarity NPC46190
0.9709 High Similarity NPC244086
0.9709 High Similarity NPC477809
0.9709 High Similarity NPC309278
0.9709 High Similarity NPC6806
0.9709 High Similarity NPC475333
0.9709 High Similarity NPC22779
0.9709 High Similarity NPC73243
0.9709 High Similarity NPC171073
0.9709 High Similarity NPC224098
0.9709 High Similarity NPC470433
0.9709 High Similarity NPC249265
0.9709 High Similarity NPC84956
0.9709 High Similarity NPC150372
0.9623 High Similarity NPC477810
0.9623 High Similarity NPC208832
0.9612 High Similarity NPC98696
0.9528 High Similarity NPC476546
0.9524 High Similarity NPC475247
0.9524 High Similarity NPC294129
0.9524 High Similarity NPC477032
0.9524 High Similarity NPC477028
0.9524 High Similarity NPC124677
0.9515 High Similarity NPC470432
0.9515 High Similarity NPC230507
0.9515 High Similarity NPC305423
0.9515 High Similarity NPC14704
0.9515 High Similarity NPC161676
0.9515 High Similarity NPC283829
0.9515 High Similarity NPC113044
0.9515 High Similarity NPC94272
0.9439 High Similarity NPC477808
0.9434 High Similarity NPC308140
0.9434 High Similarity NPC42171
0.9429 High Similarity NPC247037
0.9417 High Similarity NPC181845
0.9352 High Similarity NPC477030
0.9352 High Similarity NPC477029
0.9346 High Similarity NPC307642
0.934 High Similarity NPC197231
0.9333 High Similarity NPC306131
0.9333 High Similarity NPC477027
0.9333 High Similarity NPC477026
0.9333 High Similarity NPC475670
0.9333 High Similarity NPC302057
0.9333 High Similarity NPC42482
0.9333 High Similarity NPC70204
0.9333 High Similarity NPC40440
0.9266 High Similarity NPC477807
0.9259 High Similarity NPC11548
0.9252 High Similarity NPC254255
0.9252 High Similarity NPC19888
0.9245 High Similarity NPC141433
0.9238 High Similarity NPC476538
0.9238 High Similarity NPC476540
0.9238 High Similarity NPC476541
0.9238 High Similarity NPC476539
0.9231 High Similarity NPC242748
0.9174 High Similarity NPC63609
0.9174 High Similarity NPC477031
0.9167 High Similarity NPC476693
0.9167 High Similarity NPC476671
0.9159 High Similarity NPC92710
0.9143 High Similarity NPC190395
0.9115 High Similarity NPC256983
0.9091 High Similarity NPC20979
0.9074 High Similarity NPC112274
0.9065 High Similarity NPC470867
0.9057 High Similarity NPC6931
0.9057 High Similarity NPC220427
0.9057 High Similarity NPC159005
0.9057 High Similarity NPC246124
0.9057 High Similarity NPC180183
0.9048 High Similarity NPC309448
0.9048 High Similarity NPC474569
0.9048 High Similarity NPC473923
0.9048 High Similarity NPC26798
0.9048 High Similarity NPC473476
0.9018 High Similarity NPC233391
0.9018 High Similarity NPC198325
0.9018 High Similarity NPC207243
0.9018 High Similarity NPC473566
0.9018 High Similarity NPC475358
0.8991 High Similarity NPC469347
0.8991 High Similarity NPC144068
0.8991 High Similarity NPC51154
0.8991 High Similarity NPC469348
0.8981 High Similarity NPC470748
0.8981 High Similarity NPC13190
0.8972 High Similarity NPC476835
0.8972 High Similarity NPC151134
0.8962 High Similarity NPC208650
0.8962 High Similarity NPC181467
0.8962 High Similarity NPC63368
0.8962 High Similarity NPC226642
0.8962 High Similarity NPC473469
0.8962 High Similarity NPC14946
0.8952 High Similarity NPC221562
0.8952 High Similarity NPC470885
0.8952 High Similarity NPC187400
0.8942 High Similarity NPC272015
0.8929 High Similarity NPC195560
0.8929 High Similarity NPC229962
0.8879 High Similarity NPC295980
0.8879 High Similarity NPC51172
0.8879 High Similarity NPC125324
0.8879 High Similarity NPC49032
0.8879 High Similarity NPC7213
0.8879 High Similarity NPC128123
0.8868 High Similarity NPC194842
0.8868 High Similarity NPC152584
0.8868 High Similarity NPC173859
0.8868 High Similarity NPC160816
0.8868 High Similarity NPC269627
0.8868 High Similarity NPC208477
0.8868 High Similarity NPC127801
0.8868 High Similarity NPC69737
0.8868 High Similarity NPC208594
0.8868 High Similarity NPC470512
0.886 High Similarity NPC15918
0.886 High Similarity NPC305771
0.886 High Similarity NPC169816
0.886 High Similarity NPC94072
0.8857 High Similarity NPC16573
0.885 High Similarity NPC50689
0.8839 High Similarity NPC476692
0.8839 High Similarity NPC476691
0.8839 High Similarity NPC475357
0.8839 High Similarity NPC10366
0.8829 High Similarity NPC148965
0.8807 High Similarity NPC114188
0.8796 High Similarity NPC157530
0.8796 High Similarity NPC250089
0.8796 High Similarity NPC14630
0.8785 High Similarity NPC54619
0.8783 High Similarity NPC202261
0.8783 High Similarity NPC106589
0.8774 High Similarity NPC165033
0.8774 High Similarity NPC475365
0.8774 High Similarity NPC148603
0.8774 High Similarity NPC273879
0.8772 High Similarity NPC182900
0.8772 High Similarity NPC476544
0.8772 High Similarity NPC249553
0.8772 High Similarity NPC476545
0.8772 High Similarity NPC476543
0.8762 High Similarity NPC288694
0.8762 High Similarity NPC159036
0.8762 High Similarity NPC312553
0.8761 High Similarity NPC473633
0.8761 High Similarity NPC476085
0.875 High Similarity NPC100048
0.875 High Similarity NPC282669
0.875 High Similarity NPC476690
0.8738 High Similarity NPC473890
0.8738 High Similarity NPC243728
0.8727 High Similarity NPC472716
0.8707 High Similarity NPC248202
0.8707 High Similarity NPC473505
0.8696 High Similarity NPC43842
0.8684 High Similarity NPC476670
0.8679 High Similarity NPC286969
0.8679 High Similarity NPC131479
0.8679 High Similarity NPC120123
0.8679 High Similarity NPC123796
0.8679 High Similarity NPC155010
0.8679 High Similarity NPC31907
0.8679 High Similarity NPC472252
0.8679 High Similarity NPC8039
0.8679 High Similarity NPC211879
0.8679 High Similarity NPC157659
0.8679 High Similarity NPC473020
0.8679 High Similarity NPC245280
0.8679 High Similarity NPC16520
0.8679 High Similarity NPC213190
0.8679 High Similarity NPC189852

  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 NPC32361 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
0.8205 Intermediate Similarity NPD8377 Approved
0.8205 Intermediate Similarity NPD8294 Approved
0.8173 Intermediate Similarity NPD8171 Discontinued
0.8136 Intermediate Similarity NPD8379 Approved
0.8136 Intermediate Similarity NPD8378 Approved
0.8136 Intermediate Similarity NPD8335 Approved
0.8136 Intermediate Similarity NPD8033 Approved
0.8136 Intermediate Similarity NPD8296 Approved
0.8136 Intermediate Similarity NPD8380 Approved
0.8 Intermediate Similarity NPD8450 Suspended
0.792 Intermediate Similarity NPD8449 Approved
0.7815 Intermediate Similarity NPD7516 Approved
0.7788 Intermediate Similarity NPD6412 Phase 2
0.7731 Intermediate Similarity NPD7328 Approved
0.7731 Intermediate Similarity NPD7327 Approved
0.7692 Intermediate Similarity NPD8133 Approved
0.7541 Intermediate Similarity NPD7503 Approved
0.7456 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD7507 Approved
0.72 Intermediate Similarity NPD6370 Approved
0.7188 Intermediate Similarity NPD7736 Approved
0.7143 Intermediate Similarity NPD8328 Phase 3
0.7132 Intermediate Similarity NPD7319 Approved
0.7109 Intermediate Similarity NPD8293 Discontinued
0.7073 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD6059 Approved
0.704 Intermediate Similarity NPD6054 Approved
0.7019 Intermediate Similarity NPD6928 Phase 2
0.6881 Remote Similarity NPD7524 Approved
0.6875 Remote Similarity NPD6067 Discontinued
0.685 Remote Similarity NPD8516 Approved
0.685 Remote Similarity NPD8517 Approved
0.685 Remote Similarity NPD8515 Approved
0.685 Remote Similarity NPD6015 Approved
0.685 Remote Similarity NPD6016 Approved
0.6833 Remote Similarity NPD6686 Approved
0.6822 Remote Similarity NPD7492 Approved
0.6797 Remote Similarity NPD5988 Approved
0.6796 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6769 Remote Similarity NPD6616 Approved
0.6719 Remote Similarity NPD8513 Phase 3
0.6718 Remote Similarity NPD7078 Approved
0.6699 Remote Similarity NPD7339 Approved
0.6699 Remote Similarity NPD6942 Approved
0.6698 Remote Similarity NPD7525 Registered
0.6667 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6613 Remote Similarity NPD8297 Approved
0.6613 Remote Similarity NPD6882 Approved
0.6606 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6604 Remote Similarity NPD7645 Phase 2
0.6577 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6573 Remote Similarity NPD7625 Phase 1
0.6541 Remote Similarity NPD6033 Approved
0.6535 Remote Similarity NPD6009 Approved
0.6514 Remote Similarity NPD6695 Phase 3
0.6512 Remote Similarity NPD6319 Approved
0.6441 Remote Similarity NPD7638 Approved
0.6435 Remote Similarity NPD6399 Phase 3
0.6429 Remote Similarity NPD7750 Discontinued
0.6429 Remote Similarity NPD4632 Approved
0.6423 Remote Similarity NPD7320 Approved
0.6393 Remote Similarity NPD6008 Approved
0.6393 Remote Similarity NPD6402 Approved
0.6393 Remote Similarity NPD6675 Approved
0.6393 Remote Similarity NPD7128 Approved
0.6393 Remote Similarity NPD5739 Approved
0.6387 Remote Similarity NPD7639 Approved
0.6387 Remote Similarity NPD7640 Approved
0.6371 Remote Similarity NPD6373 Approved
0.6371 Remote Similarity NPD6372 Approved
0.6325 Remote Similarity NPD7991 Discontinued
0.6321 Remote Similarity NPD6933 Approved
0.6306 Remote Similarity NPD4786 Approved
0.6296 Remote Similarity NPD6929 Approved
0.629 Remote Similarity NPD6899 Approved
0.629 Remote Similarity NPD6881 Approved
0.6286 Remote Similarity NPD4785 Approved
0.6286 Remote Similarity NPD4784 Approved
0.627 Remote Similarity NPD6649 Approved
0.627 Remote Similarity NPD8130 Phase 1
0.627 Remote Similarity NPD6650 Approved
0.625 Remote Similarity NPD4243 Approved
0.6239 Remote Similarity NPD6930 Phase 2
0.6239 Remote Similarity NPD6931 Approved
0.6239 Remote Similarity NPD4748 Discontinued
0.6218 Remote Similarity NPD6083 Phase 2
0.6218 Remote Similarity NPD6084 Phase 2
0.6218 Remote Similarity NPD4755 Approved
0.621 Remote Similarity NPD5697 Approved
0.621 Remote Similarity NPD5701 Approved
0.6204 Remote Similarity NPD5956 Approved
0.6198 Remote Similarity NPD4159 Approved
0.619 Remote Similarity NPD6883 Approved
0.619 Remote Similarity NPD7102 Approved
0.619 Remote Similarity NPD7290 Approved
0.619 Remote Similarity NPD4634 Approved
0.6154 Remote Similarity NPD4202 Approved
0.6154 Remote Similarity NPD7115 Discovery
0.6142 Remote Similarity NPD6617 Approved
0.6142 Remote Similarity NPD6869 Approved
0.6142 Remote Similarity NPD6847 Approved
0.6132 Remote Similarity NPD6924 Approved
0.6132 Remote Similarity NPD6926 Approved
0.6126 Remote Similarity NPD3667 Approved
0.6119 Remote Similarity NPD7604 Phase 2
0.6116 Remote Similarity NPD4700 Approved
0.6116 Remote Similarity NPD5286 Approved
0.6116 Remote Similarity NPD4696 Approved
0.6116 Remote Similarity NPD5285 Approved
0.6111 Remote Similarity NPD6932 Approved
0.6111 Remote Similarity NPD6014 Approved
0.6111 Remote Similarity NPD5776 Phase 2
0.6111 Remote Similarity NPD6925 Approved
0.6111 Remote Similarity NPD6013 Approved
0.6111 Remote Similarity NPD6012 Approved
0.6102 Remote Similarity NPD7748 Approved
0.609 Remote Similarity NPD5983 Phase 2
0.6083 Remote Similarity NPD7902 Approved
0.6068 Remote Similarity NPD8034 Phase 2
0.6068 Remote Similarity NPD8035 Phase 2
0.6068 Remote Similarity NPD7087 Discontinued
0.6055 Remote Similarity NPD7145 Approved
0.6034 Remote Similarity NPD5328 Approved
0.6034 Remote Similarity NPD4753 Phase 2
0.6034 Remote Similarity NPD6051 Approved
0.6033 Remote Similarity NPD4225 Approved
0.6032 Remote Similarity NPD6011 Approved
0.6029 Remote Similarity NPD6336 Discontinued
0.6018 Remote Similarity NPD3666 Approved
0.6018 Remote Similarity NPD3665 Phase 1
0.6018 Remote Similarity NPD3133 Approved
0.6016 Remote Similarity NPD5225 Approved
0.6016 Remote Similarity NPD5226 Approved
0.6016 Remote Similarity NPD4633 Approved
0.6016 Remote Similarity NPD5211 Phase 2
0.6016 Remote Similarity NPD5224 Approved
0.6016 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD6683 Phase 2
0.6 Remote Similarity NPD4768 Approved
0.6 Remote Similarity NPD4767 Approved
0.5984 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5983 Remote Similarity NPD3168 Discontinued
0.5969 Remote Similarity NPD6053 Discontinued
0.5968 Remote Similarity NPD5175 Approved
0.5968 Remote Similarity NPD5174 Approved
0.5965 Remote Similarity NPD6893 Approved
0.5948 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5948 Remote Similarity NPD6903 Approved
0.5946 Remote Similarity NPD7514 Phase 3
0.5946 Remote Similarity NPD7509 Discontinued
0.5943 Remote Similarity NPD7152 Approved
0.5943 Remote Similarity NPD7150 Approved
0.5943 Remote Similarity NPD7151 Approved
0.5942 Remote Similarity NPD8337 Approved
0.5942 Remote Similarity NPD8336 Approved
0.5935 Remote Similarity NPD5223 Approved
0.5932 Remote Similarity NPD7515 Phase 2
0.5932 Remote Similarity NPD7637 Suspended
0.5932 Remote Similarity NPD6079 Approved
0.5926 Remote Similarity NPD4190 Phase 3
0.5926 Remote Similarity NPD5275 Approved
0.592 Remote Similarity NPD5141 Approved
0.5917 Remote Similarity NPD5695 Phase 3
0.5917 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5913 Remote Similarity NPD5330 Approved
0.5913 Remote Similarity NPD3618 Phase 1
0.5913 Remote Similarity NPD7146 Approved
0.5913 Remote Similarity NPD6409 Approved
0.5913 Remote Similarity NPD7521 Approved
0.5913 Remote Similarity NPD6684 Approved
0.5913 Remote Similarity NPD7334 Approved
0.5906 Remote Similarity NPD4729 Approved
0.5906 Remote Similarity NPD4730 Approved
0.5905 Remote Similarity NPD6923 Approved
0.5905 Remote Similarity NPD6922 Approved
0.5902 Remote Similarity NPD5696 Approved
0.5893 Remote Similarity NPD6902 Approved
0.5887 Remote Similarity NPD7632 Discontinued
0.587 Remote Similarity NPD8074 Phase 3
0.5856 Remote Similarity NPD4195 Approved
0.5849 Remote Similarity NPD7143 Approved
0.5849 Remote Similarity NPD7144 Approved
0.584 Remote Similarity NPD4754 Approved
0.5833 Remote Similarity NPD6274 Approved
0.5833 Remote Similarity NPD1811 Approved
0.5833 Remote Similarity NPD1810 Approved
0.5833 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7900 Approved
0.5826 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5821 Remote Similarity NPD7101 Approved
0.5821 Remote Similarity NPD7100 Approved
0.5814 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5814 Remote Similarity NPD5250 Approved
0.5814 Remote Similarity NPD5249 Phase 3
0.5814 Remote Similarity NPD5248 Approved
0.5814 Remote Similarity NPD5247 Approved
0.5814 Remote Similarity NPD5251 Approved
0.5806 Remote Similarity NPD5344 Discontinued
0.5804 Remote Similarity NPD7332 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