Structure

Physi-Chem Properties

Molecular Weight:  252.14
Volume:  254.919
LogP:  1.005
LogD:  -0.117
LogS:  -2.562
# Rotatable Bonds:  1
TPSA:  66.9
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.56
Synthetic Accessibility Score:  5.294
Fsp3:  0.857
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  2
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.697
MDCK Permeability:  1.559486918267794e-05
Pgp-inhibitor:  0.005
Pgp-substrate:  0.98
Human Intestinal Absorption (HIA):  0.008
20% Bioavailability (F20%):  0.032
30% Bioavailability (F30%):  0.16

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.974
Plasma Protein Binding (PPB):  26.26121711730957%
Volume Distribution (VD):  1.136
Pgp-substrate:  77.40470886230469%

ADMET: Metabolism

CYP1A2-inhibitor:  0.014
CYP1A2-substrate:  0.86
CYP2C19-inhibitor:  0.014
CYP2C19-substrate:  0.817
CYP2C9-inhibitor:  0.005
CYP2C9-substrate:  0.078
CYP2D6-inhibitor:  0.003
CYP2D6-substrate:  0.373
CYP3A4-inhibitor:  0.016
CYP3A4-substrate:  0.221

ADMET: Excretion

Clearance (CL):  10.081
Half-life (T1/2):  0.885

ADMET: Toxicity

hERG Blockers:  0.03
Human Hepatotoxicity (H-HT):  0.168
Drug-inuced Liver Injury (DILI):  0.131
AMES Toxicity:  0.017
Rat Oral Acute Toxicity:  0.42
Maximum Recommended Daily Dose:  0.1
Skin Sensitization:  0.439
Carcinogencity:  0.14
Eye Corrosion:  0.954
Eye Irritation:  0.597
Respiratory Toxicity:  0.948

Download Data

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

  Natural Product: NPC227170

Natural Product ID:  NPC227170
Common Name*:   6Beta-Acetyl-4Beta,5Beta-Dimethyl-1(10)Alpha-Epoxy-2Beta-Hydroxy-7-Oxodecalin
IUPAC Name:   (1aS,2R,4S,4aS,5R,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
Synonyms:  
Standard InCHIKey:  DCQOYCOHCRMNKO-ABLJIKBNSA-N
Standard InCHI:  InChI=1S/C14H20O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,10-12,17H,4-6H2,1-3H3/t7-,10+,11+,12-,13-,14-/m0/s1
SMILES:  C[C@H]1C[C@H]([C@H]2[C@]3(CCC(=O)[C@@H](C(=O)C)[C@]13C)O2)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL507855
PubChem CID:   23427477
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0001729] Oxepanes

*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
NPO6460 Lemnalia laevis Species Nephtheidae Eukaryota n.a. Formosan soft coral n.a. PMID[16378367]
NPO6460 Lemnalia laevis Species Nephtheidae 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
NPT168 Cell Line P388 Mus musculus ED50 > 5.0 ug ml-1 PMID[568423]
NPT139 Cell Line HT-29 Homo sapiens ED50 > 5.0 ug ml-1 PMID[568423]

☑ 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 NPC227170 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
0.9383 High Similarity NPC475729
0.9383 High Similarity NPC474215
0.8539 High Similarity NPC17336
0.8452 Intermediate Similarity NPC475689
0.8395 Intermediate Similarity NPC475725
0.8276 Intermediate Similarity NPC226491
0.8276 Intermediate Similarity NPC477614
0.8276 Intermediate Similarity NPC476435
0.8276 Intermediate Similarity NPC476379
0.8242 Intermediate Similarity NPC163685
0.8242 Intermediate Similarity NPC477264
0.8132 Intermediate Similarity NPC82633
0.8043 Intermediate Similarity NPC235109
0.7955 Intermediate Similarity NPC470920
0.7952 Intermediate Similarity NPC478084
0.7931 Intermediate Similarity NPC477205
0.7931 Intermediate Similarity NPC473350
0.7907 Intermediate Similarity NPC15091
0.7857 Intermediate Similarity NPC275243
0.7841 Intermediate Similarity NPC80700
0.7816 Intermediate Similarity NPC477434
0.7778 Intermediate Similarity NPC61688
0.7753 Intermediate Similarity NPC202937
0.7753 Intermediate Similarity NPC263802
0.7732 Intermediate Similarity NPC34562
0.7727 Intermediate Similarity NPC477445
0.7701 Intermediate Similarity NPC269684
0.7692 Intermediate Similarity NPC185529
0.7692 Intermediate Similarity NPC472146
0.7683 Intermediate Similarity NPC470151
0.7674 Intermediate Similarity NPC475743
0.766 Intermediate Similarity NPC260223
0.764 Intermediate Similarity NPC83242
0.7634 Intermediate Similarity NPC477495
0.7629 Intermediate Similarity NPC471254
0.7619 Intermediate Similarity NPC143250
0.7614 Intermediate Similarity NPC291310
0.7595 Intermediate Similarity NPC472984
0.759 Intermediate Similarity NPC472952
0.759 Intermediate Similarity NPC472950
0.7579 Intermediate Similarity NPC190080
0.7579 Intermediate Similarity NPC111187
0.7558 Intermediate Similarity NPC472951
0.7558 Intermediate Similarity NPC472943
0.7558 Intermediate Similarity NPC186588
0.7556 Intermediate Similarity NPC239938
0.75 Intermediate Similarity NPC253995
0.75 Intermediate Similarity NPC472144
0.75 Intermediate Similarity NPC470114
0.7474 Intermediate Similarity NPC475785
0.7473 Intermediate Similarity NPC471221
0.7471 Intermediate Similarity NPC329490
0.7471 Intermediate Similarity NPC328639
0.7471 Intermediate Similarity NPC470156
0.7447 Intermediate Similarity NPC470424
0.7447 Intermediate Similarity NPC76136
0.7447 Intermediate Similarity NPC329713
0.7447 Intermediate Similarity NPC217567
0.7444 Intermediate Similarity NPC235196
0.7444 Intermediate Similarity NPC228593
0.7444 Intermediate Similarity NPC472745
0.7419 Intermediate Similarity NPC216137
0.7416 Intermediate Similarity NPC237938
0.7416 Intermediate Similarity NPC50438
0.7416 Intermediate Similarity NPC219535
0.7412 Intermediate Similarity NPC307865
0.7396 Intermediate Similarity NPC472145
0.7396 Intermediate Similarity NPC471241
0.7391 Intermediate Similarity NPC24705
0.7391 Intermediate Similarity NPC477443
0.7391 Intermediate Similarity NPC477440
0.7391 Intermediate Similarity NPC56962
0.7386 Intermediate Similarity NPC477447
0.7386 Intermediate Similarity NPC470155
0.7386 Intermediate Similarity NPC317066
0.7386 Intermediate Similarity NPC477446
0.7381 Intermediate Similarity NPC159789
0.7374 Intermediate Similarity NPC471253
0.7356 Intermediate Similarity NPC16449
0.7353 Intermediate Similarity NPC154906
0.7347 Intermediate Similarity NPC298266
0.7347 Intermediate Similarity NPC259654
0.734 Intermediate Similarity NPC475307
0.7333 Intermediate Similarity NPC478111
0.7333 Intermediate Similarity NPC476715
0.732 Intermediate Similarity NPC476294
0.7312 Intermediate Similarity NPC477444
0.7312 Intermediate Similarity NPC477433
0.7312 Intermediate Similarity NPC88337
0.7312 Intermediate Similarity NPC477442
0.7312 Intermediate Similarity NPC475211
0.7308 Intermediate Similarity NPC477489
0.7308 Intermediate Similarity NPC477492
0.73 Intermediate Similarity NPC65523
0.73 Intermediate Similarity NPC301787
0.7294 Intermediate Similarity NPC474020
0.7292 Intermediate Similarity NPC475765
0.7292 Intermediate Similarity NPC116683
0.7292 Intermediate Similarity NPC256227
0.7283 Intermediate Similarity NPC131104
0.7283 Intermediate Similarity NPC473319
0.7283 Intermediate Similarity NPC236459
0.7283 Intermediate Similarity NPC3032
0.7273 Intermediate Similarity NPC470154
0.7273 Intermediate Similarity NPC470172
0.7263 Intermediate Similarity NPC309127
0.7263 Intermediate Similarity NPC247877
0.7263 Intermediate Similarity NPC470423
0.7262 Intermediate Similarity NPC55508
0.7255 Intermediate Similarity NPC208461
0.7255 Intermediate Similarity NPC289702
0.7253 Intermediate Similarity NPC476726
0.7253 Intermediate Similarity NPC474448
0.7253 Intermediate Similarity NPC476717
0.7253 Intermediate Similarity NPC476727
0.7253 Intermediate Similarity NPC248216
0.7238 Intermediate Similarity NPC477266
0.7238 Intermediate Similarity NPC97002
0.7228 Intermediate Similarity NPC222833
0.7228 Intermediate Similarity NPC470587
0.7222 Intermediate Similarity NPC473299
0.7222 Intermediate Similarity NPC79308
0.7216 Intermediate Similarity NPC266417
0.7212 Intermediate Similarity NPC474229
0.7204 Intermediate Similarity NPC67653
0.7204 Intermediate Similarity NPC200580
0.7204 Intermediate Similarity NPC471459
0.72 Intermediate Similarity NPC473406
0.72 Intermediate Similarity NPC107385
0.7188 Intermediate Similarity NPC287354
0.7188 Intermediate Similarity NPC62407
0.7188 Intermediate Similarity NPC470031
0.7172 Intermediate Similarity NPC475958
0.7159 Intermediate Similarity NPC470609
0.7159 Intermediate Similarity NPC125366
0.7159 Intermediate Similarity NPC134227
0.7158 Intermediate Similarity NPC474379
0.7158 Intermediate Similarity NPC274046
0.7158 Intermediate Similarity NPC476189
0.7158 Intermediate Similarity NPC198074
0.7157 Intermediate Similarity NPC166993
0.7143 Intermediate Similarity NPC17183
0.7143 Intermediate Similarity NPC131350
0.7143 Intermediate Similarity NPC81759
0.7129 Intermediate Similarity NPC283850
0.7129 Intermediate Similarity NPC470167
0.7129 Intermediate Similarity NPC100078
0.7128 Intermediate Similarity NPC50443
0.7128 Intermediate Similarity NPC18536
0.7126 Intermediate Similarity NPC52755
0.7126 Intermediate Similarity NPC470014
0.7115 Intermediate Similarity NPC100908
0.7113 Intermediate Similarity NPC476728
0.7113 Intermediate Similarity NPC193785
0.7113 Intermediate Similarity NPC91439
0.7111 Intermediate Similarity NPC268578
0.7111 Intermediate Similarity NPC217559
0.7111 Intermediate Similarity NPC292458
0.7111 Intermediate Similarity NPC259173
0.7111 Intermediate Similarity NPC477978
0.7111 Intermediate Similarity NPC472744
0.7093 Intermediate Similarity NPC472487
0.7093 Intermediate Similarity NPC472486
0.7087 Intermediate Similarity NPC273155
0.7087 Intermediate Similarity NPC94942
0.7079 Intermediate Similarity NPC211049
0.7079 Intermediate Similarity NPC476071
0.7079 Intermediate Similarity NPC254123
0.7075 Intermediate Similarity NPC317210
0.7071 Intermediate Similarity NPC477656
0.7071 Intermediate Similarity NPC477655
0.7065 Intermediate Similarity NPC472272
0.7065 Intermediate Similarity NPC302111
0.7059 Intermediate Similarity NPC138908
0.7059 Intermediate Similarity NPC166079
0.7059 Intermediate Similarity NPC200957
0.7059 Intermediate Similarity NPC307660
0.7059 Intermediate Similarity NPC130511
0.7053 Intermediate Similarity NPC52756
0.7053 Intermediate Similarity NPC475878
0.7048 Intermediate Similarity NPC469656
0.7048 Intermediate Similarity NPC469655
0.7048 Intermediate Similarity NPC474846
0.7048 Intermediate Similarity NPC157476
0.7045 Intermediate Similarity NPC31302
0.7045 Intermediate Similarity NPC245029
0.7041 Intermediate Similarity NPC170978
0.7041 Intermediate Similarity NPC472273
0.7041 Intermediate Similarity NPC272451
0.7033 Intermediate Similarity NPC105895
0.7033 Intermediate Similarity NPC471044
0.7033 Intermediate Similarity NPC34984
0.7033 Intermediate Similarity NPC25037
0.7033 Intermediate Similarity NPC473336
0.7033 Intermediate Similarity NPC65133
0.703 Intermediate Similarity NPC72842
0.703 Intermediate Similarity NPC225238
0.703 Intermediate Similarity NPC209298
0.703 Intermediate Similarity NPC61442
0.703 Intermediate Similarity NPC277074

  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 NPC227170 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
0.7381 Intermediate Similarity NPD3703 Phase 2
0.7255 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD1700 Approved
0.7 Intermediate Similarity NPD371 Approved
0.6857 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6786 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6786 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6742 Remote Similarity NPD6114 Approved
0.6742 Remote Similarity NPD6697 Approved
0.6742 Remote Similarity NPD6115 Approved
0.6742 Remote Similarity NPD6118 Approved
0.6636 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6635 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6628 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6628 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6542 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6517 Remote Similarity NPD6117 Approved
0.6506 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6491 Remote Similarity NPD6921 Approved
0.6444 Remote Similarity NPD6116 Phase 1
0.6395 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6395 Remote Similarity NPD3698 Phase 2
0.6355 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6344 Remote Similarity NPD1780 Approved
0.6344 Remote Similarity NPD1779 Approved
0.6322 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4245 Approved
0.6322 Remote Similarity NPD4244 Approved
0.6292 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6279 Remote Similarity NPD5360 Phase 3
0.6279 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6222 Remote Similarity NPD3702 Approved
0.6196 Remote Similarity NPD3671 Phase 1
0.6161 Remote Similarity NPD4632 Approved
0.614 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6136 Remote Similarity NPD4789 Approved
0.6121 Remote Similarity NPD6319 Approved
0.6111 Remote Similarity NPD6008 Approved
0.6067 Remote Similarity NPD4758 Discontinued
0.6058 Remote Similarity NPD4755 Approved
0.6042 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6042 Remote Similarity NPD3669 Approved
0.6036 Remote Similarity NPD4634 Approved
0.602 Remote Similarity NPD3618 Phase 1
0.6 Remote Similarity NPD5328 Approved
0.6 Remote Similarity NPD7115 Discovery
0.5983 Remote Similarity NPD6059 Approved
0.5983 Remote Similarity NPD6054 Approved
0.5966 Remote Similarity NPD8328 Phase 3
0.5963 Remote Similarity NPD7128 Approved
0.5963 Remote Similarity NPD6402 Approved
0.5963 Remote Similarity NPD6675 Approved
0.5963 Remote Similarity NPD5739 Approved
0.5962 Remote Similarity NPD4697 Phase 3
0.5946 Remote Similarity NPD6373 Approved
0.5946 Remote Similarity NPD6372 Approved
0.5943 Remote Similarity NPD5285 Approved
0.5943 Remote Similarity NPD4700 Approved
0.5943 Remote Similarity NPD5286 Approved
0.5943 Remote Similarity NPD4696 Approved
0.5934 Remote Similarity NPD1811 Approved
0.5934 Remote Similarity NPD1810 Approved
0.5932 Remote Similarity NPD6015 Approved
0.5932 Remote Similarity NPD6016 Approved
0.5929 Remote Similarity NPD8297 Approved
0.5909 Remote Similarity NPD5701 Approved
0.5909 Remote Similarity NPD6412 Phase 2
0.5909 Remote Similarity NPD5697 Approved
0.5889 Remote Similarity NPD5777 Approved
0.5882 Remote Similarity NPD6370 Approved
0.5882 Remote Similarity NPD8035 Phase 2
0.5882 Remote Similarity NPD8034 Phase 2
0.5882 Remote Similarity NPD5988 Approved
0.5882 Remote Similarity NPD6079 Approved
0.5877 Remote Similarity NPD8133 Approved
0.5862 Remote Similarity NPD4224 Phase 2
0.5862 Remote Similarity NPD6009 Approved
0.5856 Remote Similarity NPD6881 Approved
0.5856 Remote Similarity NPD6899 Approved
0.5856 Remote Similarity NPD7320 Approved
0.5851 Remote Similarity NPD5364 Discontinued
0.5849 Remote Similarity NPD4225 Approved
0.5841 Remote Similarity NPD6649 Approved
0.5841 Remote Similarity NPD6650 Approved
0.5833 Remote Similarity NPD5226 Approved
0.5833 Remote Similarity NPD5211 Phase 2
0.5833 Remote Similarity NPD5225 Approved
0.5833 Remote Similarity NPD5224 Approved
0.5833 Remote Similarity NPD4633 Approved
0.5833 Remote Similarity NPD7604 Phase 2
0.5814 Remote Similarity NPD7909 Approved
0.581 Remote Similarity NPD5220 Clinical (unspecified phase)
0.581 Remote Similarity NPD5221 Approved
0.581 Remote Similarity NPD5222 Approved
0.5804 Remote Similarity NPD6013 Approved
0.5804 Remote Similarity NPD6012 Approved
0.5804 Remote Similarity NPD6014 Approved
0.58 Remote Similarity NPD7524 Approved
0.5798 Remote Similarity NPD5983 Phase 2
0.5785 Remote Similarity NPD7492 Approved
0.578 Remote Similarity NPD5175 Approved
0.578 Remote Similarity NPD5174 Approved
0.5773 Remote Similarity NPD3667 Approved
0.5769 Remote Similarity NPD7748 Approved
0.5758 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5755 Remote Similarity NPD7902 Approved
0.5755 Remote Similarity NPD5173 Approved
0.5752 Remote Similarity NPD6883 Approved
0.5752 Remote Similarity NPD7102 Approved
0.5752 Remote Similarity NPD7290 Approved
0.5741 Remote Similarity NPD5344 Discontinued
0.5741 Remote Similarity NPD5223 Approved
0.5738 Remote Similarity NPD6616 Approved
0.5738 Remote Similarity NPD7507 Approved
0.5728 Remote Similarity NPD7515 Phase 2
0.5727 Remote Similarity NPD5141 Approved
0.5726 Remote Similarity NPD7319 Approved
0.5714 Remote Similarity NPD6686 Approved
0.5714 Remote Similarity NPD6011 Approved
0.5714 Remote Similarity NPD6081 Approved
0.5702 Remote Similarity NPD6847 Approved
0.5702 Remote Similarity NPD6617 Approved
0.5702 Remote Similarity NPD6869 Approved
0.5702 Remote Similarity NPD8130 Phase 1
0.5701 Remote Similarity NPD7638 Approved
0.5691 Remote Similarity NPD7078 Approved
0.5691 Remote Similarity NPD8293 Discontinued
0.5688 Remote Similarity NPD8138 Approved
0.5688 Remote Similarity NPD8084 Approved
0.5688 Remote Similarity NPD8086 Approved
0.5688 Remote Similarity NPD8083 Approved
0.5688 Remote Similarity NPD8139 Approved
0.5688 Remote Similarity NPD8085 Approved
0.5688 Remote Similarity NPD8082 Approved
0.5676 Remote Similarity NPD4767 Approved
0.5676 Remote Similarity NPD4768 Approved
0.5673 Remote Similarity NPD4202 Approved
0.5673 Remote Similarity NPD6399 Phase 3
0.5673 Remote Similarity NPD8171 Discontinued
0.5657 Remote Similarity NPD4786 Approved
0.5652 Remote Similarity NPD6882 Approved
0.5648 Remote Similarity NPD7639 Approved
0.5648 Remote Similarity NPD7640 Approved
0.5645 Remote Similarity NPD7736 Approved
0.5641 Remote Similarity NPD6940 Discontinued
0.5636 Remote Similarity NPD4754 Approved
0.5636 Remote Similarity NPD8276 Approved
0.5636 Remote Similarity NPD8275 Approved
0.561 Remote Similarity NPD6336 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