Structure

Physi-Chem Properties

Molecular Weight:  282.15
Volume:  281.005
LogP:  1.799
LogD:  1.794
LogS:  -2.163
# Rotatable Bonds:  0
TPSA:  86.99
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.574
Synthetic Accessibility Score:  4.732
Fsp3:  0.8
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.678
MDCK Permeability:  6.594717706320807e-05
Pgp-inhibitor:  0.003
Pgp-substrate:  0.066
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.313
30% Bioavailability (F30%):  0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.711
Plasma Protein Binding (PPB):  31.25003433227539%
Volume Distribution (VD):  0.422
Pgp-substrate:  37.00232696533203%

ADMET: Metabolism

CYP1A2-inhibitor:  0.025
CYP1A2-substrate:  0.937
CYP2C19-inhibitor:  0.03
CYP2C19-substrate:  0.749
CYP2C9-inhibitor:  0.03
CYP2C9-substrate:  0.036
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.045
CYP3A4-inhibitor:  0.695
CYP3A4-substrate:  0.472

ADMET: Excretion

Clearance (CL):  8.066
Half-life (T1/2):  0.131

ADMET: Toxicity

hERG Blockers:  0.026
Human Hepatotoxicity (H-HT):  0.278
Drug-inuced Liver Injury (DILI):  0.057
AMES Toxicity:  0.02
Rat Oral Acute Toxicity:  0.009
Maximum Recommended Daily Dose:  0.919
Skin Sensitization:  0.599
Carcinogencity:  0.749
Eye Corrosion:  0.714
Eye Irritation:  0.372
Respiratory Toxicity:  0.973

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

  Natural Product: NPC290052

Natural Product ID:  NPC290052
Common Name*:   Zedoarolide B
IUPAC Name:   (3aS,5S,5aS,8S,8aS)-3a,5,8-trihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan-2-one
Synonyms:  
Standard InCHIKey:  DXGIJGSOOPTGDC-LCLLMFOLSA-N
Standard InCHI:  InChI=1S/C15H22O5/c1-8-10-6-11-9(4-5-13(11,2)17)14(3,18)7-15(10,19)20-12(8)16/h9,11,17-19H,4-7H2,1-3H3/t9-,11-,13-,14-,15-/m0/s1
SMILES:  CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@](C)(C[C@]2(O)OC1=O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2386518
PubChem CID:   73353446
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001283] Terpene lactones
          • [CHEMONTID:0001543] Sesquiterpene lactones
            • [CHEMONTID:0001770] Guaianolides and derivatives

*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
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[23755850]
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota Radix n.a. n.a. PMID[29236488]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9868158]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17751 Rhizoma wenyujin concisum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae 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
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 4600.0 nM PMID[510044]
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 77.02 % PMID[510045]
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 76.13 % PMID[510045]
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 80.73 % PMID[510045]

☑ 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 NPC290052 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
0.9259 High Similarity NPC53011
0.9259 High Similarity NPC37005
0.9259 High Similarity NPC16887
0.9259 High Similarity NPC154893
0.9146 High Similarity NPC287015
0.9146 High Similarity NPC146850
0.8764 High Similarity NPC98165
0.8706 High Similarity NPC191283
0.8621 High Similarity NPC471184
0.8427 Intermediate Similarity NPC272293
0.8427 Intermediate Similarity NPC32862
0.8427 Intermediate Similarity NPC40821
0.8256 Intermediate Similarity NPC471185
0.8046 Intermediate Similarity NPC245434
0.8043 Intermediate Similarity NPC37408
0.8043 Intermediate Similarity NPC469873
0.8043 Intermediate Similarity NPC220221
0.7791 Intermediate Similarity NPC78677
0.7791 Intermediate Similarity NPC59994
0.7742 Intermediate Similarity NPC96541
0.7742 Intermediate Similarity NPC323008
0.7742 Intermediate Similarity NPC262133
0.7742 Intermediate Similarity NPC470010
0.7742 Intermediate Similarity NPC470013
0.7692 Intermediate Similarity NPC212664
0.7684 Intermediate Similarity NPC477949
0.7667 Intermediate Similarity NPC45957
0.7667 Intermediate Similarity NPC471657
0.766 Intermediate Similarity NPC52044
0.766 Intermediate Similarity NPC67584
0.766 Intermediate Similarity NPC170120
0.764 Intermediate Similarity NPC253604
0.7619 Intermediate Similarity NPC152017
0.7604 Intermediate Similarity NPC221615
0.7582 Intermediate Similarity NPC242448
0.7582 Intermediate Similarity NPC79549
0.7579 Intermediate Similarity NPC213078
0.7553 Intermediate Similarity NPC477131
0.7553 Intermediate Similarity NPC127019
0.7553 Intermediate Similarity NPC198853
0.7527 Intermediate Similarity NPC475925
0.75 Intermediate Similarity NPC215556
0.75 Intermediate Similarity NPC32922
0.75 Intermediate Similarity NPC161493
0.7474 Intermediate Similarity NPC213698
0.7474 Intermediate Similarity NPC329435
0.7449 Intermediate Similarity NPC150923
0.7447 Intermediate Similarity NPC258216
0.7419 Intermediate Similarity NPC216284
0.7419 Intermediate Similarity NPC37607
0.7419 Intermediate Similarity NPC301969
0.7396 Intermediate Similarity NPC319861
0.734 Intermediate Similarity NPC78594
0.734 Intermediate Similarity NPC155215
0.734 Intermediate Similarity NPC131209
0.734 Intermediate Similarity NPC133698
0.7333 Intermediate Similarity NPC474693
0.7312 Intermediate Similarity NPC205548
0.7294 Intermediate Similarity NPC85831
0.7294 Intermediate Similarity NPC215215
0.7294 Intermediate Similarity NPC265921
0.7292 Intermediate Similarity NPC471915
0.7292 Intermediate Similarity NPC304886
0.7273 Intermediate Similarity NPC477950
0.7263 Intermediate Similarity NPC135776
0.7263 Intermediate Similarity NPC471483
0.7263 Intermediate Similarity NPC472641
0.7263 Intermediate Similarity NPC472640
0.7253 Intermediate Similarity NPC473659
0.7253 Intermediate Similarity NPC204105
0.7253 Intermediate Similarity NPC300082
0.7253 Intermediate Similarity NPC475860
0.7253 Intermediate Similarity NPC474694
0.7253 Intermediate Similarity NPC284534
0.7234 Intermediate Similarity NPC472642
0.7228 Intermediate Similarity NPC472819
0.7216 Intermediate Similarity NPC24956
0.7216 Intermediate Similarity NPC18019
0.7204 Intermediate Similarity NPC207114
0.7204 Intermediate Similarity NPC217983
0.7204 Intermediate Similarity NPC91248
0.72 Intermediate Similarity NPC86077
0.7188 Intermediate Similarity NPC474338
0.7188 Intermediate Similarity NPC281775
0.7174 Intermediate Similarity NPC187661
0.7174 Intermediate Similarity NPC67493
0.7172 Intermediate Similarity NPC469864
0.7172 Intermediate Similarity NPC469872
0.7172 Intermediate Similarity NPC130792
0.7172 Intermediate Similarity NPC280963
0.7159 Intermediate Similarity NPC226226
0.7159 Intermediate Similarity NPC55304
0.7158 Intermediate Similarity NPC184063
0.7158 Intermediate Similarity NPC249034
0.7157 Intermediate Similarity NPC243998
0.7157 Intermediate Similarity NPC223450
0.7157 Intermediate Similarity NPC472818
0.7129 Intermediate Similarity NPC124881
0.7128 Intermediate Similarity NPC155935
0.7128 Intermediate Similarity NPC225283
0.7126 Intermediate Similarity NPC103987
0.7126 Intermediate Similarity NPC476439
0.7126 Intermediate Similarity NPC53581
0.7113 Intermediate Similarity NPC163228
0.7113 Intermediate Similarity NPC472873
0.7113 Intermediate Similarity NPC476053
0.71 Intermediate Similarity NPC62670
0.71 Intermediate Similarity NPC116139
0.71 Intermediate Similarity NPC475099
0.7087 Intermediate Similarity NPC472820
0.7079 Intermediate Similarity NPC10636
0.7071 Intermediate Similarity NPC244411
0.7065 Intermediate Similarity NPC476628
0.7059 Intermediate Similarity NPC161775
0.7053 Intermediate Similarity NPC54065
0.7053 Intermediate Similarity NPC473448
0.7053 Intermediate Similarity NPC35809
0.7053 Intermediate Similarity NPC297474
0.7053 Intermediate Similarity NPC19087
0.7053 Intermediate Similarity NPC3436
0.7053 Intermediate Similarity NPC209816
0.7045 Intermediate Similarity NPC470944
0.7045 Intermediate Similarity NPC222210
0.7045 Intermediate Similarity NPC23187
0.7045 Intermediate Similarity NPC63445
0.7041 Intermediate Similarity NPC320231
0.7041 Intermediate Similarity NPC473333
0.7041 Intermediate Similarity NPC165632
0.7033 Intermediate Similarity NPC111409
0.7033 Intermediate Similarity NPC128246
0.7033 Intermediate Similarity NPC245665
0.7033 Intermediate Similarity NPC321385
0.703 Intermediate Similarity NPC66110
0.7021 Intermediate Similarity NPC224652
0.7021 Intermediate Similarity NPC475991
0.7021 Intermediate Similarity NPC178875
0.7011 Intermediate Similarity NPC25908
0.7011 Intermediate Similarity NPC115719
0.7011 Intermediate Similarity NPC141346
0.7011 Intermediate Similarity NPC473437
0.7011 Intermediate Similarity NPC142759
0.7011 Intermediate Similarity NPC476317
0.7011 Intermediate Similarity NPC124289
0.701 Intermediate Similarity NPC90453
0.701 Intermediate Similarity NPC472467
0.7 Intermediate Similarity NPC16601
0.7 Intermediate Similarity NPC70865
0.7 Intermediate Similarity NPC472826
0.699 Remote Similarity NPC166115
0.699 Remote Similarity NPC220217
0.699 Remote Similarity NPC119855
0.699 Remote Similarity NPC54737
0.699 Remote Similarity NPC85670
0.6989 Remote Similarity NPC64153
0.6989 Remote Similarity NPC137253
0.6989 Remote Similarity NPC477668
0.6979 Remote Similarity NPC63193
0.6979 Remote Similarity NPC133888
0.6979 Remote Similarity NPC158061
0.6979 Remote Similarity NPC470520
0.6979 Remote Similarity NPC29821
0.6979 Remote Similarity NPC35959
0.6979 Remote Similarity NPC57304
0.6979 Remote Similarity NPC293001
0.6979 Remote Similarity NPC171360
0.697 Remote Similarity NPC2666
0.697 Remote Similarity NPC181151
0.697 Remote Similarity NPC471462
0.697 Remote Similarity NPC213947
0.697 Remote Similarity NPC170143
0.697 Remote Similarity NPC108475
0.6966 Remote Similarity NPC472013
0.6966 Remote Similarity NPC476624
0.6961 Remote Similarity NPC160583
0.6961 Remote Similarity NPC187302
0.6961 Remote Similarity NPC10232
0.6961 Remote Similarity NPC472821
0.6961 Remote Similarity NPC189588
0.6961 Remote Similarity NPC97487
0.6961 Remote Similarity NPC196471
0.6957 Remote Similarity NPC116613
0.6957 Remote Similarity NPC224386
0.6957 Remote Similarity NPC194859
0.6957 Remote Similarity NPC156485
0.6957 Remote Similarity NPC32223
0.6952 Remote Similarity NPC475030
0.6947 Remote Similarity NPC472872
0.6947 Remote Similarity NPC38392
0.6947 Remote Similarity NPC4986
0.6944 Remote Similarity NPC106446
0.6939 Remote Similarity NPC471492
0.6939 Remote Similarity NPC476487
0.6939 Remote Similarity NPC476488
0.6939 Remote Similarity NPC111273
0.6931 Remote Similarity NPC25177
0.6931 Remote Similarity NPC222875
0.6931 Remote Similarity NPC295110
0.6931 Remote Similarity NPC247701
0.6931 Remote Similarity NPC268829
0.6931 Remote Similarity NPC171759

  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 NPC290052 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
0.6947 Remote Similarity NPD1695 Approved
0.6923 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6882 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6809 Remote Similarity NPD4249 Approved
0.6759 Remote Similarity NPD6053 Discontinued
0.6737 Remote Similarity NPD4250 Approved
0.6737 Remote Similarity NPD4251 Approved
0.6729 Remote Similarity NPD6371 Approved
0.6607 Remote Similarity NPD7328 Approved
0.6607 Remote Similarity NPD7327 Approved
0.6549 Remote Similarity NPD7516 Approved
0.6522 Remote Similarity NPD4822 Approved
0.6522 Remote Similarity NPD4819 Approved
0.6522 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6522 Remote Similarity NPD4821 Approved
0.6522 Remote Similarity NPD4820 Approved
0.6505 Remote Similarity NPD7639 Approved
0.6505 Remote Similarity NPD7640 Approved
0.6491 Remote Similarity NPD8294 Approved
0.6491 Remote Similarity NPD8377 Approved
0.6489 Remote Similarity NPD5362 Discontinued
0.6435 Remote Similarity NPD8380 Approved
0.6435 Remote Similarity NPD8378 Approved
0.6435 Remote Similarity NPD8033 Approved
0.6435 Remote Similarity NPD8296 Approved
0.6435 Remote Similarity NPD8335 Approved
0.6435 Remote Similarity NPD8379 Approved
0.6408 Remote Similarity NPD7638 Approved
0.6381 Remote Similarity NPD7632 Discontinued
0.6364 Remote Similarity NPD7838 Discovery
0.6356 Remote Similarity NPD7507 Approved
0.6316 Remote Similarity NPD5332 Approved
0.6316 Remote Similarity NPD5331 Approved
0.6304 Remote Similarity NPD4268 Approved
0.6304 Remote Similarity NPD4271 Approved
0.6277 Remote Similarity NPD4790 Discontinued
0.6275 Remote Similarity NPD1698 Clinical (unspecified phase)
0.625 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6239 Remote Similarity NPD6686 Approved
0.62 Remote Similarity NPD5785 Approved
0.62 Remote Similarity NPD6698 Approved
0.62 Remote Similarity NPD46 Approved
0.6198 Remote Similarity NPD7319 Approved
0.6154 Remote Similarity NPD7503 Approved
0.6139 Remote Similarity NPD5693 Phase 1
0.6132 Remote Similarity NPD5344 Discontinued
0.6117 Remote Similarity NPD5695 Phase 3
0.6082 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6042 Remote Similarity NPD6435 Approved
0.6038 Remote Similarity NPD6648 Approved
0.6036 Remote Similarity NPD4061 Clinical (unspecified phase)
0.602 Remote Similarity NPD5363 Approved
0.6 Remote Similarity NPD6083 Phase 2
0.6 Remote Similarity NPD6084 Phase 2
0.5982 Remote Similarity NPD5955 Clinical (unspecified phase)
0.598 Remote Similarity NPD7637 Suspended
0.598 Remote Similarity NPD5281 Approved
0.598 Remote Similarity NPD5284 Approved
0.5979 Remote Similarity NPD7154 Phase 3
0.5943 Remote Similarity NPD5696 Approved
0.5941 Remote Similarity NPD6051 Approved
0.5918 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5876 Remote Similarity NPD4269 Approved
0.5876 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5876 Remote Similarity NPD4270 Approved
0.5862 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5856 Remote Similarity NPD6412 Phase 2
0.5833 Remote Similarity NPD5368 Approved
0.5816 Remote Similarity NPD6695 Phase 3
0.5804 Remote Similarity NPD7320 Approved
0.58 Remote Similarity NPD5786 Approved
0.5794 Remote Similarity NPD4225 Approved
0.5789 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5789 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5784 Remote Similarity NPD6080 Approved
0.5784 Remote Similarity NPD6673 Approved
0.5784 Remote Similarity NPD6904 Approved
0.5773 Remote Similarity NPD5369 Approved
0.5766 Remote Similarity NPD5739 Approved
0.5766 Remote Similarity NPD6008 Approved
0.5766 Remote Similarity NPD7128 Approved
0.5766 Remote Similarity NPD6402 Approved
0.5766 Remote Similarity NPD6675 Approved
0.5739 Remote Similarity NPD6882 Approved
0.5738 Remote Similarity NPD7492 Approved
0.5729 Remote Similarity NPD4195 Approved
0.5728 Remote Similarity NPD5692 Phase 3
0.5728 Remote Similarity NPD5207 Approved
0.5714 Remote Similarity NPD4223 Phase 3
0.5714 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4221 Approved
0.5714 Remote Similarity NPD5282 Discontinued
0.5714 Remote Similarity NPD5697 Approved
0.5714 Remote Similarity NPD5701 Approved
0.57 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5691 Remote Similarity NPD6616 Approved
0.5686 Remote Similarity NPD5208 Approved
0.5678 Remote Similarity NPD6009 Approved
0.5673 Remote Similarity NPD7983 Approved
0.5673 Remote Similarity NPD6050 Approved
0.5673 Remote Similarity NPD5694 Approved
0.567 Remote Similarity NPD4252 Approved
0.5667 Remote Similarity NPD6059 Approved
0.5667 Remote Similarity NPD6054 Approved
0.5664 Remote Similarity NPD6881 Approved
0.5664 Remote Similarity NPD6899 Approved
0.566 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5645 Remote Similarity NPD8293 Discontinued
0.5645 Remote Similarity NPD7078 Approved
0.5631 Remote Similarity NPD4753 Phase 2
0.562 Remote Similarity NPD6015 Approved
0.562 Remote Similarity NPD6016 Approved
0.5619 Remote Similarity NPD5778 Approved
0.5619 Remote Similarity NPD5779 Approved
0.5614 Remote Similarity NPD6014 Approved
0.5614 Remote Similarity NPD6012 Approved
0.5614 Remote Similarity NPD6373 Approved
0.5614 Remote Similarity NPD6013 Approved
0.5614 Remote Similarity NPD6372 Approved
0.56 Remote Similarity NPD4197 Approved
0.56 Remote Similarity NPD7736 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