Structure

Physi-Chem Properties

Molecular Weight:  667.45
Volume:  678.691
LogP:  3.03
LogD:  2.798
LogS:  -2.755
# Rotatable Bonds:  26
TPSA:  213.78
# H-Bond Aceptor:  13
# H-Bond Donor:  9
# Rings:  2
# Heavy Atoms:  13

MedChem Properties

QED Drug-Likeness Score:  0.061
Synthetic Accessibility Score:  4.931
Fsp3:  1.0
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  2
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.611
MDCK Permeability:  1.6945799870882183e-05
Pgp-inhibitor:  0.554
Pgp-substrate:  0.117
Human Intestinal Absorption (HIA):  0.868
20% Bioavailability (F20%):  0.999
30% Bioavailability (F30%):  0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.011
Plasma Protein Binding (PPB):  94.1843490600586%
Volume Distribution (VD):  0.288
Pgp-substrate:  5.299522399902344%

ADMET: Metabolism

CYP1A2-inhibitor:  0.005
CYP1A2-substrate:  0.052
CYP2C19-inhibitor:  0.011
CYP2C19-substrate:  0.055
CYP2C9-inhibitor:  0.014
CYP2C9-substrate:  0.014
CYP2D6-inhibitor:  0.007
CYP2D6-substrate:  0.025
CYP3A4-inhibitor:  0.008
CYP3A4-substrate:  0.013

ADMET: Excretion

Clearance (CL):  1.051
Half-life (T1/2):  0.711

ADMET: Toxicity

hERG Blockers:  0.785
Human Hepatotoxicity (H-HT):  0.159
Drug-inuced Liver Injury (DILI):  0.017
AMES Toxicity:  0.512
Rat Oral Acute Toxicity:  0.028
Maximum Recommended Daily Dose:  0.003
Skin Sensitization:  0.965
Carcinogencity:  0.067
Eye Corrosion:  0.003
Eye Irritation:  0.016
Respiratory Toxicity:  0.097

Download Data

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

  Natural Product: NPC470282

Natural Product ID:  NPC470282
Common Name*:   (2S,3R,4S,5R)-2-[2-[(2R,3R,4R,5S,6R)-3-Amino-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-3-(18-Hydroxy-9-Methyloctadecoxy)Propoxy]Oxane-3,4,5-Triol
IUPAC Name:   (2S,3R,4S,5R)-2-[2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(18-hydroxy-9-methyloctadecoxy)propoxy]oxane-3,4,5-triol
Synonyms:  
Standard InCHIKey:  RGFOZOLFRPRZJA-PRIZZBAKSA-N
Standard InCHI:  InChI=1S/C33H65NO12/c1-23(15-11-7-3-2-5-9-13-17-35)16-12-8-4-6-10-14-18-42-20-24(21-43-33-31(41)28(38)25(37)22-44-33)45-32-27(34)30(40)29(39)26(19-36)46-32/h23-33,35-41H,2-22,34H2,1H3/t23?,24?,25-,26-,27-,28+,29-,30-,31-,32-,33-/m1/s1
SMILES:  CC(CCCCCCCCCO)CCCCCCCCOCC(COC1C(C(C(CO1)O)O)O)OC2C(C(C(C(O2)CO)O)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1945487
PubChem CID:   57382213
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0003305] Aminosaccharides
            • [CHEMONTID:0000282] Aminoglycosides

*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
NPO31443 Trikentrion laeve Species Raspailiidae Eukaryota n.a. n.a. n.a. DOI[10.1016/0040-4039(94)85027-5]
NPO3231 Myrmekioderma dendyi Species Heteroxyidae Eukaryota n.a. n.a. n.a. PMID[22309916]
NPO31443 Trikentrion laeve Species Raspailiidae Eukaryota n.a. n.a. n.a. PMID[22309916]

☑ 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
NPT81 Cell Line A549 Homo sapiens IC50 = 126300.0 nM PMID[481465]

☑ 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 NPC470282 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
0.8953 High Similarity NPC470284
0.8462 Intermediate Similarity NPC470283
0.8333 Intermediate Similarity NPC318258
0.8081 Intermediate Similarity NPC317534
0.8068 Intermediate Similarity NPC476523
0.7889 Intermediate Similarity NPC306838
0.7778 Intermediate Similarity NPC83839
0.7727 Intermediate Similarity NPC36927
0.7727 Intermediate Similarity NPC271772
0.7667 Intermediate Similarity NPC125253
0.7667 Intermediate Similarity NPC192025
0.7667 Intermediate Similarity NPC253975
0.7654 Intermediate Similarity NPC477754
0.7654 Intermediate Similarity NPC477759
0.7654 Intermediate Similarity NPC477758
0.7654 Intermediate Similarity NPC477761
0.7654 Intermediate Similarity NPC477760
0.7653 Intermediate Similarity NPC56298
0.7653 Intermediate Similarity NPC471628
0.7614 Intermediate Similarity NPC471420
0.7609 Intermediate Similarity NPC314408
0.7609 Intermediate Similarity NPC123746
0.7609 Intermediate Similarity NPC43850
0.7609 Intermediate Similarity NPC314007
0.7609 Intermediate Similarity NPC477060
0.7586 Intermediate Similarity NPC316807
0.7531 Intermediate Similarity NPC291650
0.7531 Intermediate Similarity NPC477756
0.7531 Intermediate Similarity NPC477752
0.7531 Intermediate Similarity NPC477764
0.7531 Intermediate Similarity NPC477751
0.7531 Intermediate Similarity NPC322801
0.7531 Intermediate Similarity NPC129100
0.75 Intermediate Similarity NPC70574
0.75 Intermediate Similarity NPC313552
0.7475 Intermediate Similarity NPC315036
0.7474 Intermediate Similarity NPC208537
0.7474 Intermediate Similarity NPC270005
0.7447 Intermediate Similarity NPC176381
0.7447 Intermediate Similarity NPC195969
0.7444 Intermediate Similarity NPC165119
0.7419 Intermediate Similarity NPC214376
0.7386 Intermediate Similarity NPC98750
0.7386 Intermediate Similarity NPC150557
0.7333 Intermediate Similarity NPC315969
0.7253 Intermediate Similarity NPC263058
0.7216 Intermediate Similarity NPC315334
0.7174 Intermediate Similarity NPC320936
0.7111 Intermediate Similarity NPC83248
0.7111 Intermediate Similarity NPC100204
0.7071 Intermediate Similarity NPC330590
0.7 Intermediate Similarity NPC189629
0.699 Remote Similarity NPC227622
0.699 Remote Similarity NPC477198
0.6961 Remote Similarity NPC225978
0.6961 Remote Similarity NPC271207
0.6961 Remote Similarity NPC255175
0.6961 Remote Similarity NPC206711
0.6914 Remote Similarity NPC477762
0.6914 Remote Similarity NPC477755
0.6914 Remote Similarity NPC477750
0.6914 Remote Similarity NPC477763
0.6914 Remote Similarity NPC477753
0.6914 Remote Similarity NPC477757
0.686 Remote Similarity NPC223174
0.686 Remote Similarity NPC327753
0.686 Remote Similarity NPC327486
0.6742 Remote Similarity NPC138273
0.6731 Remote Similarity NPC42320
0.6731 Remote Similarity NPC188453
0.6729 Remote Similarity NPC137453
0.6729 Remote Similarity NPC59589
0.6697 Remote Similarity NPC57436
0.6697 Remote Similarity NPC121479
0.6667 Remote Similarity NPC314268
0.6667 Remote Similarity NPC477515
0.6667 Remote Similarity NPC67917
0.6667 Remote Similarity NPC313802
0.6636 Remote Similarity NPC475918
0.6627 Remote Similarity NPC17455
0.66 Remote Similarity NPC475603
0.66 Remote Similarity NPC61894
0.6593 Remote Similarity NPC279575
0.6591 Remote Similarity NPC476696
0.6591 Remote Similarity NPC476695
0.6591 Remote Similarity NPC471879
0.6591 Remote Similarity NPC476694
0.6588 Remote Similarity NPC471761
0.6588 Remote Similarity NPC190418
0.6588 Remote Similarity NPC471760
0.6557 Remote Similarity NPC262050
0.6556 Remote Similarity NPC166250
0.6556 Remote Similarity NPC308489
0.6543 Remote Similarity NPC472025
0.6505 Remote Similarity NPC160066
0.6452 Remote Similarity NPC272841
0.6441 Remote Similarity NPC315783
0.6436 Remote Similarity NPC328646
0.6429 Remote Similarity NPC314306
0.642 Remote Similarity NPC148424
0.642 Remote Similarity NPC8979
0.6404 Remote Similarity NPC313813
0.6383 Remote Similarity NPC170595
0.6372 Remote Similarity NPC241597
0.6364 Remote Similarity NPC67099
0.6364 Remote Similarity NPC268922
0.6356 Remote Similarity NPC469943
0.6356 Remote Similarity NPC20035
0.6344 Remote Similarity NPC314968
0.6344 Remote Similarity NPC314772
0.6333 Remote Similarity NPC474468
0.631 Remote Similarity NPC472026
0.6304 Remote Similarity NPC244539
0.6296 Remote Similarity NPC221148
0.6292 Remote Similarity NPC211428
0.6277 Remote Similarity NPC177343
0.6264 Remote Similarity NPC470660
0.6264 Remote Similarity NPC470659
0.625 Remote Similarity NPC471418
0.625 Remote Similarity NPC195165
0.625 Remote Similarity NPC179823
0.625 Remote Similarity NPC296686
0.6222 Remote Similarity NPC52268
0.6222 Remote Similarity NPC53760
0.6222 Remote Similarity NPC477200
0.6211 Remote Similarity NPC294748
0.6211 Remote Similarity NPC158302
0.6211 Remote Similarity NPC22742
0.6211 Remote Similarity NPC146992
0.6211 Remote Similarity NPC85759
0.6211 Remote Similarity NPC477344
0.6211 Remote Similarity NPC477346
0.619 Remote Similarity NPC313821
0.619 Remote Similarity NPC475503
0.618 Remote Similarity NPC97736
0.618 Remote Similarity NPC50228
0.6176 Remote Similarity NPC43074
0.6176 Remote Similarity NPC242503
0.6176 Remote Similarity NPC74672
0.6176 Remote Similarity NPC209047
0.6176 Remote Similarity NPC139782
0.6173 Remote Similarity NPC303727
0.617 Remote Similarity NPC188793
0.616 Remote Similarity NPC119794
0.616 Remote Similarity NPC73829
0.6154 Remote Similarity NPC17290
0.6154 Remote Similarity NPC192066
0.6154 Remote Similarity NPC256570
0.6154 Remote Similarity NPC3568
0.6142 Remote Similarity NPC297058
0.6139 Remote Similarity NPC292345
0.6132 Remote Similarity NPC475646
0.6129 Remote Similarity NPC477002
0.6122 Remote Similarity NPC241959
0.6117 Remote Similarity NPC473604
0.6117 Remote Similarity NPC15851
0.6117 Remote Similarity NPC473950
0.6117 Remote Similarity NPC475125
0.6117 Remote Similarity NPC473581
0.6117 Remote Similarity NPC186840
0.6117 Remote Similarity NPC111567
0.6117 Remote Similarity NPC309898
0.6117 Remote Similarity NPC263545
0.6111 Remote Similarity NPC473710
0.6111 Remote Similarity NPC241265
0.6111 Remote Similarity NPC285003
0.6111 Remote Similarity NPC477072
0.6111 Remote Similarity NPC475694
0.6087 Remote Similarity NPC308096
0.6087 Remote Similarity NPC169085
0.6087 Remote Similarity NPC9763
0.6087 Remote Similarity NPC291228
0.6087 Remote Similarity NPC206823
0.6087 Remote Similarity NPC225748
0.6087 Remote Similarity NPC39266
0.6087 Remote Similarity NPC28224
0.6083 Remote Similarity NPC139857
0.6083 Remote Similarity NPC94319
0.6082 Remote Similarity NPC297768
0.6082 Remote Similarity NPC123204
0.6082 Remote Similarity NPC119583
0.6082 Remote Similarity NPC290012
0.6082 Remote Similarity NPC44782
0.6082 Remote Similarity NPC477319
0.6082 Remote Similarity NPC27289
0.6082 Remote Similarity NPC472205
0.6082 Remote Similarity NPC477317
0.6082 Remote Similarity NPC477318
0.6082 Remote Similarity NPC259294
0.6082 Remote Similarity NPC475327
0.6082 Remote Similarity NPC173328
0.6082 Remote Similarity NPC184915
0.6082 Remote Similarity NPC186992
0.6082 Remote Similarity NPC472202
0.6082 Remote Similarity NPC477347
0.6082 Remote Similarity NPC183888
0.6082 Remote Similarity NPC126685
0.6082 Remote Similarity NPC472201
0.6082 Remote Similarity NPC238056
0.6082 Remote Similarity NPC475270

  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 NPC470282 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
0.7843 Intermediate Similarity NPD8087 Discontinued
0.7692 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7653 Intermediate Similarity NPD4837 Approved
0.7653 Intermediate Similarity NPD4838 Approved
0.7653 Intermediate Similarity NPD4835 Approved
0.7653 Intermediate Similarity NPD4836 Approved
0.7609 Intermediate Similarity NPD3202 Approved
0.7609 Intermediate Similarity NPD3201 Approved
0.7609 Intermediate Similarity NPD3208 Approved
0.7609 Intermediate Similarity NPD3209 Approved
0.7609 Intermediate Similarity NPD3203 Approved
0.7609 Intermediate Similarity NPD3207 Approved
0.7531 Intermediate Similarity NPD9031 Approved
0.7531 Intermediate Similarity NPD9033 Approved
0.7531 Intermediate Similarity NPD9030 Approved
0.7531 Intermediate Similarity NPD9032 Approved
0.7449 Intermediate Similarity NPD4282 Approved
0.7447 Intermediate Similarity NPD5797 Approved
0.7447 Intermediate Similarity NPD5794 Approved
0.7447 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD5798 Approved
0.7447 Intermediate Similarity NPD5795 Approved
0.7419 Intermediate Similarity NPD2698 Approved
0.7379 Intermediate Similarity NPD8307 Discontinued
0.7364 Intermediate Similarity NPD8345 Approved
0.7364 Intermediate Similarity NPD8347 Approved
0.7364 Intermediate Similarity NPD8346 Approved
0.7212 Intermediate Similarity NPD8140 Approved
0.7209 Intermediate Similarity NPD9034 Approved
0.7209 Intermediate Similarity NPD67 Phase 2
0.7172 Intermediate Similarity NPD6428 Approved
0.7115 Intermediate Similarity NPD5376 Approved
0.7087 Intermediate Similarity NPD8275 Approved
0.7087 Intermediate Similarity NPD8276 Approved
0.7071 Intermediate Similarity NPD5377 Approved
0.7071 Intermediate Similarity NPD5381 Approved
0.7071 Intermediate Similarity NPD5378 Approved
0.699 Remote Similarity NPD8138 Approved
0.699 Remote Similarity NPD8086 Approved
0.699 Remote Similarity NPD8083 Approved
0.699 Remote Similarity NPD8139 Approved
0.699 Remote Similarity NPD8082 Approved
0.699 Remote Similarity NPD8084 Approved
0.699 Remote Similarity NPD8085 Approved
0.6981 Remote Similarity NPD8174 Phase 2
0.6952 Remote Similarity NPD8393 Approved
0.6923 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6916 Remote Similarity NPD6941 Approved
0.686 Remote Similarity NPD9445 Approved
0.6857 Remote Similarity NPD8081 Approved
0.6698 Remote Similarity NPD2700 Approved
0.6697 Remote Similarity NPD4833 Approved
0.6697 Remote Similarity NPD35 Approved
0.6606 Remote Similarity NPD8305 Approved
0.6606 Remote Similarity NPD8306 Approved
0.6602 Remote Similarity NPD881 Approved
0.6566 Remote Similarity NPD3716 Discontinued
0.6531 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6486 Remote Similarity NPD2690 Discontinued
0.6441 Remote Similarity NPD7829 Approved
0.6441 Remote Similarity NPD7830 Approved
0.6429 Remote Similarity NPD6430 Approved
0.6429 Remote Similarity NPD6429 Approved
0.6373 Remote Similarity NPD1446 Phase 3
0.6373 Remote Similarity NPD1447 Phase 3
0.6372 Remote Similarity NPD3731 Phase 3
0.6355 Remote Similarity NPD8300 Approved
0.6355 Remote Similarity NPD8301 Approved
0.6344 Remote Similarity NPD9435 Approved
0.6344 Remote Similarity NPD9434 Approved
0.6296 Remote Similarity NPD1449 Approved
0.6296 Remote Similarity NPD1450 Approved
0.6271 Remote Similarity NPD8444 Approved
0.6261 Remote Similarity NPD4831 Approved
0.6261 Remote Similarity NPD4832 Approved
0.6261 Remote Similarity NPD4830 Approved
0.6226 Remote Similarity NPD2255 Approved
0.6207 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6204 Remote Similarity NPD7140 Approved
0.6204 Remote Similarity NPD7139 Approved
0.6204 Remote Similarity NPD7141 Clinical (unspecified phase)
0.619 Remote Similarity NPD3191 Approved
0.619 Remote Similarity NPD3190 Approved
0.619 Remote Similarity NPD3189 Approved
0.6176 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6174 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6139 Remote Similarity NPD618 Clinical (unspecified phase)
0.6134 Remote Similarity NPD8268 Approved
0.6134 Remote Similarity NPD8269 Approved
0.6134 Remote Similarity NPD8266 Approved
0.6134 Remote Similarity NPD8267 Approved
0.6121 Remote Similarity NPD6940 Discontinued
0.6083 Remote Similarity NPD4826 Approved
0.6083 Remote Similarity NPD4827 Approved
0.6083 Remote Similarity NPD6436 Phase 3
0.6083 Remote Similarity NPD4828 Approved
0.6049 Remote Similarity NPD893 Approved
0.6049 Remote Similarity NPD892 Phase 3
0.6049 Remote Similarity NPD890 Clinical (unspecified phase)
0.6049 Remote Similarity NPD888 Phase 3
0.6049 Remote Similarity NPD891 Phase 3
0.6044 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6032 Remote Similarity NPD8449 Approved
0.602 Remote Similarity NPD883 Phase 2
0.602 Remote Similarity NPD882 Phase 2
0.6 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5984 Remote Similarity NPD591 Approved
0.5984 Remote Similarity NPD8341 Approved
0.5984 Remote Similarity NPD8450 Suspended
0.5984 Remote Similarity NPD8340 Approved
0.5984 Remote Similarity NPD8299 Approved
0.5984 Remote Similarity NPD577 Phase 3
0.5984 Remote Similarity NPD8342 Approved
0.595 Remote Similarity NPD8080 Discontinued
0.5935 Remote Similarity NPD8451 Approved
0.593 Remote Similarity NPD6123 Approved
0.5926 Remote Similarity NPD2269 Approved
0.5926 Remote Similarity NPD3215 Phase 1
0.5905 Remote Similarity NPD8171 Discontinued
0.5895 Remote Similarity NPD372 Clinical (unspecified phase)
0.5887 Remote Similarity NPD8448 Approved
0.5873 Remote Similarity NPD8391 Approved
0.5873 Remote Similarity NPD8392 Approved
0.5873 Remote Similarity NPD8390 Approved
0.5851 Remote Similarity NPD1811 Approved
0.5851 Remote Similarity NPD1810 Approved
0.5849 Remote Similarity NPD8394 Approved
0.5842 Remote Similarity NPD394 Phase 3
0.5806 Remote Similarity NPD3187 Discontinued
0.5802 Remote Similarity NPD905 Approved
0.5802 Remote Similarity NPD904 Phase 3
0.575 Remote Similarity NPD7641 Discontinued
0.5743 Remote Similarity NPD361 Discontinued
0.573 Remote Similarity NPD1457 Discontinued
0.5682 Remote Similarity NPD9027 Phase 3
0.5682 Remote Similarity NPD9026 Phase 2
0.5682 Remote Similarity NPD9028 Phase 2
0.5682 Remote Similarity NPD9029 Phase 3
0.5679 Remote Similarity NPD3214 Discontinued
0.5663 Remote Similarity NPD894 Approved
0.5663 Remote Similarity NPD889 Approved
0.5663 Remote Similarity NPD887 Approved
0.5663 Remote Similarity NPD895 Approved
0.5648 Remote Similarity NPD7844 Discontinued
0.5647 Remote Similarity NPD2267 Suspended
0.5638 Remote Similarity NPD6704 Discontinued
0.5632 Remote Similarity NPD9239 Approved
0.5632 Remote Similarity NPD9240 Approved
0.5625 Remote Similarity NPD3185 Approved
0.5625 Remote Similarity NPD3182 Approved
0.5625 Remote Similarity NPD3183 Approved
0.5625 Remote Similarity NPD3184 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