Structure

Physi-Chem Properties

Molecular Weight:  454.87
Volume:  294.81
LogP:  4.188
LogD:  3.337
LogS:  -4.615
# Rotatable Bonds:  4
TPSA:  21.7
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.676
Synthetic Accessibility Score:  3.45
Fsp3:  0.538
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.674
MDCK Permeability:  1.8832814021152444e-05
Pgp-inhibitor:  0.754
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.034
20% Bioavailability (F20%):  0.004
30% Bioavailability (F30%):  0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.992
Plasma Protein Binding (PPB):  97.52080535888672%
Volume Distribution (VD):  2.37
Pgp-substrate:  2.623856544494629%

ADMET: Metabolism

CYP1A2-inhibitor:  0.787
CYP1A2-substrate:  0.942
CYP2C19-inhibitor:  0.333
CYP2C19-substrate:  0.902
CYP2C9-inhibitor:  0.068
CYP2C9-substrate:  0.643
CYP2D6-inhibitor:  0.198
CYP2D6-substrate:  0.87
CYP3A4-inhibitor:  0.203
CYP3A4-substrate:  0.742

ADMET: Excretion

Clearance (CL):  1.381
Half-life (T1/2):  0.142

ADMET: Toxicity

hERG Blockers:  0.693
Human Hepatotoxicity (H-HT):  0.29
Drug-inuced Liver Injury (DILI):  0.833
AMES Toxicity:  0.037
Rat Oral Acute Toxicity:  0.611
Maximum Recommended Daily Dose:  0.644
Skin Sensitization:  0.589
Carcinogencity:  0.215
Eye Corrosion:  0.014
Eye Irritation:  0.193
Respiratory Toxicity:  0.972

Download Data

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

  Natural Product: NPC470250

Natural Product ID:  NPC470250
Common Name*:   Convolutamine D
IUPAC Name:   5-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-1,3-oxazolidine
Synonyms:   Convolutamine D
Standard InCHIKey:  UEECQEYUPKNHKT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H16Br3NO2/c1-8-6-17(7-19-8)4-3-9-10(14)5-11(15)13(18-2)12(9)16/h5,8H,3-4,6-7H2,1-2H3
SMILES:  COc1c(Br)cc(c(c1Br)CCN1COC(C1)C)Br
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1915496
PubChem CID:   9981555
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002341] Phenol ethers
        • [CHEMONTID:0000138] Anisoles

*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
NPO32745 amathia tortusa Species Vesiculariidae Eukaryota n.a. n.a. n.a. PMID[21705225]

☑ 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 IC50 = 1.4 ug.mL-1 PMID[494182]

☑ 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 NPC470250 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
0.9398 High Similarity NPC470248
0.9111 High Similarity NPC470249
0.8759 High Similarity NPC235633
0.8667 High Similarity NPC135173
0.8392 Intermediate Similarity NPC470247
0.7714 Intermediate Similarity NPC110131
0.76 Intermediate Similarity NPC79076
0.74 Intermediate Similarity NPC470709
0.731 Intermediate Similarity NPC80337
0.7225 Intermediate Similarity NPC230539
0.7153 Intermediate Similarity NPC272463
0.7143 Intermediate Similarity NPC102245
0.7143 Intermediate Similarity NPC64066
0.7105 Intermediate Similarity NPC40321
0.7039 Intermediate Similarity NPC474673
0.7032 Intermediate Similarity NPC135349
0.7006 Intermediate Similarity NPC71629
0.7006 Intermediate Similarity NPC296085
0.6993 Remote Similarity NPC128877
0.6968 Remote Similarity NPC308571
0.6937 Remote Similarity NPC47672
0.6923 Remote Similarity NPC98685
0.6914 Remote Similarity NPC233926
0.6908 Remote Similarity NPC470471
0.6892 Remote Similarity NPC280736
0.6875 Remote Similarity NPC258222
0.6832 Remote Similarity NPC469711
0.6818 Remote Similarity NPC470470
0.6813 Remote Similarity NPC76412
0.68 Remote Similarity NPC195902
0.6797 Remote Similarity NPC11147
0.6781 Remote Similarity NPC298486
0.6755 Remote Similarity NPC70485
0.6711 Remote Similarity NPC118419
0.6709 Remote Similarity NPC78530
0.6689 Remote Similarity NPC160193
0.6667 Remote Similarity NPC172403
0.6667 Remote Similarity NPC109968
0.6643 Remote Similarity NPC269340
0.6643 Remote Similarity NPC21890
0.6606 Remote Similarity NPC156311
0.6604 Remote Similarity NPC470472
0.6601 Remote Similarity NPC158078
0.6582 Remote Similarity NPC204546
0.6582 Remote Similarity NPC474128
0.6575 Remote Similarity NPC321133
0.6538 Remote Similarity NPC7018
0.6513 Remote Similarity NPC281499
0.6497 Remote Similarity NPC193528
0.649 Remote Similarity NPC475361
0.6483 Remote Similarity NPC120075
0.6483 Remote Similarity NPC137096
0.6471 Remote Similarity NPC262641
0.6463 Remote Similarity NPC53596
0.6463 Remote Similarity NPC160120
0.6463 Remote Similarity NPC471308
0.6463 Remote Similarity NPC289330
0.6463 Remote Similarity NPC17388
0.6443 Remote Similarity NPC116562
0.6433 Remote Similarity NPC42793
0.6433 Remote Similarity NPC167944
0.6433 Remote Similarity NPC231884
0.6429 Remote Similarity NPC476570
0.6424 Remote Similarity NPC124776
0.642 Remote Similarity NPC130926
0.64 Remote Similarity NPC211218
0.6392 Remote Similarity NPC213471
0.6389 Remote Similarity NPC115803
0.6384 Remote Similarity NPC475120
0.6376 Remote Similarity NPC211992
0.6369 Remote Similarity NPC475828
0.6364 Remote Similarity NPC226514
0.6357 Remote Similarity NPC186469
0.6346 Remote Similarity NPC160692
0.6337 Remote Similarity NPC218614
0.6335 Remote Similarity NPC125861
0.6333 Remote Similarity NPC471314
0.6333 Remote Similarity NPC471315
0.6331 Remote Similarity NPC37205
0.6331 Remote Similarity NPC160931
0.6331 Remote Similarity NPC42383
0.6329 Remote Similarity NPC301050
0.6329 Remote Similarity NPC131204
0.6322 Remote Similarity NPC477255
0.6319 Remote Similarity NPC110337
0.6319 Remote Similarity NPC26524
0.6316 Remote Similarity NPC141739
0.6316 Remote Similarity NPC136112
0.6316 Remote Similarity NPC320242
0.6312 Remote Similarity NPC314682
0.6312 Remote Similarity NPC97811
0.6303 Remote Similarity NPC130941
0.6303 Remote Similarity NPC214239
0.6291 Remote Similarity NPC255253
0.6291 Remote Similarity NPC217277
0.6289 Remote Similarity NPC253429
0.6286 Remote Similarity NPC90245
0.6275 Remote Similarity NPC301713
0.6275 Remote Similarity NPC322366
0.6273 Remote Similarity NPC474915
0.6273 Remote Similarity NPC213206
0.6273 Remote Similarity NPC188163
0.6273 Remote Similarity NPC328750
0.6272 Remote Similarity NPC78733
0.627 Remote Similarity NPC473941
0.6265 Remote Similarity NPC219162
0.6258 Remote Similarity NPC85049
0.625 Remote Similarity NPC62101
0.625 Remote Similarity NPC105513
0.625 Remote Similarity NPC148898
0.625 Remote Similarity NPC313918
0.625 Remote Similarity NPC95733
0.625 Remote Similarity NPC470161
0.6243 Remote Similarity NPC233650
0.6242 Remote Similarity NPC243404
0.6242 Remote Similarity NPC325568
0.6235 Remote Similarity NPC147091
0.6235 Remote Similarity NPC474851
0.6235 Remote Similarity NPC474850
0.6234 Remote Similarity NPC153990
0.623 Remote Similarity NPC147847
0.6229 Remote Similarity NPC252960
0.6228 Remote Similarity NPC274026
0.6226 Remote Similarity NPC416184
0.6226 Remote Similarity NPC137172
0.6226 Remote Similarity NPC145446
0.622 Remote Similarity NPC145304
0.6218 Remote Similarity NPC226493
0.6218 Remote Similarity NPC160081
0.6218 Remote Similarity NPC473724
0.6218 Remote Similarity NPC326599
0.6218 Remote Similarity NPC11449
0.6218 Remote Similarity NPC329595
0.6215 Remote Similarity NPC476331
0.6211 Remote Similarity NPC189724
0.6211 Remote Similarity NPC83289
0.6211 Remote Similarity NPC212850
0.6209 Remote Similarity NPC77435
0.6209 Remote Similarity NPC29477
0.6209 Remote Similarity NPC259071
0.6207 Remote Similarity NPC134858
0.6207 Remote Similarity NPC76400
0.6205 Remote Similarity NPC475959
0.6203 Remote Similarity NPC303993
0.6196 Remote Similarity NPC128019
0.6196 Remote Similarity NPC476567
0.6196 Remote Similarity NPC136860
0.6194 Remote Similarity NPC471306
0.6194 Remote Similarity NPC471321
0.6188 Remote Similarity NPC248505
0.6188 Remote Similarity NPC95366
0.6188 Remote Similarity NPC318591
0.6188 Remote Similarity NPC252107
0.6188 Remote Similarity NPC194359
0.6188 Remote Similarity NPC231163
0.6188 Remote Similarity NPC28641
0.6184 Remote Similarity NPC328267
0.6184 Remote Similarity NPC13020
0.6184 Remote Similarity NPC140359
0.618 Remote Similarity NPC475976
0.6178 Remote Similarity NPC318862
0.6175 Remote Similarity NPC174607
0.6175 Remote Similarity NPC473892
0.6175 Remote Similarity NPC475658
0.6174 Remote Similarity NPC43275
0.6173 Remote Similarity NPC470925
0.6173 Remote Similarity NPC323204
0.6169 Remote Similarity NPC218323
0.6169 Remote Similarity NPC43706
0.6164 Remote Similarity NPC96406
0.6163 Remote Similarity NPC92191
0.6163 Remote Similarity NPC59028
0.6162 Remote Similarity NPC248822
0.6159 Remote Similarity NPC316797
0.6158 Remote Similarity NPC475688
0.6154 Remote Similarity NPC133011
0.6154 Remote Similarity NPC24777
0.6154 Remote Similarity NPC82285
0.6149 Remote Similarity NPC299583
0.6145 Remote Similarity NPC90844
0.6145 Remote Similarity NPC95075
0.6145 Remote Similarity NPC253883
0.614 Remote Similarity NPC180756
0.614 Remote Similarity NPC133817
0.614 Remote Similarity NPC323443
0.614 Remote Similarity NPC476443
0.6136 Remote Similarity NPC210140
0.6136 Remote Similarity NPC150879
0.6133 Remote Similarity NPC263835
0.6129 Remote Similarity NPC474147
0.6129 Remote Similarity NPC473708
0.6129 Remote Similarity NPC291847
0.6127 Remote Similarity NPC4304
0.6127 Remote Similarity NPC249274
0.6127 Remote Similarity NPC165797
0.6127 Remote Similarity NPC205167
0.6125 Remote Similarity NPC99078
0.6121 Remote Similarity NPC185838
0.6114 Remote Similarity NPC247972
0.6111 Remote Similarity NPC95977

  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 NPC470250 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
0.7108 Intermediate Similarity NPD6688 Approved
0.7108 Intermediate Similarity NPD6687 Approved
0.6957 Remote Similarity NPD2496 Approved
0.6957 Remote Similarity NPD2497 Approved
0.6918 Remote Similarity NPD2183 Approved
0.6918 Remote Similarity NPD2184 Approved
0.6846 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6824 Remote Similarity NPD7905 Discontinued
0.68 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4236 Phase 3
0.6752 Remote Similarity NPD4237 Approved
0.6746 Remote Similarity NPD4010 Discontinued
0.6741 Remote Similarity NPD9244 Approved
0.6736 Remote Similarity NPD2595 Approved
0.6736 Remote Similarity NPD2594 Approved
0.673 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6728 Remote Similarity NPD4210 Discontinued
0.6711 Remote Similarity NPD7018 Phase 2
0.6711 Remote Similarity NPD2245 Discovery
0.6667 Remote Similarity NPD2040 Clinical (unspecified phase)
0.6645 Remote Similarity NPD5718 Phase 2
0.6643 Remote Similarity NPD3596 Phase 2
0.6622 Remote Similarity NPD1421 Approved
0.6622 Remote Similarity NPD1420 Approved
0.66 Remote Similarity NPD558 Phase 2
0.6594 Remote Similarity NPD5373 Approved
0.6594 Remote Similarity NPD5374 Approved
0.6582 Remote Similarity NPD1372 Clinical (unspecified phase)
0.6575 Remote Similarity NPD2667 Approved
0.6575 Remote Similarity NPD2668 Approved
0.6573 Remote Similarity NPD2557 Approved
0.6564 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6562 Remote Similarity NPD3692 Discontinued
0.6562 Remote Similarity NPD5241 Discontinued
0.6558 Remote Similarity NPD2238 Phase 2
0.6554 Remote Similarity NPD2230 Approved
0.6554 Remote Similarity NPD2232 Approved
0.6554 Remote Similarity NPD2233 Approved
0.6552 Remote Similarity NPD316 Approved
0.6545 Remote Similarity NPD1009 Approved
0.6543 Remote Similarity NPD3158 Phase 1
0.6543 Remote Similarity NPD3157 Approved
0.6541 Remote Similarity NPD3060 Approved
0.6541 Remote Similarity NPD4162 Approved
0.6536 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6536 Remote Similarity NPD1336 Approved
0.6533 Remote Similarity NPD4098 Discontinued
0.6522 Remote Similarity NPD812 Approved
0.6522 Remote Similarity NPD810 Approved
0.6522 Remote Similarity NPD811 Approved
0.6503 Remote Similarity NPD593 Approved
0.6503 Remote Similarity NPD595 Approved
0.65 Remote Similarity NPD5754 Discontinued
0.6497 Remote Similarity NPD1753 Discontinued
0.6494 Remote Similarity NPD554 Clinical (unspecified phase)
0.649 Remote Similarity NPD6584 Phase 3
0.6483 Remote Similarity NPD9613 Approved
0.6483 Remote Similarity NPD9615 Approved
0.6483 Remote Similarity NPD9616 Approved
0.6478 Remote Similarity NPD7037 Approved
0.6471 Remote Similarity NPD5746 Approved
0.6467 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6461 Remote Similarity NPD3337 Discontinued
0.6447 Remote Similarity NPD2237 Approved
0.6442 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6438 Remote Similarity NPD6581 Approved
0.6438 Remote Similarity NPD2486 Discontinued
0.6438 Remote Similarity NPD6580 Approved
0.6433 Remote Similarity NPD6896 Approved
0.6433 Remote Similarity NPD6895 Approved
0.6429 Remote Similarity NPD3374 Clinical (unspecified phase)
0.641 Remote Similarity NPD1341 Clinical (unspecified phase)
0.6405 Remote Similarity NPD596 Approved
0.6405 Remote Similarity NPD600 Approved
0.6395 Remote Similarity NPD6382 Discontinued
0.6395 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6387 Remote Similarity NPD3532 Approved
0.6387 Remote Similarity NPD840 Approved
0.6387 Remote Similarity NPD5745 Approved
0.6387 Remote Similarity NPD3530 Approved
0.6387 Remote Similarity NPD3531 Approved
0.6387 Remote Similarity NPD839 Approved
0.6382 Remote Similarity NPD2990 Approved
0.6382 Remote Similarity NPD2987 Approved
0.6376 Remote Similarity NPD5338 Clinical (unspecified phase)
0.6369 Remote Similarity NPD3052 Approved
0.6369 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6369 Remote Similarity NPD3054 Approved
0.6358 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6351 Remote Similarity NPD2554 Approved
0.6351 Remote Similarity NPD2556 Approved
0.634 Remote Similarity NPD1712 Approved
0.6329 Remote Similarity NPD2200 Suspended
0.6316 Remote Similarity NPD1817 Approved
0.6316 Remote Similarity NPD1818 Approved
0.6316 Remote Similarity NPD1794 Approved
0.6316 Remote Similarity NPD1318 Phase 2
0.6316 Remote Similarity NPD1820 Approved
0.6316 Remote Similarity NPD1819 Approved
0.6309 Remote Similarity NPD3294 Phase 2
0.6296 Remote Similarity NPD7466 Approved
0.6291 Remote Similarity NPD1669 Approved
0.6291 Remote Similarity NPD6583 Phase 3
0.6291 Remote Similarity NPD6540 Phase 3
0.6291 Remote Similarity NPD6539 Approved
0.6291 Remote Similarity NPD6542 Approved
0.6291 Remote Similarity NPD6543 Approved
0.6291 Remote Similarity NPD6582 Phase 2
0.6284 Remote Similarity NPD3445 Approved
0.6284 Remote Similarity NPD3444 Approved
0.6284 Remote Similarity NPD3443 Approved
0.6282 Remote Similarity NPD4474 Approved
0.6282 Remote Similarity NPD4475 Approved
0.6279 Remote Similarity NPD7400 Phase 3
0.6276 Remote Similarity NPD1793 Approved
0.6276 Remote Similarity NPD1791 Approved
0.6275 Remote Similarity NPD602 Approved
0.6275 Remote Similarity NPD858 Approved
0.6275 Remote Similarity NPD599 Approved
0.6275 Remote Similarity NPD859 Approved
0.6273 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6273 Remote Similarity NPD2170 Clinical (unspecified phase)
0.6267 Remote Similarity NPD776 Approved
0.6265 Remote Similarity NPD3033 Phase 2
0.6265 Remote Similarity NPD5976 Discontinued
0.625 Remote Similarity NPD6032 Approved
0.6242 Remote Similarity NPD3109 Approved
0.6242 Remote Similarity NPD3110 Approved
0.6235 Remote Similarity NPD5773 Approved
0.6235 Remote Similarity NPD5177 Phase 3
0.6235 Remote Similarity NPD2978 Approved
0.6235 Remote Similarity NPD5772 Approved
0.6235 Remote Similarity NPD2977 Approved
0.6234 Remote Similarity NPD455 Discontinued
0.6232 Remote Similarity NPD4189 Approved
0.6232 Remote Similarity NPD4188 Approved
0.6225 Remote Similarity NPD2235 Phase 2
0.6225 Remote Similarity NPD2231 Phase 2
0.6218 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6211 Remote Similarity NPD2378 Approved
0.6211 Remote Similarity NPD2377 Approved
0.6211 Remote Similarity NPD1375 Discontinued
0.6211 Remote Similarity NPD5865 Clinical (unspecified phase)
0.6211 Remote Similarity NPD2376 Approved
0.6205 Remote Similarity NPD6090 Discontinued
0.6188 Remote Similarity NPD2155 Approved
0.6188 Remote Similarity NPD2154 Approved
0.6188 Remote Similarity NPD2156 Approved
0.6184 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6184 Remote Similarity NPD2428 Approved
0.6184 Remote Similarity NPD2429 Approved
0.6181 Remote Similarity NPD4572 Approved
0.6181 Remote Similarity NPD4573 Approved
0.6181 Remote Similarity NPD4571 Approved
0.6178 Remote Similarity NPD3162 Approved
0.6178 Remote Similarity NPD3163 Approved
0.6174 Remote Similarity NPD3049 Approved
0.617 Remote Similarity NPD1445 Approved
0.617 Remote Similarity NPD1444 Approved
0.6164 Remote Similarity NPD2653 Approved
0.6159 Remote Similarity NPD2553 Approved
0.6159 Remote Similarity NPD2549 Approved
0.6159 Remote Similarity NPD2555 Approved
0.6159 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6159 Remote Similarity NPD2550 Approved
0.6159 Remote Similarity NPD2552 Approved
0.6159 Remote Similarity NPD2558 Approved
0.6154 Remote Similarity NPD550 Approved
0.6154 Remote Similarity NPD551 Approved
0.6154 Remote Similarity NPD3167 Approved
0.6154 Remote Similarity NPD3164 Approved
0.6154 Remote Similarity NPD3166 Approved
0.6154 Remote Similarity NPD3165 Approved
0.6149 Remote Similarity NPD2161 Phase 2
0.6149 Remote Similarity NPD16 Approved
0.6149 Remote Similarity NPD856 Approved
0.6145 Remote Similarity NPD7019 Approved
0.6145 Remote Similarity NPD7020 Approved
0.6145 Remote Similarity NPD2874 Phase 2
0.6144 Remote Similarity NPD6538 Approved
0.6144 Remote Similarity NPD6541 Approved
0.614 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6131 Remote Similarity NPD3686 Approved
0.6131 Remote Similarity NPD3687 Approved
0.6125 Remote Similarity NPD6111 Discontinued
0.6125 Remote Similarity NPD743 Approved
0.6125 Remote Similarity NPD7119 Phase 2
0.6121 Remote Similarity NPD7124 Phase 2
0.6118 Remote Similarity NPD1757 Discontinued
0.6115 Remote Similarity NPD1039 Discontinued
0.6115 Remote Similarity NPD854 Approved
0.6115 Remote Similarity NPD601 Approved
0.6115 Remote Similarity NPD855 Approved
0.6115 Remote Similarity NPD597 Approved
0.6115 Remote Similarity NPD598 Approved
0.6111 Remote Similarity NPD1035 Clinical (unspecified phase)
0.6111 Remote Similarity NPD2673 Approved
0.6111 Remote Similarity NPD7030 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