Natural Product: NPC197813

Natural Product ID:  NPC197813
Common Name:   Barlerin
IUPAC Name:   methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Synonyms:   Barlerin
Molecular Formula:   C19H28O12
Standard InCHIKey:  ARFRZOLTIRQFCI-NGQYDJQZSA-N
Standard InCHI:  InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO5652 Barleria lupulina Species Acanthaceae Eukaryota Aerial parts Purchased in Vung Tau, Vietnam 2012-MAR PMID[25611215]
NPO30658 Lamiophlomis rotata NA NA NA Aerial parts Jiangzi County, Tibet, China 2007-SEP PMID[22664131]
NPO6387 Pyrenophora lolii Species Pleosporaceae Eukaryota UNPD*
NPO21853 Acidipropionibacterium acidipropionici Species Propionibacteriaceae Bacteria UNPD*
NPO29638 Asteris radix et rhizoma NA NA NA TCMSP*
NPO27992 Solanum nigrum linn Species Solanaceae Eukaryota TCMSP*
NPO25365 Corydalis rosea Species Papaveraceae Eukaryota UNPD*
NPO4203 Phlomoides rotata Species Lamiaceae Eukaryota TM-MC*
NPO4838 Phlomis umbrosa Species Lamiaceae Eukaryota TM-MC*
NPO10326 Phlomis mongolica Species Lamiaceae Eukaryota TCMID*
NPO4203 Phlomoides rotata Species Lamiaceae Eukaryota TCMID*
NPO5652 Barleria lupulina Species Acanthaceae Eukaryota TCMID*
NPO17110 Barleria prionitis Species Acanthaceae Eukaryota PMID[9784173]
NPO927 Swertia mussotii Species Gentianaceae Eukaryota UNPD*
NPO25310 Aspidosperma pyrifolium Species Apocynaceae Eukaryota UNPD*
NPO25217 Myriogramme smithii Species Delesseriaceae Eukaryota UNPD*
NPO4193 Dichothrix utahensis Species Rivulariaceae Bacteria UNPD*
NPO24494 Orobanche rapum-genistae Species Orobanchaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1 Others Radical scavenging activity IC50 = 110.3 ug/ml 25611215

  Similar Natural Products 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 NPC197813 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 NPC80338
1.0 High Similarity NPC148270
0.9703 High Similarity NPC193741
0.9697 High Similarity NPC170432
0.9697 High Similarity NPC127235
0.9694 High Similarity NPC37240
0.9694 High Similarity NPC475928
0.9592 High Similarity NPC4899
0.9592 High Similarity NPC177013
0.9592 High Similarity NPC35185
0.9592 High Similarity NPC474730
0.9515 High Similarity NPC475924
0.9515 High Similarity NPC475851
0.9314 High Similarity NPC110701
0.9293 High Similarity NPC287539
0.9293 High Similarity NPC3488
0.92 High Similarity NPC106668
0.9109 High Similarity NPC27687
0.8889 High Similarity NPC161293
0.8641 High Similarity NPC304163
0.8641 High Similarity NPC80144
0.86 High Similarity NPC6765
0.86 High Similarity NPC93869
0.8544 High Similarity NPC67296
0.8529 High Similarity NPC249171
0.8529 High Similarity NPC49833
0.8529 High Similarity NPC37866
0.85 High Similarity NPC63897
0.85 High Similarity NPC274588
0.8431 Intermediate Similarity NPC304445
0.8431 Intermediate Similarity NPC236580
0.8381 Intermediate Similarity NPC473148
0.8365 Intermediate Similarity NPC216911
0.8333 Intermediate Similarity NPC170527
0.8333 Intermediate Similarity NPC284063
0.8269 Intermediate Similarity NPC476211
0.8269 Intermediate Similarity NPC476320
0.8252 Intermediate Similarity NPC58267
0.8252 Intermediate Similarity NPC261372
0.8252 Intermediate Similarity NPC471150
0.8252 Intermediate Similarity NPC263674
0.8252 Intermediate Similarity NPC86843
0.8224 Intermediate Similarity NPC41681
0.8208 Intermediate Similarity NPC329834
0.82 Intermediate Similarity NPC120021
0.82 Intermediate Similarity NPC470573
0.82 Intermediate Similarity NPC270908
0.82 Intermediate Similarity NPC231710
0.82 Intermediate Similarity NPC65665
0.82 Intermediate Similarity NPC216826
0.819 Intermediate Similarity NPC298255
0.819 Intermediate Similarity NPC28304
0.819 Intermediate Similarity NPC27474
0.819 Intermediate Similarity NPC476230
0.8155 Intermediate Similarity NPC474297
0.8119 Intermediate Similarity NPC235051
0.8113 Intermediate Similarity NPC261117
0.8113 Intermediate Similarity NPC310804
0.8113 Intermediate Similarity NPC13171
0.8113 Intermediate Similarity NPC195510
0.81 Intermediate Similarity NPC50464
0.8095 Intermediate Similarity NPC306344
0.8095 Intermediate Similarity NPC186861
0.8095 Intermediate Similarity NPC22149
0.8095 Intermediate Similarity NPC471381
0.8095 Intermediate Similarity NPC255677
0.8077 Intermediate Similarity NPC472290
0.8058 Intermediate Similarity NPC472873
0.8058 Intermediate Similarity NPC167893
0.8053 Intermediate Similarity NPC277583
0.8037 Intermediate Similarity NPC329704
0.802 Intermediate Similarity NPC246173
0.802 Intermediate Similarity NPC117596
0.8019 Intermediate Similarity NPC476228
0.8017 Intermediate Similarity NPC470829
0.8017 Intermediate Similarity NPC473228
0.798 Intermediate Similarity NPC470657
0.7963 Intermediate Similarity NPC86095
0.7961 Intermediate Similarity NPC71589
0.7944 Intermediate Similarity NPC222062
0.7944 Intermediate Similarity NPC250545
0.7941 Intermediate Similarity NPC472125
0.7941 Intermediate Similarity NPC473150
0.7941 Intermediate Similarity NPC472124
0.7941 Intermediate Similarity NPC66504
0.7941 Intermediate Similarity NPC294643
0.7941 Intermediate Similarity NPC472126
0.7941 Intermediate Similarity NPC274274
0.7934 Intermediate Similarity NPC213634
0.7925 Intermediate Similarity NPC473146
0.7921 Intermediate Similarity NPC93190
0.7913 Intermediate Similarity NPC13710
0.79 Intermediate Similarity NPC31349
0.789 Intermediate Similarity NPC54737
0.787 Intermediate Similarity NPC284929
0.787 Intermediate Similarity NPC118761
0.787 Intermediate Similarity NPC197541
0.787 Intermediate Similarity NPC267869
0.787 Intermediate Similarity NPC234304
0.7864 Intermediate Similarity NPC61201
0.7843 Intermediate Similarity NPC216284
0.7843 Intermediate Similarity NPC307699
0.7838 Intermediate Similarity NPC59489
0.7838 Intermediate Similarity NPC139838
0.783 Intermediate Similarity NPC472015
0.7823 Intermediate Similarity NPC158350
0.781 Intermediate Similarity NPC241911
0.7778 Intermediate Similarity NPC471599
0.7768 Intermediate Similarity NPC50223
0.7767 Intermediate Similarity NPC470379
0.7767 Intermediate Similarity NPC470373
0.7757 Intermediate Similarity NPC244878
0.7745 Intermediate Similarity NPC92974
0.7745 Intermediate Similarity NPC215556
0.7724 Intermediate Similarity NPC155529
0.7723 Intermediate Similarity NPC186148
0.7714 Intermediate Similarity NPC163228
0.7714 Intermediate Similarity NPC101051
0.7714 Intermediate Similarity NPC476053
0.7685 Intermediate Similarity NPC219038
0.7685 Intermediate Similarity NPC20673
0.7679 Intermediate Similarity NPC208307
0.767 Intermediate Similarity NPC206614
0.767 Intermediate Similarity NPC474323
0.7664 Intermediate Similarity NPC45125
0.7664 Intermediate Similarity NPC151093
0.7658 Intermediate Similarity NPC474285
0.7658 Intermediate Similarity NPC254538
0.7647 Intermediate Similarity NPC58219
0.7647 Intermediate Similarity NPC79549
0.7647 Intermediate Similarity NPC177629
0.7642 Intermediate Similarity NPC173347
0.7642 Intermediate Similarity NPC476009
0.7642 Intermediate Similarity NPC306041
0.7638 Intermediate Similarity NPC75616
0.7619 Intermediate Similarity NPC190294
0.7611 Intermediate Similarity NPC41551
0.76 Intermediate Similarity NPC259296
0.76 Intermediate Similarity NPC98276
0.7596 Intermediate Similarity NPC171360
0.7596 Intermediate Similarity NPC133888
0.7596 Intermediate Similarity NPC184463
0.7596 Intermediate Similarity NPC57304
0.7596 Intermediate Similarity NPC29821
0.7596 Intermediate Similarity NPC35959
0.7596 Intermediate Similarity NPC63193
0.7596 Intermediate Similarity NPC155215
0.7596 Intermediate Similarity NPC293001
0.7589 Intermediate Similarity NPC475960
0.7586 Intermediate Similarity NPC88945
0.7583 Intermediate Similarity NPC27363
0.7581 Intermediate Similarity NPC471855
0.7573 Intermediate Similarity NPC22918
0.757 Intermediate Similarity NPC181151
0.757 Intermediate Similarity NPC161493
0.757 Intermediate Similarity NPC474313
0.7565 Intermediate Similarity NPC132668
0.7563 Intermediate Similarity NPC42675
0.7547 Intermediate Similarity NPC36954
0.7547 Intermediate Similarity NPC213698
0.7544 Intermediate Similarity NPC474750
0.7544 Intermediate Similarity NPC471251
0.7542 Intermediate Similarity NPC219656
0.7541 Intermediate Similarity NPC152091
0.7524 Intermediate Similarity NPC258216
0.7524 Intermediate Similarity NPC475912
0.7524 Intermediate Similarity NPC212486
0.7524 Intermediate Similarity NPC476300
0.7523 Intermediate Similarity NPC98859
0.7523 Intermediate Similarity NPC4637
0.7523 Intermediate Similarity NPC471401
0.7522 Intermediate Similarity NPC118225
0.7521 Intermediate Similarity NPC473304
0.752 Intermediate Similarity NPC225385
0.752 Intermediate Similarity NPC104585
0.752 Intermediate Similarity NPC298783
0.752 Intermediate Similarity NPC157817
0.75 Intermediate Similarity NPC303451
0.75 Intermediate Similarity NPC297474
0.75 Intermediate Similarity NPC54065
0.75 Intermediate Similarity NPC6414
0.75 Intermediate Similarity NPC35809
0.748 Intermediate Similarity NPC311534
0.748 Intermediate Similarity NPC289700
0.748 Intermediate Similarity NPC127656
0.748 Intermediate Similarity NPC62172
0.7479 Intermediate Similarity NPC281840
0.7477 Intermediate Similarity NPC76862
0.7477 Intermediate Similarity NPC158416
0.7477 Intermediate Similarity NPC39859
0.7477 Intermediate Similarity NPC91771
0.7477 Intermediate Similarity NPC142529
0.7477 Intermediate Similarity NPC213078
0.7477 Intermediate Similarity NPC54731
0.7477 Intermediate Similarity NPC470883
0.7476 Intermediate Similarity NPC178875
0.7476 Intermediate Similarity NPC148534
0.7476 Intermediate Similarity NPC217983
0.7476 Intermediate Similarity NPC202672
0.7476 Intermediate Similarity NPC207114

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC197813 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
0.7478 Intermediate Similarity NPD6053 Discontinued
0.7459 Intermediate Similarity NPD7507 Approved
0.7434 Intermediate Similarity NPD6686 Approved
0.7414 Intermediate Similarity NPD8133 Approved
0.728 Intermediate Similarity NPD7319 Approved
0.7273 Intermediate Similarity NPD7503 Approved
0.7131 Intermediate Similarity NPD8513 Phase 3
0.7094 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD6412 Phase 2
0.7043 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD6698 Approved
0.7009 Intermediate Similarity NPD46 Approved
0.6992 Remote Similarity NPD8516 Approved
0.6992 Remote Similarity NPD8515 Approved
0.6992 Remote Similarity NPD8033 Approved
0.6992 Remote Similarity NPD8517 Approved
0.6885 Remote Similarity NPD7327 Approved
0.6885 Remote Similarity NPD7328 Approved
0.6875 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6371 Approved
0.6829 Remote Similarity NPD7516 Approved
0.6774 Remote Similarity NPD8377 Approved
0.6774 Remote Similarity NPD8294 Approved
0.6724 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6724 Remote Similarity NPD4056 Clinical (unspecified phase)
0.672 Remote Similarity NPD8378 Approved
0.672 Remote Similarity NPD8296 Approved
0.672 Remote Similarity NPD8380 Approved
0.672 Remote Similarity NPD8335 Approved
0.672 Remote Similarity NPD8379 Approved
0.6667 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD7736 Approved
0.664 Remote Similarity NPD6319 Approved
0.6636 Remote Similarity NPD4249 Approved
0.6612 Remote Similarity NPD6882 Approved
0.6606 Remote Similarity NPD1695 Approved
0.6589 Remote Similarity NPD8293 Discontinued
0.6574 Remote Similarity NPD4250 Approved
0.6574 Remote Similarity NPD4251 Approved
0.6571 Remote Similarity NPD6435 Approved
0.6562 Remote Similarity NPD7492 Approved
0.6557 Remote Similarity NPD4632 Approved
0.6542 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6535 Remote Similarity NPD8080 Discontinued
0.6512 Remote Similarity NPD8451 Approved
0.6512 Remote Similarity NPD6616 Approved
0.6508 Remote Similarity NPD6054 Approved
0.6486 Remote Similarity NPD7983 Approved
0.6484 Remote Similarity NPD7830 Approved
0.6484 Remote Similarity NPD7829 Approved
0.6484 Remote Similarity NPD7642 Approved
0.648 Remote Similarity NPD7641 Discontinued
0.6475 Remote Similarity NPD8297 Approved
0.6462 Remote Similarity NPD8448 Approved
0.6462 Remote Similarity NPD8074 Phase 3
0.6462 Remote Similarity NPD7078 Approved
0.6457 Remote Similarity NPD6015 Approved
0.6457 Remote Similarity NPD6016 Approved
0.6457 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6441 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6417 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6406 Remote Similarity NPD5988 Approved
0.64 Remote Similarity NPD8295 Clinical (unspecified phase)
0.64 Remote Similarity NPD7115 Discovery
0.6396 Remote Similarity NPD7838 Discovery
0.6393 Remote Similarity NPD6650 Approved
0.6393 Remote Similarity NPD6649 Approved
0.6381 Remote Similarity NPD5368 Approved
0.6378 Remote Similarity NPD6059 Approved
0.6364 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6373 Approved
0.6364 Remote Similarity NPD6372 Approved
0.6357 Remote Similarity NPD8328 Phase 3
0.6355 Remote Similarity NPD7154 Phase 3
0.6333 Remote Similarity NPD5697 Approved
0.6316 Remote Similarity NPD8391 Approved
0.6316 Remote Similarity NPD8390 Approved
0.6316 Remote Similarity NPD8392 Approved
0.6316 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6308 Remote Similarity NPD8342 Approved
0.6308 Remote Similarity NPD8340 Approved
0.6308 Remote Similarity NPD8341 Approved
0.6308 Remote Similarity NPD8299 Approved
0.6281 Remote Similarity NPD6881 Approved
0.6281 Remote Similarity NPD6899 Approved
0.6277 Remote Similarity NPD7966 Clinical (unspecified phase)
0.625 Remote Similarity NPD5739 Approved
0.625 Remote Similarity NPD6402 Approved
0.625 Remote Similarity NPD6675 Approved
0.625 Remote Similarity NPD6008 Approved
0.625 Remote Similarity NPD7128 Approved
0.625 Remote Similarity NPD5785 Approved
0.6239 Remote Similarity NPD6082 Clinical (unspecified phase)
0.623 Remote Similarity NPD6012 Approved
0.623 Remote Similarity NPD6014 Approved
0.623 Remote Similarity NPD6013 Approved
0.6228 Remote Similarity NPD5282 Discontinued
0.6226 Remote Similarity NPD4822 Approved
0.6226 Remote Similarity NPD4820 Approved
0.6226 Remote Similarity NPD4821 Approved
0.6226 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6226 Remote Similarity NPD4819 Approved
0.6204 Remote Similarity NPD5362 Discontinued
0.6202 Remote Similarity NPD5983 Phase 2
0.6202 Remote Similarity NPD8269 Approved
0.6202 Remote Similarity NPD8267 Approved
0.6202 Remote Similarity NPD8268 Approved
0.6202 Remote Similarity NPD8266 Approved
0.6202 Remote Similarity NPD8444 Approved
0.6198 Remote Similarity NPD5701 Approved
0.6182 Remote Similarity NPD5786 Approved
0.6179 Remote Similarity NPD7290 Approved
0.6179 Remote Similarity NPD7102 Approved
0.6179 Remote Similarity NPD6883 Approved
0.6168 Remote Similarity NPD5369 Approved
0.6154 Remote Similarity NPD4225 Approved
0.6154 Remote Similarity NPD7638 Approved
0.6148 Remote Similarity NPD7320 Approved
0.6148 Remote Similarity NPD7260 Phase 2
0.6148 Remote Similarity NPD6011 Approved
0.614 Remote Similarity NPD5779 Approved
0.614 Remote Similarity NPD5778 Approved
0.6134 Remote Similarity NPD8083 Approved
0.6134 Remote Similarity NPD8138 Approved
0.6134 Remote Similarity NPD8084 Approved
0.6134 Remote Similarity NPD8139 Approved
0.6134 Remote Similarity NPD8085 Approved
0.6134 Remote Similarity NPD8086 Approved
0.6134 Remote Similarity NPD8082 Approved
0.6129 Remote Similarity NPD6847 Approved
0.6129 Remote Similarity NPD6869 Approved
0.6129 Remote Similarity NPD8130 Phase 1
0.6129 Remote Similarity NPD6617 Approved
0.6121 Remote Similarity NPD7839 Suspended
0.6107 Remote Similarity NPD7604 Phase 2
0.6102 Remote Similarity NPD7640 Approved
0.6102 Remote Similarity NPD7639 Approved
0.6098 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6091 Remote Similarity NPD5363 Approved
0.6083 Remote Similarity NPD8276 Approved
0.6083 Remote Similarity NPD8275 Approved
0.6068 Remote Similarity NPD6084 Phase 2
0.6068 Remote Similarity NPD6083 Phase 2
0.6055 Remote Similarity NPD4788 Approved
0.605 Remote Similarity NPD5344 Discontinued
0.6048 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6048 Remote Similarity NPD4634 Approved
0.6045 Remote Similarity NPD8336 Approved
0.6045 Remote Similarity NPD8337 Approved
0.6038 Remote Similarity NPD4238 Approved
0.6038 Remote Similarity NPD4268 Approved
0.6038 Remote Similarity NPD4271 Approved
0.6038 Remote Similarity NPD4802 Phase 2
0.6034 Remote Similarity NPD5695 Phase 3
0.6033 Remote Similarity NPD8081 Approved
0.6018 Remote Similarity NPD6101 Approved
0.6018 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6017 Remote Similarity NPD5696 Approved
0.6015 Remote Similarity NPD6336 Discontinued
0.6 Remote Similarity NPD5211 Phase 2
0.6 Remote Similarity NPD6399 Phase 3
0.5985 Remote Similarity NPD6845 Suspended
0.5984 Remote Similarity NPD8393 Approved
0.5966 Remote Similarity NPD4696 Approved
0.5966 Remote Similarity NPD5285 Approved
0.5966 Remote Similarity NPD5286 Approved
0.5963 Remote Similarity NPD4269 Approved
0.5963 Remote Similarity NPD4270 Approved
0.5954 Remote Similarity NPD6921 Approved
0.5938 Remote Similarity NPD6274 Approved
0.5932 Remote Similarity NPD4755 Approved
0.5926 Remote Similarity NPD6033 Approved
0.5913 Remote Similarity NPD8034 Phase 2
0.5913 Remote Similarity NPD8035 Phase 2
0.5913 Remote Similarity NPD6411 Approved
0.5909 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3669 Approved
0.5902 Remote Similarity NPD5141 Approved
0.589 Remote Similarity NPD7685 Pre-registration
0.5873 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5872 Remote Similarity NPD1779 Approved
0.5872 Remote Similarity NPD1780 Approved
0.587 Remote Similarity NPD8338 Approved
0.5868 Remote Similarity NPD5224 Approved
0.5868 Remote Similarity NPD4633 Approved
0.5868 Remote Similarity NPD5226 Approved
0.5868 Remote Similarity NPD5225 Approved
0.5865 Remote Similarity NPD6067 Discontinued
0.5856 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5841 Remote Similarity NPD7524 Approved
0.5839 Remote Similarity NPD5956 Approved
0.5833 Remote Similarity NPD4700 Approved
0.582 Remote Similarity NPD5175 Approved
0.582 Remote Similarity NPD5174 Approved
0.5806 Remote Similarity NPD8307 Discontinued
0.5806 Remote Similarity NPD8140 Approved
0.5806 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5802 Remote Similarity NPD7101 Approved

Structure

External Identifiers

PubChem CID   162823
ChEMBL   CHEMBL463751
ZINC  

Physicochemical Properties

Molecular Weight:  448.16
ALogP:  -2.9888
MLogP:  2.23
XLogP:  -1.262
# Rotatable Bonds:  15
Polar Surface Area:  181.44
# H-Bond Aceptor:  12
# H-Bond Donor:  5
# Rings:  3
# Heavy Atoms:  31

Download Data

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