Natural Product: NPC476499

Natural Product ID:  NPC476499
Common Name:   Pseudokobusine
IUPAC Name:  
Synonyms:   Pseudokobusine
Molecular Formula:   C20H27NO3
Standard InCHIKey:  VDBKGYFMEGDQHS-NKUBTWRXSA-N
Standard InCHI:  InChI=1S/C20H27NO3/c1-9-10-6-11-14-18-5-3-4-17(2)8-21(14)20(24,16(17)18)7-19(11,15(9)23)13(18)12(10)22/h10-16,22-24H,1,3-8H2,2H3/t10-,11+,12+,13+,14?,15-,16-,17+,18+,19?,20+/m1/s1
Canonical SMILES:  O[C@H]1[C@@H]2C[C@@H]3C4([C@@H]1[C@@]15CCC[C@@]6([C@H]5[C@@](C4)(N(C31)C6)O)C)[C@@H](C2=C)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
NPO33634.1 Aconitum yesoense var. macroyesoense Under-species Ranunculaceae Eukaryota roots PMID[18044843]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 840000 nM 18044843
NPT2 Others Unspecified IC50 > 5 ug/ml 18044843
NPT81 Cell Line A549 Homo sapiens GI50 > 20000 nM 25770782
NPT90 Cell Line DU-145 Homo sapiens GI50 > 20000 nM 25770782
NPT91 Cell Line KB Homo sapiens GI50 > 20000 nM 25770782
NPT2 Others Unspecified GI50 > 20000 nM 25770782

  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 NPC476499 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
0.981 High Similarity NPC476498
0.8559 High Similarity NPC287764
0.8288 Intermediate Similarity NPC46981
0.7705 Intermediate Similarity NPC476504
0.7661 Intermediate Similarity NPC476503
0.7658 Intermediate Similarity NPC91604
0.7561 Intermediate Similarity NPC238323
0.7458 Intermediate Similarity NPC139778
0.735 Intermediate Similarity NPC8009
0.735 Intermediate Similarity NPC83047
0.735 Intermediate Similarity NPC267217
0.735 Intermediate Similarity NPC48127
0.7328 Intermediate Similarity NPC212874
0.7321 Intermediate Similarity NPC289140
0.704 Intermediate Similarity NPC475887
0.6929 Remote Similarity NPC99905
0.6929 Remote Similarity NPC96080
0.6929 Remote Similarity NPC208118
0.6885 Remote Similarity NPC472359
0.687 Remote Similarity NPC470537
0.6864 Remote Similarity NPC176012
0.6822 Remote Similarity NPC478138
0.681 Remote Similarity NPC474164
0.6803 Remote Similarity NPC85001
0.6803 Remote Similarity NPC147835
0.6803 Remote Similarity NPC253645
0.6803 Remote Similarity NPC95920
0.6794 Remote Similarity NPC94881
0.6794 Remote Similarity NPC48886
0.6794 Remote Similarity NPC265275
0.6774 Remote Similarity NPC124358
0.6767 Remote Similarity NPC476967
0.6746 Remote Similarity NPC476502
0.6742 Remote Similarity NPC280903
0.6724 Remote Similarity NPC476903
0.672 Remote Similarity NPC478137
0.6694 Remote Similarity NPC55462
0.6694 Remote Similarity NPC86906
0.6614 Remote Similarity NPC304646
0.6614 Remote Similarity NPC28280
0.6612 Remote Similarity NPC475239
0.6583 Remote Similarity NPC50815
0.6583 Remote Similarity NPC471083
0.6574 Remote Similarity NPC47149
0.6567 Remote Similarity NPC476497
0.6555 Remote Similarity NPC201712
0.6545 Remote Similarity NPC470929
0.6529 Remote Similarity NPC241879
0.6525 Remote Similarity NPC140300
0.6514 Remote Similarity NPC109533
0.6496 Remote Similarity NPC155985
0.6493 Remote Similarity NPC476501
0.6481 Remote Similarity NPC24504
0.6452 Remote Similarity NPC159367
0.6449 Remote Similarity NPC119355
0.6449 Remote Similarity NPC202540
0.6449 Remote Similarity NPC212241
0.6449 Remote Similarity NPC248830
0.6446 Remote Similarity NPC247060
0.6446 Remote Similarity NPC476755
0.6435 Remote Similarity NPC312637
0.6429 Remote Similarity NPC79238
0.6429 Remote Similarity NPC75810
0.6422 Remote Similarity NPC78545
0.6422 Remote Similarity NPC475679
0.6422 Remote Similarity NPC71535
0.6415 Remote Similarity NPC185536
0.6393 Remote Similarity NPC473254
0.6393 Remote Similarity NPC90538
0.6389 Remote Similarity NPC472499
0.6389 Remote Similarity NPC477819
0.6389 Remote Similarity NPC472502
0.6389 Remote Similarity NPC475
0.6389 Remote Similarity NPC472500
0.6389 Remote Similarity NPC301707
0.6389 Remote Similarity NPC477817
0.6387 Remote Similarity NPC473537
0.6371 Remote Similarity NPC25340
0.6364 Remote Similarity NPC242692
0.6357 Remote Similarity NPC470538
0.6357 Remote Similarity NPC476955
0.6357 Remote Similarity NPC165396
0.6355 Remote Similarity NPC86305
0.6355 Remote Similarity NPC14112
0.6339 Remote Similarity NPC256567
0.6333 Remote Similarity NPC475249
0.6333 Remote Similarity NPC252564
0.633 Remote Similarity NPC475727
0.633 Remote Similarity NPC472742
0.633 Remote Similarity NPC80297
0.633 Remote Similarity NPC476316
0.633 Remote Similarity NPC116119
0.6324 Remote Similarity NPC212106
0.6321 Remote Similarity NPC472503
0.6321 Remote Similarity NPC308440
0.6296 Remote Similarity NPC138502
0.6296 Remote Similarity NPC257191
0.6296 Remote Similarity NPC331618
0.6281 Remote Similarity NPC275686
0.6279 Remote Similarity NPC135431
0.6262 Remote Similarity NPC104387
0.6262 Remote Similarity NPC3403
0.6262 Remote Similarity NPC240235
0.6262 Remote Similarity NPC178383
0.6262 Remote Similarity NPC231256
0.6262 Remote Similarity NPC212879
0.626 Remote Similarity NPC474583
0.626 Remote Similarity NPC293299
0.626 Remote Similarity NPC45365
0.626 Remote Similarity NPC476952
0.625 Remote Similarity NPC246956
0.625 Remote Similarity NPC232023
0.625 Remote Similarity NPC56796
0.624 Remote Similarity NPC169375
0.6239 Remote Similarity NPC472342
0.6239 Remote Similarity NPC31828
0.6231 Remote Similarity NPC209252
0.623 Remote Similarity NPC475518
0.6228 Remote Similarity NPC24277
0.6222 Remote Similarity NPC296686
0.6218 Remote Similarity NPC272732
0.6218 Remote Similarity NPC311164
0.6216 Remote Similarity NPC157655
0.6204 Remote Similarity NPC38141
0.6204 Remote Similarity NPC278091
0.6204 Remote Similarity NPC93662
0.6204 Remote Similarity NPC78067
0.6202 Remote Similarity NPC477963
0.6198 Remote Similarity NPC220111
0.6195 Remote Similarity NPC209802
0.6195 Remote Similarity NPC255882
0.6194 Remote Similarity NPC472458
0.6194 Remote Similarity NPC469943
0.6187 Remote Similarity NPC15249
0.6187 Remote Similarity NPC25455
0.6182 Remote Similarity NPC5604
0.6168 Remote Similarity NPC62657
0.6168 Remote Similarity NPC25511
0.6168 Remote Similarity NPC192638
0.6161 Remote Similarity NPC248886
0.616 Remote Similarity NPC36497
0.6159 Remote Similarity NPC309249
0.6147 Remote Similarity NPC307336
0.6147 Remote Similarity NPC260301
0.6143 Remote Similarity NPC122819
0.6142 Remote Similarity NPC274895
0.6136 Remote Similarity NPC96731
0.6134 Remote Similarity NPC243985
0.6134 Remote Similarity NPC280710
0.6132 Remote Similarity NPC111234
0.6131 Remote Similarity NPC96010
0.6131 Remote Similarity NPC317654
0.6127 Remote Similarity NPC297058
0.6127 Remote Similarity NPC474210
0.6124 Remote Similarity NPC80834
0.6124 Remote Similarity NPC469968
0.6121 Remote Similarity NPC473436
0.6116 Remote Similarity NPC476893
0.6116 Remote Similarity NPC240650
0.6115 Remote Similarity NPC478139
0.6111 Remote Similarity NPC230704
0.6111 Remote Similarity NPC476756
0.6111 Remote Similarity NPC244982
0.6111 Remote Similarity NPC70982
0.6111 Remote Similarity NPC103822
0.6106 Remote Similarity NPC171639
0.6106 Remote Similarity NPC211135
0.6106 Remote Similarity NPC477818
0.6106 Remote Similarity NPC110778
0.6106 Remote Similarity NPC85095
0.6106 Remote Similarity NPC216420
0.6099 Remote Similarity NPC150057
0.6099 Remote Similarity NPC147753
0.6094 Remote Similarity NPC472313
0.6091 Remote Similarity NPC102708
0.6091 Remote Similarity NPC42853
0.6091 Remote Similarity NPC472501
0.6091 Remote Similarity NPC244385
0.6091 Remote Similarity NPC6978
0.6091 Remote Similarity NPC167037
0.6091 Remote Similarity NPC138621
0.609 Remote Similarity NPC35037
0.6087 Remote Similarity NPC121981
0.6087 Remote Similarity NPC477352
0.6087 Remote Similarity NPC261266
0.6087 Remote Similarity NPC6391
0.6087 Remote Similarity NPC139724
0.6083 Remote Similarity NPC30477
0.6083 Remote Similarity NPC174117
0.6083 Remote Similarity NPC476894
0.608 Remote Similarity NPC470596
0.6071 Remote Similarity NPC23852
0.6071 Remote Similarity NPC209620
0.6068 Remote Similarity NPC101886
0.6068 Remote Similarity NPC105495
0.6068 Remote Similarity NPC470361
0.6066 Remote Similarity NPC476895
0.6055 Remote Similarity NPC91573
0.6053 Remote Similarity NPC124172
0.6053 Remote Similarity NPC86238

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476499 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
0.6746 Remote Similarity NPD7755 Approved
0.6746 Remote Similarity NPD7754 Approved
0.6387 Remote Similarity NPD7919 Phase 3
0.6387 Remote Similarity NPD7920 Phase 3
0.6333 Remote Similarity NPD8088 Phase 1
0.624 Remote Similarity NPD7646 Clinical (unspecified phase)
0.616 Remote Similarity NPD7333 Discontinued
0.6143 Remote Similarity NPD8449 Approved
0.6099 Remote Similarity NPD8450 Suspended
0.6083 Remote Similarity NPD7991 Discontinued
0.6032 Remote Similarity NPD6920 Discontinued
0.6016 Remote Similarity NPD8418 Phase 2
0.6 Remote Similarity NPD8077 Approved
0.6 Remote Similarity NPD8078 Approved
0.5982 Remote Similarity NPD7525 Registered
0.5938 Remote Similarity NPD6415 Discontinued
0.5878 Remote Similarity NPD7335 Phase 2
0.5878 Remote Similarity NPD7336 Phase 2
0.5878 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5873 Remote Similarity NPD7911 Approved
0.5873 Remote Similarity NPD7912 Approved
0.5873 Remote Similarity NPD7987 Approved
0.5873 Remote Similarity NPD7986 Approved
0.5781 Remote Similarity NPD8040 Discontinued
0.5763 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5738 Remote Similarity NPD5771 Approved
0.5736 Remote Similarity NPD7990 Approved
0.5736 Remote Similarity NPD7989 Approved
0.5735 Remote Similarity NPD7517 Approved
0.5735 Remote Similarity NPD7519 Approved
0.5735 Remote Similarity NPD7518 Approved
0.5726 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8298 Phase 2
0.5692 Remote Similarity NPD8174 Phase 2
0.5678 Remote Similarity NPD8308 Discontinued
0.5676 Remote Similarity NPD6942 Approved
0.5676 Remote Similarity NPD7339 Approved
0.5625 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5614 Remote Similarity NPD6929 Approved

Structure

External Identifiers

PubChem CID   44445682
ChEMBL   CHEMBL249462
ZINC  

Physicochemical Properties

Molecular Weight:  329.20
ALogP:  -2.3552
MLogP:  3.22
XLogP:  0.709
# Rotatable Bonds:  4
Polar Surface Area:  63.93
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  24

Download Data

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