Natural Product: NPC7905

Natural Product ID:  NPC7905
Common Name:   (4S)-4,5-Dihydro-4-Hydroxygeldanamycin
IUPAC Name:   [(3R,5S,6R,7S,8E,10S,11S,13S,14E)-6,13-dihydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,14,18-tetraen-10-yl] carbamate
Synonyms:  
Molecular Formula:   C29H42N2O10
Standard InCHIKey:  HNYXYDNFRIJYMY-HBDFPOJRSA-N
Standard InCHI:  InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10+,17-11+/t14-,15+,18-,22+,23+,24-,26+/m1/s1
Canonical SMILES:  CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)N=C(O)/C(=C/[C@H](C[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)O)/C
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
NPO13391.6 Streptomyces hygroscopicus 17997 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 10500 nM 22849774

  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 NPC7905 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 NPC315652
0.9811 High Similarity NPC5485
0.9636 High Similarity NPC473808
0.9541 High Similarity NPC271621
0.9541 High Similarity NPC59751
0.9541 High Similarity NPC27413
0.9279 High Similarity NPC296361
0.9035 High Similarity NPC315915
0.8522 High Similarity NPC316325
0.8049 Intermediate Similarity NPC473249
0.7719 Intermediate Similarity NPC472616
0.75 Intermediate Similarity NPC472615
0.7458 Intermediate Similarity NPC133729
0.735 Intermediate Similarity NPC154601
0.7288 Intermediate Similarity NPC251330
0.7071 Intermediate Similarity NPC316249
0.7068 Intermediate Similarity NPC314361
0.7059 Intermediate Similarity NPC271269
0.7049 Intermediate Similarity NPC170375
0.6923 Remote Similarity NPC469494
0.6847 Remote Similarity NPC472614
0.6814 Remote Similarity NPC471399
0.6777 Remote Similarity NPC472751
0.6777 Remote Similarity NPC472749
0.6752 Remote Similarity NPC472162
0.6752 Remote Similarity NPC472166
0.6748 Remote Similarity NPC24389
0.6748 Remote Similarity NPC133625
0.6746 Remote Similarity NPC471645
0.672 Remote Similarity NPC469865
0.6694 Remote Similarity NPC472748
0.6692 Remote Similarity NPC469515
0.6667 Remote Similarity NPC307903
0.6667 Remote Similarity NPC140251
0.6642 Remote Similarity NPC477793
0.6642 Remote Similarity NPC329919
0.6638 Remote Similarity NPC121825
0.6612 Remote Similarity NPC472750
0.6612 Remote Similarity NPC472747
0.6612 Remote Similarity NPC472755
0.661 Remote Similarity NPC472167
0.6609 Remote Similarity NPC472010
0.6607 Remote Similarity NPC472009
0.6585 Remote Similarity NPC469853
0.6581 Remote Similarity NPC233273
0.6581 Remote Similarity NPC205546
0.6581 Remote Similarity NPC50902
0.6581 Remote Similarity NPC189764
0.6552 Remote Similarity NPC472613
0.6552 Remote Similarity NPC469645
0.6552 Remote Similarity NPC469692
0.6552 Remote Similarity NPC475098
0.6552 Remote Similarity NPC189651
0.6549 Remote Similarity NPC472007
0.6532 Remote Similarity NPC475150
0.6525 Remote Similarity NPC288350
0.6525 Remote Similarity NPC173329
0.6525 Remote Similarity NPC175614
0.6512 Remote Similarity NPC475642
0.6512 Remote Similarity NPC476190
0.6504 Remote Similarity NPC201128
0.6504 Remote Similarity NPC469852
0.6491 Remote Similarity NPC472008
0.6486 Remote Similarity NPC477786
0.6486 Remote Similarity NPC477784
0.6486 Remote Similarity NPC477785
0.648 Remote Similarity NPC473578
0.6471 Remote Similarity NPC20066
0.6471 Remote Similarity NPC110294
0.6471 Remote Similarity NPC265662
0.6446 Remote Similarity NPC46998
0.6446 Remote Similarity NPC110443
0.6446 Remote Similarity NPC128733
0.6446 Remote Similarity NPC185141
0.6446 Remote Similarity NPC133907
0.6429 Remote Similarity NPC122926
0.6429 Remote Similarity NPC113012
0.6417 Remote Similarity NPC161855
0.6417 Remote Similarity NPC300584
0.641 Remote Similarity NPC472196
0.641 Remote Similarity NPC472195
0.641 Remote Similarity NPC238090
0.6393 Remote Similarity NPC473596
0.6393 Remote Similarity NPC128501
0.6393 Remote Similarity NPC472754
0.6393 Remote Similarity NPC469598
0.6389 Remote Similarity NPC473536
0.6383 Remote Similarity NPC230889
0.6379 Remote Similarity NPC166554
0.6379 Remote Similarity NPC265856
0.6378 Remote Similarity NPC29501
0.6372 Remote Similarity NPC77971
0.6356 Remote Similarity NPC159698
0.6348 Remote Similarity NPC116231
0.6348 Remote Similarity NPC106051
0.6341 Remote Similarity NPC474563
0.6333 Remote Similarity NPC266842
0.633 Remote Similarity NPC231739
0.6328 Remote Similarity NPC317687
0.6328 Remote Similarity NPC66108
0.6324 Remote Similarity NPC68293
0.6324 Remote Similarity NPC262845
0.6316 Remote Similarity NPC472161
0.6316 Remote Similarity NPC475383
0.6316 Remote Similarity NPC469483
0.6316 Remote Similarity NPC156379
0.6311 Remote Similarity NPC472753
0.6311 Remote Similarity NPC175531
0.6303 Remote Similarity NPC36954
0.6296 Remote Similarity NPC204639
0.629 Remote Similarity NPC472756
0.629 Remote Similarity NPC74035
0.6283 Remote Similarity NPC243618
0.6283 Remote Similarity NPC70424
0.6281 Remote Similarity NPC187268
0.6271 Remote Similarity NPC295204
0.6271 Remote Similarity NPC288240
0.6271 Remote Similarity NPC162205
0.6271 Remote Similarity NPC273579
0.6261 Remote Similarity NPC300779
0.6261 Remote Similarity NPC241054
0.626 Remote Similarity NPC189609
0.626 Remote Similarity NPC6531
0.626 Remote Similarity NPC140591
0.626 Remote Similarity NPC324017
0.626 Remote Similarity NPC320019
0.626 Remote Similarity NPC39996
0.626 Remote Similarity NPC197835
0.626 Remote Similarity NPC303653
0.626 Remote Similarity NPC291500
0.625 Remote Similarity NPC473291
0.625 Remote Similarity NPC195645
0.625 Remote Similarity NPC477487
0.625 Remote Similarity NPC180722
0.625 Remote Similarity NPC165332
0.625 Remote Similarity NPC317107
0.6241 Remote Similarity NPC109607
0.6241 Remote Similarity NPC107338
0.6239 Remote Similarity NPC477684
0.6239 Remote Similarity NPC474232
0.6239 Remote Similarity NPC473448
0.6231 Remote Similarity NPC103391
0.6231 Remote Similarity NPC472536
0.6222 Remote Similarity NPC315783
0.6222 Remote Similarity NPC16709
0.622 Remote Similarity NPC471400
0.622 Remote Similarity NPC298484
0.622 Remote Similarity NPC38154
0.6218 Remote Similarity NPC116930
0.6218 Remote Similarity NPC65829
0.6218 Remote Similarity NPC5418
0.6218 Remote Similarity NPC71589
0.6207 Remote Similarity NPC53454
0.6207 Remote Similarity NPC472011
0.6202 Remote Similarity NPC476269
0.6198 Remote Similarity NPC167380
0.6198 Remote Similarity NPC40812
0.6195 Remote Similarity NPC471595
0.6186 Remote Similarity NPC472197
0.6186 Remote Similarity NPC146852
0.6183 Remote Similarity NPC30196
0.6181 Remote Similarity NPC471672
0.6179 Remote Similarity NPC313234
0.6179 Remote Similarity NPC469851
0.6179 Remote Similarity NPC476270
0.6179 Remote Similarity NPC474339
0.6179 Remote Similarity NPC164598
0.6179 Remote Similarity NPC472643
0.6179 Remote Similarity NPC316250
0.6179 Remote Similarity NPC15993
0.6176 Remote Similarity NPC470922
0.6174 Remote Similarity NPC475461
0.6174 Remote Similarity NPC261721
0.6174 Remote Similarity NPC305475
0.6174 Remote Similarity NPC311163
0.6174 Remote Similarity NPC472136
0.6172 Remote Similarity NPC477997
0.617 Remote Similarity NPC78189
0.6167 Remote Similarity NPC471141
0.6165 Remote Similarity NPC476529
0.6165 Remote Similarity NPC475775
0.6165 Remote Similarity NPC241050
0.6161 Remote Similarity NPC112868
0.616 Remote Similarity NPC220964
0.616 Remote Similarity NPC475676
0.6154 Remote Similarity NPC139418
0.6154 Remote Similarity NPC471054
0.6154 Remote Similarity NPC307092
0.6148 Remote Similarity NPC472015
0.6148 Remote Similarity NPC475653
0.6148 Remote Similarity NPC306908
0.6142 Remote Similarity NPC474664
0.6142 Remote Similarity NPC233379
0.6142 Remote Similarity NPC14862
0.6142 Remote Similarity NPC473807
0.614 Remote Similarity NPC161670
0.614 Remote Similarity NPC96259
0.614 Remote Similarity NPC9868
0.614 Remote Similarity NPC141193
0.614 Remote Similarity NPC31086

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC7905 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
0.9083 High Similarity NPD7116 Clinical (unspecified phase)
0.8522 High Similarity NPD7500 Approved
0.8462 Intermediate Similarity NPD7299 Clinical (unspecified phase)
0.8319 Intermediate Similarity NPD7623 Phase 3
0.8319 Intermediate Similarity NPD7624 Clinical (unspecified phase)
0.8049 Intermediate Similarity NPD7747 Phase 1
0.8049 Intermediate Similarity NPD7746 Phase 1
0.7934 Intermediate Similarity NPD7739 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD7601 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7505 Discontinued
0.6522 Remote Similarity NPD46 Approved
0.6522 Remote Similarity NPD6698 Approved
0.6429 Remote Similarity NPD6421 Discontinued
0.625 Remote Similarity NPD7839 Suspended
0.6222 Remote Similarity NPD7829 Approved
0.6222 Remote Similarity NPD7830 Approved
0.6195 Remote Similarity NPD6110 Phase 1
0.6131 Remote Similarity NPD4816 Clinical (unspecified phase)
0.6103 Remote Similarity NPD7642 Approved
0.6094 Remote Similarity NPD6413 Approved
0.6091 Remote Similarity NPD4756 Discovery
0.609 Remote Similarity NPD7641 Discontinued
0.6087 Remote Similarity NPD8074 Phase 3
0.6084 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6074 Remote Similarity NPD8444 Approved
0.6071 Remote Similarity NPD6914 Discontinued
0.6029 Remote Similarity NPD8080 Discontinued
0.6016 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6686 Approved
0.6014 Remote Similarity NPD8415 Approved
0.6 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5966 Remote Similarity NPD7838 Discovery
0.5938 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5917 Remote Similarity NPD7983 Approved
0.5915 Remote Similarity NPD7260 Phase 2
0.5913 Remote Similarity NPD7154 Phase 3
0.5899 Remote Similarity NPD8273 Phase 1
0.5839 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5785 Approved
0.5827 Remote Similarity NPD1407 Approved
0.5827 Remote Similarity NPD2258 Approved
0.5827 Remote Similarity NPD2259 Approved
0.5802 Remote Similarity NPD6371 Approved
0.5802 Remote Similarity NPD6420 Discontinued
0.5764 Remote Similarity NPD6845 Suspended
0.5755 Remote Similarity NPD3704 Approved
0.5694 Remote Similarity NPD2101 Approved
0.5678 Remote Similarity NPD5363 Approved
0.5674 Remote Similarity NPD8451 Approved
0.5667 Remote Similarity NPD8384 Approved
0.5662 Remote Similarity NPD7115 Discovery
0.5635 Remote Similarity NPD4225 Approved
0.5634 Remote Similarity NPD8448 Approved
0.5625 Remote Similarity NPD8391 Approved
0.5625 Remote Similarity NPD8390 Approved
0.5625 Remote Similarity NPD8392 Approved
0.5615 Remote Similarity NPD5357 Phase 1
0.5614 Remote Similarity NPD3732 Approved
0.5607 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5603 Remote Similarity NPD8340 Approved
0.5603 Remote Similarity NPD8342 Approved
0.5603 Remote Similarity NPD8341 Approved
0.5603 Remote Similarity NPD8299 Approved

Structure

External Identifiers

PubChem CID   66553960
ChEMBL   CHEMBL2087235
ZINC  

Physicochemical Properties

Molecular Weight:  578.28
ALogP:  0.6557
MLogP:  3.33
XLogP:  1.442
# Rotatable Bonds:  16
Polar Surface Area:  188.19
# H-Bond Aceptor:  12
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  41

Download Data

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Similar NPs/Drugs