Natural Product: NPC53245

Natural Product ID:  NPC53245
Common Name:   (5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,17-Dione
IUPAC Name:   (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Synonyms:  
Molecular Formula:   C19H28O2
Standard InCHIKey:  RAJWOBJTTGJROA-QJISAEMRSA-N
Standard InCHI:  InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
Canonical SMILES:  O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 29081 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 32642.7 nM PubChem BioAssay data set
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set

  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 NPC53245 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 NPC288296
0.9615 High Similarity NPC151464
0.9615 High Similarity NPC143597
0.9423 High Similarity NPC184819
0.9245 High Similarity NPC474105
0.8364 Intermediate Similarity NPC307063
0.8302 Intermediate Similarity NPC274182
0.8246 Intermediate Similarity NPC127798
0.7937 Intermediate Similarity NPC473225
0.7925 Intermediate Similarity NPC247786
0.7925 Intermediate Similarity NPC293343
0.7925 Intermediate Similarity NPC258672
0.7903 Intermediate Similarity NPC96812
0.7903 Intermediate Similarity NPC168824
0.7903 Intermediate Similarity NPC39462
0.7903 Intermediate Similarity NPC189917
0.7903 Intermediate Similarity NPC107704
0.7903 Intermediate Similarity NPC43300
0.7812 Intermediate Similarity NPC6120
0.7812 Intermediate Similarity NPC327728
0.7812 Intermediate Similarity NPC477857
0.7812 Intermediate Similarity NPC321732
0.7812 Intermediate Similarity NPC324607
0.7812 Intermediate Similarity NPC213178
0.7812 Intermediate Similarity NPC474962
0.7812 Intermediate Similarity NPC131892
0.7736 Intermediate Similarity NPC294440
0.7692 Intermediate Similarity NPC108131
0.7692 Intermediate Similarity NPC40574
0.7619 Intermediate Similarity NPC268736
0.7619 Intermediate Similarity NPC42060
0.7619 Intermediate Similarity NPC323005
0.7619 Intermediate Similarity NPC477931
0.7576 Intermediate Similarity NPC58057
0.7576 Intermediate Similarity NPC197701
0.7576 Intermediate Similarity NPC151018
0.7576 Intermediate Similarity NPC126642
0.7576 Intermediate Similarity NPC89310
0.7576 Intermediate Similarity NPC473267
0.7576 Intermediate Similarity NPC320549
0.7576 Intermediate Similarity NPC156277
0.7547 Intermediate Similarity NPC173996
0.7547 Intermediate Similarity NPC285814
0.7547 Intermediate Similarity NPC83187
0.7547 Intermediate Similarity NPC40249
0.7547 Intermediate Similarity NPC98246
0.7547 Intermediate Similarity NPC131981
0.7538 Intermediate Similarity NPC139397
0.7538 Intermediate Similarity NPC196197
0.75 Intermediate Similarity NPC474221
0.75 Intermediate Similarity NPC130459
0.75 Intermediate Similarity NPC478180
0.7463 Intermediate Similarity NPC310766
0.7463 Intermediate Similarity NPC232112
0.7463 Intermediate Similarity NPC474123
0.7424 Intermediate Similarity NPC260040
0.7424 Intermediate Similarity NPC476731
0.7424 Intermediate Similarity NPC214770
0.7424 Intermediate Similarity NPC265782
0.7424 Intermediate Similarity NPC2634
0.7424 Intermediate Similarity NPC477856
0.7424 Intermediate Similarity NPC251929
0.7424 Intermediate Similarity NPC307176
0.7407 Intermediate Similarity NPC20017
0.74 Intermediate Similarity NPC59570
0.74 Intermediate Similarity NPC45270
0.74 Intermediate Similarity NPC215118
0.74 Intermediate Similarity NPC135077
0.7385 Intermediate Similarity NPC20610
0.7353 Intermediate Similarity NPC472854
0.7353 Intermediate Similarity NPC254340
0.7353 Intermediate Similarity NPC133922
0.7353 Intermediate Similarity NPC159497
0.7313 Intermediate Similarity NPC54123
0.7313 Intermediate Similarity NPC110615
0.7313 Intermediate Similarity NPC305501
0.7313 Intermediate Similarity NPC472309
0.7308 Intermediate Similarity NPC171783
0.7273 Intermediate Similarity NPC64466
0.7273 Intermediate Similarity NPC469941
0.7273 Intermediate Similarity NPC319671
0.7273 Intermediate Similarity NPC182815
0.7273 Intermediate Similarity NPC252032
0.7273 Intermediate Similarity NPC476734
0.7246 Intermediate Similarity NPC195155
0.7246 Intermediate Similarity NPC174964
0.7246 Intermediate Similarity NPC255650
0.7246 Intermediate Similarity NPC472311
0.7246 Intermediate Similarity NPC97534
0.7246 Intermediate Similarity NPC21220
0.7246 Intermediate Similarity NPC72444
0.7246 Intermediate Similarity NPC125767
0.7246 Intermediate Similarity NPC273366
0.7246 Intermediate Similarity NPC159789
0.7206 Intermediate Similarity NPC303613
0.7206 Intermediate Similarity NPC474228
0.7164 Intermediate Similarity NPC159577
0.7164 Intermediate Similarity NPC35734
0.7164 Intermediate Similarity NPC477850
0.7164 Intermediate Similarity NPC282593
0.7164 Intermediate Similarity NPC477929
0.7143 Intermediate Similarity NPC5767
0.7143 Intermediate Similarity NPC472486
0.7143 Intermediate Similarity NPC475742
0.7143 Intermediate Similarity NPC472487
0.7121 Intermediate Similarity NPC103647
0.7121 Intermediate Similarity NPC281203
0.7121 Intermediate Similarity NPC470956
0.7121 Intermediate Similarity NPC469724
0.7121 Intermediate Similarity NPC260319
0.7121 Intermediate Similarity NPC475977
0.7121 Intermediate Similarity NPC180777
0.7121 Intermediate Similarity NPC31187
0.7121 Intermediate Similarity NPC100917
0.7121 Intermediate Similarity NPC2568
0.7121 Intermediate Similarity NPC474954
0.7115 Intermediate Similarity NPC18397
0.7101 Intermediate Similarity NPC280026
0.7101 Intermediate Similarity NPC167702
0.7101 Intermediate Similarity NPC255021
0.7097 Intermediate Similarity NPC270042
0.7059 Intermediate Similarity NPC223187
0.7059 Intermediate Similarity NPC469940
0.7059 Intermediate Similarity NPC115023
0.7059 Intermediate Similarity NPC470078
0.7059 Intermediate Similarity NPC234707
0.7042 Intermediate Similarity NPC470557
0.7042 Intermediate Similarity NPC477918
0.7042 Intermediate Similarity NPC475031
0.7042 Intermediate Similarity NPC221420
0.7042 Intermediate Similarity NPC23884
0.7042 Intermediate Similarity NPC264602
0.7042 Intermediate Similarity NPC91665
0.7031 Intermediate Similarity NPC469662
0.7031 Intermediate Similarity NPC128608
0.7015 Intermediate Similarity NPC286814
0.7 Intermediate Similarity NPC24014
0.7 Intermediate Similarity NPC212733
0.7 Intermediate Similarity NPC27349
0.7 Intermediate Similarity NPC223315
0.7 Intermediate Similarity NPC293803
0.697 Remote Similarity NPC20181
0.697 Remote Similarity NPC220210
0.6957 Remote Similarity NPC52667
0.6957 Remote Similarity NPC251705
0.6944 Remote Similarity NPC63020
0.6944 Remote Similarity NPC185465
0.6944 Remote Similarity NPC478128
0.6923 Remote Similarity NPC469791
0.6901 Remote Similarity NPC4209
0.6901 Remote Similarity NPC69408
0.6901 Remote Similarity NPC471046
0.6875 Remote Similarity NPC197238
0.6875 Remote Similarity NPC472306
0.6875 Remote Similarity NPC202118
0.6866 Remote Similarity NPC142754
0.6866 Remote Similarity NPC82477
0.6866 Remote Similarity NPC296697
0.6866 Remote Similarity NPC39157
0.6863 Remote Similarity NPC141634
0.6857 Remote Similarity NPC329866
0.6857 Remote Similarity NPC477930
0.6857 Remote Similarity NPC474797
0.6857 Remote Similarity NPC474796
0.6857 Remote Similarity NPC309852
0.6849 Remote Similarity NPC192744
0.6849 Remote Similarity NPC245029
0.6849 Remote Similarity NPC215843
0.6849 Remote Similarity NPC320144
0.6849 Remote Similarity NPC52951
0.6849 Remote Similarity NPC201459
0.6849 Remote Similarity NPC31302
0.6833 Remote Similarity NPC200258
0.6818 Remote Similarity NPC84562
0.6812 Remote Similarity NPC290058
0.6812 Remote Similarity NPC190035
0.6812 Remote Similarity NPC247195
0.6806 Remote Similarity NPC207010
0.6806 Remote Similarity NPC477919
0.6806 Remote Similarity NPC106078
0.6806 Remote Similarity NPC298168
0.6806 Remote Similarity NPC474404
0.6806 Remote Similarity NPC471035
0.6806 Remote Similarity NPC66105
0.6806 Remote Similarity NPC180199
0.6806 Remote Similarity NPC317913
0.6806 Remote Similarity NPC212661
0.6806 Remote Similarity NPC143133
0.6765 Remote Similarity NPC295788
0.6765 Remote Similarity NPC178541
0.6761 Remote Similarity NPC477934
0.6761 Remote Similarity NPC469803
0.6761 Remote Similarity NPC473171
0.6757 Remote Similarity NPC472853
0.6757 Remote Similarity NPC474509
0.6757 Remote Similarity NPC470609
0.6724 Remote Similarity NPC236623
0.6719 Remote Similarity NPC60565
0.6719 Remote Similarity NPC306750
0.6714 Remote Similarity NPC282905

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC53245 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
0.7937 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7937 Intermediate Similarity NPD5360 Phase 3
0.7903 Intermediate Similarity NPD4224 Phase 2
0.7812 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD3698 Phase 2
0.7742 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD4789 Approved
0.7692 Intermediate Similarity NPD4244 Approved
0.7692 Intermediate Similarity NPD4245 Approved
0.7576 Intermediate Similarity NPD6081 Approved
0.7576 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD5777 Approved
0.7576 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD4758 Discontinued
0.7547 Intermediate Similarity NPD343 Approved
0.7547 Intermediate Similarity NPD344 Approved
0.7547 Intermediate Similarity NPD345 Approved
0.7538 Intermediate Similarity NPD4137 Phase 3
0.7424 Intermediate Similarity NPD4691 Approved
0.7424 Intermediate Similarity NPD4747 Approved
0.7385 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD3703 Phase 2
0.7101 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD4058 Approved
0.6944 Remote Similarity NPD3671 Phase 1
0.6944 Remote Similarity NPD4776 Phase 2
0.6944 Remote Similarity NPD4777 Suspended
0.6944 Remote Similarity NPD5364 Discontinued
0.6901 Remote Similarity NPD6117 Approved
0.6857 Remote Similarity NPD5733 Approved
0.6857 Remote Similarity NPD4687 Approved
0.6812 Remote Similarity NPD5276 Approved
0.6806 Remote Similarity NPD6116 Phase 1
0.6761 Remote Similarity NPD3702 Approved
0.6712 Remote Similarity NPD6115 Approved
0.6712 Remote Similarity NPD6697 Approved
0.6712 Remote Similarity NPD3617 Approved
0.6712 Remote Similarity NPD6118 Approved
0.6712 Remote Similarity NPD6114 Approved
0.6494 Remote Similarity NPD4788 Approved
0.6364 Remote Similarity NPD3667 Approved
0.6364 Remote Similarity NPD4223 Phase 3
0.6364 Remote Similarity NPD4221 Approved
0.6234 Remote Similarity NPD4139 Approved
0.6234 Remote Similarity NPD4692 Approved
0.6203 Remote Similarity NPD3668 Phase 3
0.6203 Remote Similarity NPD4197 Approved
0.6203 Remote Similarity NPD3133 Approved
0.6203 Remote Similarity NPD3665 Phase 1
0.6203 Remote Similarity NPD4786 Approved
0.6203 Remote Similarity NPD3666 Approved
0.6125 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6125 Remote Similarity NPD5329 Approved
0.6098 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6076 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6049 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6049 Remote Similarity NPD4138 Approved
0.6049 Remote Similarity NPD6409 Approved
0.6049 Remote Similarity NPD7334 Approved
0.6049 Remote Similarity NPD5330 Approved
0.6049 Remote Similarity NPD4693 Phase 3
0.6049 Remote Similarity NPD6098 Approved
0.6049 Remote Similarity NPD7146 Approved
0.6049 Remote Similarity NPD5205 Approved
0.6049 Remote Similarity NPD3618 Phase 1
0.6049 Remote Similarity NPD6684 Approved
0.6049 Remote Similarity NPD4689 Approved
0.6049 Remote Similarity NPD4688 Approved
0.6049 Remote Similarity NPD7521 Approved
0.6049 Remote Similarity NPD4690 Approved
0.6026 Remote Similarity NPD8028 Phase 2
0.5974 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5904 Remote Similarity NPD6903 Approved
0.5904 Remote Similarity NPD6672 Approved
0.5904 Remote Similarity NPD5208 Approved
0.5904 Remote Similarity NPD5737 Approved
0.5873 Remote Similarity NPD615 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4694 Approved
0.5854 Remote Similarity NPD5690 Phase 2
0.5854 Remote Similarity NPD5280 Approved
0.5833 Remote Similarity NPD5328 Approved
0.5833 Remote Similarity NPD6080 Approved
0.5833 Remote Similarity NPD6673 Approved
0.5833 Remote Similarity NPD4753 Phase 2
0.5833 Remote Similarity NPD6904 Approved
0.5833 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5753 Remote Similarity NPD4787 Phase 1
0.5698 Remote Similarity NPD5693 Phase 1
0.5698 Remote Similarity NPD8034 Phase 2
0.5698 Remote Similarity NPD6079 Approved
0.5698 Remote Similarity NPD8035 Phase 2
0.5696 Remote Similarity NPD4695 Discontinued
0.5672 Remote Similarity NPD3198 Approved
0.5663 Remote Similarity NPD5279 Phase 3
0.5663 Remote Similarity NPD4519 Discontinued
0.5663 Remote Similarity NPD4623 Approved
0.5632 Remote Similarity NPD4202 Approved
0.5632 Remote Similarity NPD6399 Phase 3
0.5614 Remote Similarity NPD387 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   440114
ChEMBL   CHEMBL1230988
ZINC  

Physicochemical Properties

Molecular Weight:  288.21
ALogP:  0.5876
MLogP:  3.33
XLogP:  3.891
# Rotatable Bonds:  2
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  21

Download Data

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Biological Activities  
Similar NPs/Drugs