Natural Product: NPC151464

Natural Product ID:  NPC151464
Common Name:   5Beta-Pregnane-3,20-Dione
IUPAC Name:   (5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Synonyms:  
Molecular Formula:   C21H32O2
Standard InCHIKey:  XMRPGKVKISIQBV-XWOJZHJZSA-N
Standard InCHI:  InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
Canonical SMILES:  O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)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
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1046/j.1471-0528.2003.02041.x]
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
NPT2 Others Unspecified Ratio = 1.2 25634041

  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 NPC151464 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 NPC143597
0.9808 High Similarity NPC184819
0.9615 High Similarity NPC288296
0.9615 High Similarity NPC53245
0.9259 High Similarity NPC474105
0.8393 Intermediate Similarity NPC307063
0.8333 Intermediate Similarity NPC274182
0.8276 Intermediate Similarity NPC127798
0.8254 Intermediate Similarity NPC473225
0.8226 Intermediate Similarity NPC107704
0.8226 Intermediate Similarity NPC39462
0.8226 Intermediate Similarity NPC168824
0.8226 Intermediate Similarity NPC43300
0.8226 Intermediate Similarity NPC189917
0.8226 Intermediate Similarity NPC96812
0.8125 Intermediate Similarity NPC477857
0.8125 Intermediate Similarity NPC474962
0.8 Intermediate Similarity NPC108131
0.8 Intermediate Similarity NPC40574
0.7963 Intermediate Similarity NPC293343
0.7963 Intermediate Similarity NPC247786
0.7963 Intermediate Similarity NPC258672
0.7937 Intermediate Similarity NPC42060
0.7879 Intermediate Similarity NPC58057
0.7879 Intermediate Similarity NPC197701
0.7879 Intermediate Similarity NPC320549
0.7879 Intermediate Similarity NPC151018
0.7879 Intermediate Similarity NPC156277
0.7778 Intermediate Similarity NPC294440
0.7761 Intermediate Similarity NPC232112
0.7761 Intermediate Similarity NPC310766
0.7761 Intermediate Similarity NPC474123
0.7727 Intermediate Similarity NPC214770
0.7727 Intermediate Similarity NPC477856
0.7692 Intermediate Similarity NPC20610
0.7656 Intermediate Similarity NPC268736
0.7656 Intermediate Similarity NPC477931
0.7647 Intermediate Similarity NPC254340
0.7647 Intermediate Similarity NPC159497
0.7647 Intermediate Similarity NPC472854
0.7612 Intermediate Similarity NPC305501
0.7612 Intermediate Similarity NPC110615
0.7612 Intermediate Similarity NPC473267
0.7593 Intermediate Similarity NPC83187
0.7593 Intermediate Similarity NPC98246
0.7593 Intermediate Similarity NPC131981
0.7593 Intermediate Similarity NPC285814
0.7593 Intermediate Similarity NPC40249
0.7593 Intermediate Similarity NPC173996
0.7576 Intermediate Similarity NPC321732
0.7576 Intermediate Similarity NPC213178
0.7576 Intermediate Similarity NPC131892
0.7576 Intermediate Similarity NPC252032
0.7576 Intermediate Similarity NPC182815
0.7576 Intermediate Similarity NPC469941
0.7576 Intermediate Similarity NPC324607
0.7576 Intermediate Similarity NPC319671
0.7576 Intermediate Similarity NPC476734
0.7576 Intermediate Similarity NPC196197
0.7576 Intermediate Similarity NPC6120
0.7576 Intermediate Similarity NPC327728
0.7538 Intermediate Similarity NPC474221
0.7538 Intermediate Similarity NPC130459
0.7538 Intermediate Similarity NPC478180
0.7536 Intermediate Similarity NPC125767
0.7536 Intermediate Similarity NPC174964
0.7536 Intermediate Similarity NPC255650
0.7536 Intermediate Similarity NPC21220
0.7536 Intermediate Similarity NPC195155
0.7536 Intermediate Similarity NPC97534
0.7536 Intermediate Similarity NPC273366
0.7536 Intermediate Similarity NPC72444
0.75 Intermediate Similarity NPC474228
0.75 Intermediate Similarity NPC303613
0.7463 Intermediate Similarity NPC307176
0.7463 Intermediate Similarity NPC159577
0.7463 Intermediate Similarity NPC476731
0.7463 Intermediate Similarity NPC282593
0.7463 Intermediate Similarity NPC35734
0.7463 Intermediate Similarity NPC477929
0.7455 Intermediate Similarity NPC20017
0.7429 Intermediate Similarity NPC472486
0.7429 Intermediate Similarity NPC5767
0.7429 Intermediate Similarity NPC475742
0.7429 Intermediate Similarity NPC472487
0.7391 Intermediate Similarity NPC255021
0.7391 Intermediate Similarity NPC167702
0.7391 Intermediate Similarity NPC280026
0.7385 Intermediate Similarity NPC323005
0.7353 Intermediate Similarity NPC470078
0.7353 Intermediate Similarity NPC115023
0.7353 Intermediate Similarity NPC234707
0.7353 Intermediate Similarity NPC89310
0.7353 Intermediate Similarity NPC223187
0.7353 Intermediate Similarity NPC469940
0.7353 Intermediate Similarity NPC472309
0.7353 Intermediate Similarity NPC126642
0.7324 Intermediate Similarity NPC91665
0.7324 Intermediate Similarity NPC23884
0.7324 Intermediate Similarity NPC264602
0.7324 Intermediate Similarity NPC221420
0.7324 Intermediate Similarity NPC470557
0.7324 Intermediate Similarity NPC477918
0.7324 Intermediate Similarity NPC475031
0.7313 Intermediate Similarity NPC139397
0.7313 Intermediate Similarity NPC64466
0.7286 Intermediate Similarity NPC293803
0.7286 Intermediate Similarity NPC27349
0.7286 Intermediate Similarity NPC472311
0.7286 Intermediate Similarity NPC212733
0.7286 Intermediate Similarity NPC24014
0.7246 Intermediate Similarity NPC251705
0.7246 Intermediate Similarity NPC52667
0.7222 Intermediate Similarity NPC63020
0.7222 Intermediate Similarity NPC478128
0.7222 Intermediate Similarity NPC185465
0.7206 Intermediate Similarity NPC265782
0.7206 Intermediate Similarity NPC477850
0.7206 Intermediate Similarity NPC260040
0.7206 Intermediate Similarity NPC2634
0.7206 Intermediate Similarity NPC251929
0.7183 Intermediate Similarity NPC69408
0.7183 Intermediate Similarity NPC471046
0.7183 Intermediate Similarity NPC4209
0.7164 Intermediate Similarity NPC180777
0.7164 Intermediate Similarity NPC2568
0.7164 Intermediate Similarity NPC469724
0.7164 Intermediate Similarity NPC260319
0.7164 Intermediate Similarity NPC475977
0.7164 Intermediate Similarity NPC474954
0.7164 Intermediate Similarity NPC103647
0.7164 Intermediate Similarity NPC100917
0.7164 Intermediate Similarity NPC31187
0.7164 Intermediate Similarity NPC281203
0.7143 Intermediate Similarity NPC309852
0.7143 Intermediate Similarity NPC270042
0.7143 Intermediate Similarity NPC133922
0.7143 Intermediate Similarity NPC477930
0.7123 Intermediate Similarity NPC320144
0.7123 Intermediate Similarity NPC201459
0.7123 Intermediate Similarity NPC52951
0.7123 Intermediate Similarity NPC192744
0.7123 Intermediate Similarity NPC245029
0.7123 Intermediate Similarity NPC31302
0.7123 Intermediate Similarity NPC215843
0.7115 Intermediate Similarity NPC45270
0.7115 Intermediate Similarity NPC135077
0.7115 Intermediate Similarity NPC215118
0.7115 Intermediate Similarity NPC59570
0.7101 Intermediate Similarity NPC54123
0.7083 Intermediate Similarity NPC207010
0.7083 Intermediate Similarity NPC298168
0.7083 Intermediate Similarity NPC66105
0.7083 Intermediate Similarity NPC477919
0.7083 Intermediate Similarity NPC143133
0.7083 Intermediate Similarity NPC317913
0.7083 Intermediate Similarity NPC180199
0.7077 Intermediate Similarity NPC128608
0.7059 Intermediate Similarity NPC286814
0.7042 Intermediate Similarity NPC159789
0.7042 Intermediate Similarity NPC477934
0.7037 Intermediate Similarity NPC171783
0.7027 Intermediate Similarity NPC470609
0.7027 Intermediate Similarity NPC472853
0.7027 Intermediate Similarity NPC474509
0.7015 Intermediate Similarity NPC220210
0.7015 Intermediate Similarity NPC20181
0.7 Intermediate Similarity NPC279241
0.7 Intermediate Similarity NPC470045
0.7 Intermediate Similarity NPC470044
0.6986 Remote Similarity NPC82635
0.6986 Remote Similarity NPC329117
0.6986 Remote Similarity NPC34046
0.6986 Remote Similarity NPC199965
0.6986 Remote Similarity NPC324700
0.6986 Remote Similarity NPC470052
0.6986 Remote Similarity NPC476732
0.6986 Remote Similarity NPC224802
0.6986 Remote Similarity NPC80089
0.6986 Remote Similarity NPC171426
0.6944 Remote Similarity NPC477932
0.6944 Remote Similarity NPC246445
0.6944 Remote Similarity NPC477933
0.6933 Remote Similarity NPC77311
0.6933 Remote Similarity NPC474484
0.6933 Remote Similarity NPC472230
0.6933 Remote Similarity NPC472229
0.6933 Remote Similarity NPC469745
0.6933 Remote Similarity NPC103754
0.6923 Remote Similarity NPC472306
0.6912 Remote Similarity NPC142754
0.6912 Remote Similarity NPC82477
0.6912 Remote Similarity NPC296697
0.6912 Remote Similarity NPC39157
0.6912 Remote Similarity NPC470956
0.6901 Remote Similarity NPC329866
0.6901 Remote Similarity NPC474796
0.6901 Remote Similarity NPC474797
0.6892 Remote Similarity NPC201276
0.6892 Remote Similarity NPC80891

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC151464 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
0.8254 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.8254 Intermediate Similarity NPD5360 Phase 3
0.8 Intermediate Similarity NPD4789 Approved
0.7937 Intermediate Similarity NPD4224 Phase 2
0.7879 Intermediate Similarity NPD6081 Approved
0.7879 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD4245 Approved
0.7727 Intermediate Similarity NPD4244 Approved
0.7612 Intermediate Similarity NPD4758 Discontinued
0.7612 Intermediate Similarity NPD5777 Approved
0.7593 Intermediate Similarity NPD345 Approved
0.7593 Intermediate Similarity NPD344 Approved
0.7593 Intermediate Similarity NPD343 Approved
0.7576 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD3698 Phase 2
0.7576 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7463 Intermediate Similarity NPD4747 Approved
0.7391 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD4137 Phase 3
0.7222 Intermediate Similarity NPD5364 Discontinued
0.7206 Intermediate Similarity NPD4691 Approved
0.7183 Intermediate Similarity NPD6117 Approved
0.7164 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5733 Approved
0.7083 Intermediate Similarity NPD6116 Phase 1
0.7042 Intermediate Similarity NPD3703 Phase 2
0.6986 Remote Similarity NPD6115 Approved
0.6986 Remote Similarity NPD6697 Approved
0.6986 Remote Similarity NPD4776 Phase 2
0.6986 Remote Similarity NPD6118 Approved
0.6986 Remote Similarity NPD6114 Approved
0.6986 Remote Similarity NPD4777 Suspended
0.6901 Remote Similarity NPD4687 Approved
0.6901 Remote Similarity NPD4058 Approved
0.6857 Remote Similarity NPD5276 Approved
0.6806 Remote Similarity NPD3702 Approved
0.6757 Remote Similarity NPD3671 Phase 1
0.6753 Remote Similarity NPD4788 Approved
0.6533 Remote Similarity NPD3617 Approved
0.6456 Remote Similarity NPD4786 Approved
0.641 Remote Similarity NPD4221 Approved
0.641 Remote Similarity NPD4223 Phase 3
0.6375 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6375 Remote Similarity NPD5329 Approved
0.6296 Remote Similarity NPD6098 Approved
0.6282 Remote Similarity NPD4139 Approved
0.6282 Remote Similarity NPD4692 Approved
0.625 Remote Similarity NPD4197 Approved
0.6234 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6203 Remote Similarity NPD3667 Approved
0.6145 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6145 Remote Similarity NPD5737 Approved
0.6145 Remote Similarity NPD6672 Approved
0.6111 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4688 Approved
0.6098 Remote Similarity NPD4693 Phase 3
0.6098 Remote Similarity NPD4690 Approved
0.6098 Remote Similarity NPD4138 Approved
0.6098 Remote Similarity NPD4689 Approved
0.6098 Remote Similarity NPD7334 Approved
0.6098 Remote Similarity NPD7521 Approved
0.6098 Remote Similarity NPD6409 Approved
0.6098 Remote Similarity NPD5330 Approved
0.6098 Remote Similarity NPD7146 Approved
0.6098 Remote Similarity NPD5205 Approved
0.6098 Remote Similarity NPD6684 Approved
0.6076 Remote Similarity NPD8028 Phase 2
0.6071 Remote Similarity NPD6080 Approved
0.6071 Remote Similarity NPD5328 Approved
0.6071 Remote Similarity NPD6904 Approved
0.6071 Remote Similarity NPD6673 Approved
0.6049 Remote Similarity NPD3668 Phase 3
0.6049 Remote Similarity NPD3665 Phase 1
0.6049 Remote Similarity NPD3133 Approved
0.6049 Remote Similarity NPD3666 Approved
0.6027 Remote Similarity NPD4787 Phase 1
0.5952 Remote Similarity NPD5208 Approved
0.5952 Remote Similarity NPD6903 Approved
0.593 Remote Similarity NPD8034 Phase 2
0.593 Remote Similarity NPD8035 Phase 2
0.593 Remote Similarity NPD6079 Approved
0.5926 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5904 Remote Similarity NPD3618 Phase 1
0.5904 Remote Similarity NPD4694 Approved
0.5904 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5904 Remote Similarity NPD5280 Approved
0.5904 Remote Similarity NPD5690 Phase 2
0.5882 Remote Similarity NPD4753 Phase 2
0.5862 Remote Similarity NPD6399 Phase 3
0.5795 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5747 Remote Similarity NPD5693 Phase 1
0.5747 Remote Similarity NPD6050 Approved
0.5735 Remote Similarity NPD3198 Approved
0.573 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5279 Phase 3
0.5692 Remote Similarity NPD615 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4202 Approved
0.5632 Remote Similarity NPD6934 Discontinued
0.5632 Remote Similarity NPD5207 Approved
0.5632 Remote Similarity NPD5692 Phase 3
0.5625 Remote Similarity NPD4195 Approved
0.5618 Remote Similarity NPD6001 Approved
0.5604 Remote Similarity NPD6083 Phase 2
0.5604 Remote Similarity NPD6084 Phase 2

Structure

External Identifiers

PubChem CID   92745
ChEMBL   CHEMBL486954
ZINC  

Physicochemical Properties

Molecular Weight:  316.24
ALogP:  0.6736
MLogP:  3.55
XLogP:  5.689
# Rotatable Bonds:  4
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  23

Download Data

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