Natural Product: NPC474582

Natural Product ID:  NPC474582
Common Name:   (20S)-20-(N,N-Dimethylamino)-3Beta-N-(3'-Phenylpropyl-N-Methylamino)Pre Gnane
IUPAC Name:   (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
Synonyms:  
Molecular Formula:   C33H54N2
Standard InCHIKey:  KGAYDDPUTKXMLL-SGZSBSDDSA-N
Standard InCHI:  InChI=1S/C33H54N2/c1-24(34(4)5)29-16-17-30-28-15-14-26-23-27(35(6)22-10-13-25-11-8-7-9-12-25)18-20-32(26,2)31(28)19-21-33(29,30)3/h7-9,11-12,24,26-31H,10,13-23H2,1-6H3/t24-,26-,27-,28-,29+,30-,31-,32-,33+/m0/s1
Canonical SMILES:  CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(CCCc1ccccc1)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
NPO27888 Sarcococca saligna Species Buxaceae Eukaryota PMID[9548847]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 5.5 mm 20729083

  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 NPC474582 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
0.9388 High Similarity NPC474695
0.8774 High Similarity NPC246904
0.8692 High Similarity NPC473573
0.7845 Intermediate Similarity NPC109151
0.781 Intermediate Similarity NPC239854
0.7797 Intermediate Similarity NPC79698
0.7684 Intermediate Similarity NPC231986
0.7576 Intermediate Similarity NPC60408
0.748 Intermediate Similarity NPC126458
0.7451 Intermediate Similarity NPC470926
0.7419 Intermediate Similarity NPC473962
0.7165 Intermediate Similarity NPC132847
0.7128 Intermediate Similarity NPC476904
0.7083 Intermediate Similarity NPC3190
0.7083 Intermediate Similarity NPC249018
0.6953 Remote Similarity NPC3202
0.6939 Remote Similarity NPC159661
0.6916 Remote Similarity NPC329430
0.6915 Remote Similarity NPC21773
0.6832 Remote Similarity NPC104070
0.6804 Remote Similarity NPC7214
0.6777 Remote Similarity NPC264580
0.6772 Remote Similarity NPC40488
0.6765 Remote Similarity NPC133162
0.6701 Remote Similarity NPC125828
0.67 Remote Similarity NPC315216
0.6667 Remote Similarity NPC171639
0.6667 Remote Similarity NPC54269
0.6667 Remote Similarity NPC255345
0.6633 Remote Similarity NPC271642
0.66 Remote Similarity NPC211322
0.6567 Remote Similarity NPC153007
0.6566 Remote Similarity NPC290638
0.6562 Remote Similarity NPC265789
0.6538 Remote Similarity NPC126859
0.6538 Remote Similarity NPC259665
0.6538 Remote Similarity NPC89769
0.6535 Remote Similarity NPC12035
0.6531 Remote Similarity NPC98976
0.6505 Remote Similarity NPC119677
0.65 Remote Similarity NPC66270
0.65 Remote Similarity NPC245896
0.6496 Remote Similarity NPC473922
0.6495 Remote Similarity NPC1901
0.6479 Remote Similarity NPC275839
0.6471 Remote Similarity NPC329782
0.6471 Remote Similarity NPC118329
0.6471 Remote Similarity NPC152039
0.6465 Remote Similarity NPC139658
0.6462 Remote Similarity NPC124802
0.6458 Remote Similarity NPC263385
0.6458 Remote Similarity NPC72670
0.6442 Remote Similarity NPC169016
0.6429 Remote Similarity NPC112609
0.6429 Remote Similarity NPC122327
0.6429 Remote Similarity NPC113000
0.6422 Remote Similarity NPC475057
0.6418 Remote Similarity NPC478140
0.6408 Remote Similarity NPC215474
0.6408 Remote Similarity NPC472312
0.6404 Remote Similarity NPC291610
0.6391 Remote Similarity NPC325568
0.6385 Remote Similarity NPC8305
0.6385 Remote Similarity NPC66177
0.6385 Remote Similarity NPC268763
0.6383 Remote Similarity NPC178527
0.6381 Remote Similarity NPC147513
0.6379 Remote Similarity NPC167336
0.6379 Remote Similarity NPC473418
0.6373 Remote Similarity NPC50063
0.6371 Remote Similarity NPC320656
0.6364 Remote Similarity NPC276699
0.6364 Remote Similarity NPC307195
0.6357 Remote Similarity NPC469735
0.633 Remote Similarity NPC475059
0.633 Remote Similarity NPC475023
0.6327 Remote Similarity NPC73644
0.6321 Remote Similarity NPC258046
0.6321 Remote Similarity NPC157479
0.6312 Remote Similarity NPC469740
0.6311 Remote Similarity NPC474122
0.6308 Remote Similarity NPC478079
0.6296 Remote Similarity NPC298115
0.6294 Remote Similarity NPC206592
0.6293 Remote Similarity NPC56168
0.6286 Remote Similarity NPC475578
0.6277 Remote Similarity NPC32312
0.6277 Remote Similarity NPC155172
0.6277 Remote Similarity NPC198023
0.6271 Remote Similarity NPC472683
0.6271 Remote Similarity NPC472701
0.6271 Remote Similarity NPC472696
0.6271 Remote Similarity NPC472695
0.6263 Remote Similarity NPC96835
0.6263 Remote Similarity NPC258492
0.6238 Remote Similarity NPC98269
0.6238 Remote Similarity NPC325662
0.6237 Remote Similarity NPC29680
0.6231 Remote Similarity NPC119326
0.6226 Remote Similarity NPC152684
0.6224 Remote Similarity NPC226999
0.6224 Remote Similarity NPC135433
0.6224 Remote Similarity NPC193578
0.6224 Remote Similarity NPC158028
0.6224 Remote Similarity NPC280135
0.6224 Remote Similarity NPC87099
0.6224 Remote Similarity NPC39799
0.6224 Remote Similarity NPC1008
0.622 Remote Similarity NPC475915
0.6216 Remote Similarity NPC322040
0.6207 Remote Similarity NPC471829
0.6207 Remote Similarity NPC475939
0.6207 Remote Similarity NPC472691
0.6207 Remote Similarity NPC474866
0.6195 Remote Similarity NPC133135
0.6195 Remote Similarity NPC475439
0.6195 Remote Similarity NPC473501
0.6195 Remote Similarity NPC472258
0.6195 Remote Similarity NPC251579
0.6194 Remote Similarity NPC149379
0.619 Remote Similarity NPC474088
0.6186 Remote Similarity NPC139416
0.6186 Remote Similarity NPC213570
0.6186 Remote Similarity NPC472700
0.6186 Remote Similarity NPC472699
0.6186 Remote Similarity NPC246822
0.6186 Remote Similarity NPC297358
0.6182 Remote Similarity NPC220596
0.6182 Remote Similarity NPC125226
0.6176 Remote Similarity NPC12857
0.6174 Remote Similarity NPC469457
0.617 Remote Similarity NPC88566
0.617 Remote Similarity NPC45756
0.617 Remote Similarity NPC116519
0.617 Remote Similarity NPC21211
0.6167 Remote Similarity NPC292758
0.6167 Remote Similarity NPC65855
0.6162 Remote Similarity NPC244738
0.6159 Remote Similarity NPC243162
0.6146 Remote Similarity NPC267443
0.6146 Remote Similarity NPC6107
0.6139 Remote Similarity NPC110264
0.6129 Remote Similarity NPC135924
0.6129 Remote Similarity NPC210849
0.6122 Remote Similarity NPC251490
0.6122 Remote Similarity NPC229235
0.6121 Remote Similarity NPC58200
0.6111 Remote Similarity NPC17497
0.6111 Remote Similarity NPC305602
0.6106 Remote Similarity NPC25565
0.6099 Remote Similarity NPC311330
0.6094 Remote Similarity NPC314192
0.6084 Remote Similarity NPC212799
0.6082 Remote Similarity NPC22760
0.6071 Remote Similarity NPC471516
0.6067 Remote Similarity NPC476750
0.6064 Remote Similarity NPC22786
0.6064 Remote Similarity NPC71009
0.6056 Remote Similarity NPC44649
0.6056 Remote Similarity NPC328824
0.6053 Remote Similarity NPC311242
0.6042 Remote Similarity NPC289915
0.6042 Remote Similarity NPC113837
0.6019 Remote Similarity NPC203076
0.6018 Remote Similarity NPC161972
0.6018 Remote Similarity NPC303045
0.6 Remote Similarity NPC90150
0.6 Remote Similarity NPC113670
0.6 Remote Similarity NPC120393
0.5984 Remote Similarity NPC470546
0.5982 Remote Similarity NPC473661
0.5974 Remote Similarity NPC476749
0.5972 Remote Similarity NPC476757
0.5965 Remote Similarity NPC185208
0.5965 Remote Similarity NPC471320
0.5965 Remote Similarity NPC219573
0.5965 Remote Similarity NPC471319
0.5957 Remote Similarity NPC246588
0.5957 Remote Similarity NPC248705
0.5957 Remote Similarity NPC238023
0.5957 Remote Similarity NPC54368
0.5957 Remote Similarity NPC310758
0.5957 Remote Similarity NPC150196
0.5956 Remote Similarity NPC313663
0.5952 Remote Similarity NPC313673
0.5952 Remote Similarity NPC470544
0.5948 Remote Similarity NPC98187
0.5943 Remote Similarity NPC14326
0.5938 Remote Similarity NPC291066
0.5929 Remote Similarity NPC469330
0.5926 Remote Similarity NPC311769
0.5926 Remote Similarity NPC24733
0.5926 Remote Similarity NPC182106
0.5924 Remote Similarity NPC475427
0.5917 Remote Similarity NPC274089
0.5917 Remote Similarity NPC191215
0.5917 Remote Similarity NPC45033
0.5914 Remote Similarity NPC21781
0.5913 Remote Similarity NPC469890
0.5913 Remote Similarity NPC469892

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474582 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
0.8037 Intermediate Similarity NPD8009 Approved
0.8037 Intermediate Similarity NPD8010 Approved
0.8 Intermediate Similarity NPD4544 Approved
0.8 Intermediate Similarity NPD3980 Approved
0.8 Intermediate Similarity NPD3982 Approved
0.8 Intermediate Similarity NPD2878 Approved
0.7979 Intermediate Similarity NPD4170 Approved
0.7979 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7979 Intermediate Similarity NPD4169 Approved
0.7879 Intermediate Similarity NPD3344 Approved
0.7879 Intermediate Similarity NPD3346 Approved
0.7872 Intermediate Similarity NPD3035 Approved
0.7843 Intermediate Similarity NPD5964 Phase 2
0.7843 Intermediate Similarity NPD5963 Phase 2
0.7835 Intermediate Similarity NPD4636 Approved
0.7732 Intermediate Similarity NPD2205 Approved
0.7732 Intermediate Similarity NPD2208 Approved
0.7677 Intermediate Similarity NPD5675 Discontinued
0.7629 Intermediate Similarity NPD5178 Approved
0.7596 Intermediate Similarity NPD5598 Approved
0.7596 Intermediate Similarity NPD5597 Approved
0.7551 Intermediate Similarity NPD5916 Discontinued
0.7526 Intermediate Similarity NPD4635 Approved
0.7525 Intermediate Similarity NPD5915 Approved
0.75 Intermediate Similarity NPD1738 Approved
0.75 Intermediate Similarity NPD4027 Approved
0.75 Intermediate Similarity NPD4026 Approved
0.7475 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD4406 Approved
0.7475 Intermediate Similarity NPD4409 Approved
0.7475 Intermediate Similarity NPD3099 Discontinued
0.7451 Intermediate Similarity NPD4543 Discontinued
0.7447 Intermediate Similarity NPD4147 Approved
0.7447 Intermediate Similarity NPD4144 Approved
0.74 Intermediate Similarity NPD4145 Approved
0.74 Intermediate Similarity NPD4146 Approved
0.7379 Intermediate Similarity NPD4408 Approved
0.7379 Intermediate Similarity NPD4405 Approved
0.7379 Intermediate Similarity NPD4407 Approved
0.7333 Intermediate Similarity NPD2895 Discontinued
0.7327 Intermediate Similarity NPD3345 Approved
0.7315 Intermediate Similarity NPD5753 Discontinued
0.7308 Intermediate Similarity NPD6549 Approved
0.7308 Intermediate Similarity NPD6548 Approved
0.7282 Intermediate Similarity NPD2997 Approved
0.7282 Intermediate Similarity NPD2998 Approved
0.7282 Intermediate Similarity NPD3000 Approved
0.7273 Intermediate Similarity NPD2538 Approved
0.7273 Intermediate Similarity NPD2539 Approved
0.7255 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD5554 Approved
0.7216 Intermediate Similarity NPD3981 Approved
0.7216 Intermediate Similarity NPD3979 Approved
0.7216 Intermediate Similarity NPD3904 Approved
0.7216 Intermediate Similarity NPD3903 Approved
0.7196 Intermediate Similarity NPD5832 Phase 3
0.717 Intermediate Similarity NPD6472 Discontinued
0.7156 Intermediate Similarity NPD5716 Approved
0.7143 Intermediate Similarity NPD4542 Approved
0.7143 Intermediate Similarity NPD4545 Approved
0.7113 Intermediate Similarity NPD1051 Approved
0.7113 Intermediate Similarity NPD1052 Approved
0.7113 Intermediate Similarity NPD1053 Approved
0.7069 Intermediate Similarity NPD7059 Approved
0.7069 Intermediate Similarity NPD7060 Approved
0.7059 Intermediate Similarity NPD3426 Approved
0.7059 Intermediate Similarity NPD3428 Approved
0.7054 Intermediate Similarity NPD7170 Discontinued
0.7041 Intermediate Similarity NPD5371 Approved
0.7041 Intermediate Similarity NPD5372 Approved
0.7037 Intermediate Similarity NPD4263 Approved
0.7037 Intermediate Similarity NPD4813 Approved
0.7037 Intermediate Similarity NPD6498 Approved
0.7037 Intermediate Similarity NPD6499 Approved
0.7 Intermediate Similarity NPD6024 Approved
0.7 Intermediate Similarity NPD6027 Approved
0.6964 Remote Similarity NPD5717 Approved
0.6944 Remote Similarity NPD4655 Approved
0.6944 Remote Similarity NPD4657 Approved
0.6944 Remote Similarity NPD713 Clinical (unspecified phase)
0.6923 Remote Similarity NPD771 Phase 3
0.6916 Remote Similarity NPD2655 Approved
0.6916 Remote Similarity NPD2656 Approved
0.6893 Remote Similarity NPD2002 Discontinued
0.6881 Remote Similarity NPD4117 Approved
0.6875 Remote Similarity NPD4937 Approved
0.6875 Remote Similarity NPD4936 Approved
0.687 Remote Similarity NPD7633 Discontinued
0.6855 Remote Similarity NPD6025 Phase 1
0.6852 Remote Similarity NPD2005 Discontinued
0.6842 Remote Similarity NPD6038 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5253 Approved
0.6833 Remote Similarity NPD5130 Phase 3
0.6818 Remote Similarity NPD4007 Approved
0.6818 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4008 Approved
0.6807 Remote Similarity NPD4032 Approved
0.6807 Remote Similarity NPD4031 Approved
0.68 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6772 Remote Similarity NPD7582 Discontinued
0.6765 Remote Similarity NPD785 Approved
0.6765 Remote Similarity NPD8131 Suspended
0.6765 Remote Similarity NPD3429 Approved
0.6765 Remote Similarity NPD3427 Approved
0.6759 Remote Similarity NPD4094 Approved
0.675 Remote Similarity NPD7679 Phase 2
0.6735 Remote Similarity NPD603 Approved
0.6731 Remote Similarity NPD782 Approved
0.6731 Remote Similarity NPD780 Approved
0.6731 Remote Similarity NPD783 Approved
0.6731 Remote Similarity NPD781 Approved
0.6724 Remote Similarity NPD6235 Approved
0.6724 Remote Similarity NPD6236 Approved
0.6723 Remote Similarity NPD5629 Discontinued
0.6696 Remote Similarity NPD4719 Phase 2
0.6696 Remote Similarity NPD4119 Approved
0.6696 Remote Similarity NPD4803 Discontinued
0.6667 Remote Similarity NPD830 Approved
0.6667 Remote Similarity NPD293 Approved
0.6667 Remote Similarity NPD295 Approved
0.6667 Remote Similarity NPD8125 Discontinued
0.6667 Remote Similarity NPD2001 Discontinued
0.6667 Remote Similarity NPD296 Approved
0.6667 Remote Similarity NPD831 Approved
0.6637 Remote Similarity NPD5655 Clinical (unspecified phase)
0.6617 Remote Similarity NPD8147 Approved
0.6617 Remote Similarity NPD8148 Approved
0.661 Remote Similarity NPD2038 Approved
0.661 Remote Similarity NPD2039 Approved
0.6607 Remote Similarity NPD1916 Discontinued
0.66 Remote Similarity NPD590 Approved
0.66 Remote Similarity NPD589 Approved
0.6589 Remote Similarity NPD2606 Approved
0.6589 Remote Similarity NPD2605 Approved
0.6581 Remote Similarity NPD4116 Approved
0.6579 Remote Similarity NPD2939 Approved
0.6579 Remote Similarity NPD2937 Phase 1
0.6557 Remote Similarity NPD7522 Discontinued
0.6549 Remote Similarity NPD4818 Approved
0.6549 Remote Similarity NPD4817 Approved
0.6549 Remote Similarity NPD4734 Approved
0.6549 Remote Similarity NPD4735 Approved
0.6538 Remote Similarity NPD5156 Approved
0.6538 Remote Similarity NPD5155 Approved
0.6535 Remote Similarity NPD260 Discontinued
0.6532 Remote Similarity NPD7725 Approved
0.6532 Remote Similarity NPD4416 Clinical (unspecified phase)
0.6532 Remote Similarity NPD5961 Clinical (unspecified phase)
0.6514 Remote Similarity NPD735 Approved
0.6514 Remote Similarity NPD736 Approved
0.6505 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6505 Remote Similarity NPD4000 Phase 3
0.6504 Remote Similarity NPD6345 Approved
0.6504 Remote Similarity NPD6343 Approved
0.65 Remote Similarity NPD79 Approved
0.65 Remote Similarity NPD9563 Approved
0.65 Remote Similarity NPD6854 Phase 3
0.65 Remote Similarity NPD9564 Approved
0.6496 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6486 Remote Similarity NPD528 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5705 Approved
0.6466 Remote Similarity NPD5706 Approved
0.6466 Remote Similarity NPD5704 Approved
0.6462 Remote Similarity NPD3595 Approved
0.6462 Remote Similarity NPD3594 Approved
0.646 Remote Similarity NPD5630 Phase 1
0.6446 Remote Similarity NPD7062 Discontinued
0.6436 Remote Similarity NPD508 Approved
0.6436 Remote Similarity NPD507 Approved
0.6435 Remote Similarity NPD1026 Approved
0.6435 Remote Similarity NPD1028 Approved
0.6429 Remote Similarity NPD9594 Approved
0.6429 Remote Similarity NPD9593 Approved
0.6429 Remote Similarity NPD9589 Approved
0.6429 Remote Similarity NPD9588 Approved
0.6429 Remote Similarity NPD80 Approved
0.6429 Remote Similarity NPD2173 Clinical (unspecified phase)
0.6429 Remote Similarity NPD9592 Approved
0.6429 Remote Similarity NPD9591 Approved
0.6429 Remote Similarity NPD9590 Approved
0.641 Remote Similarity NPD2206 Approved
0.641 Remote Similarity NPD2207 Approved
0.6404 Remote Similarity NPD6588 Clinical (unspecified phase)
0.6391 Remote Similarity NPD3110 Approved
0.6391 Remote Similarity NPD3109 Approved
0.6387 Remote Similarity NPD4253 Approved
0.6387 Remote Similarity NPD4254 Approved
0.6385 Remote Similarity NPD3636 Approved
0.6385 Remote Similarity NPD3637 Approved
0.6385 Remote Similarity NPD3635 Approved
0.6381 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6373 Remote Similarity NPD1617 Discontinued
0.6371 Remote Similarity NPD2395 Approved
0.6371 Remote Similarity NPD5511 Discontinued
0.6371 Remote Similarity NPD2396 Approved
0.6364 Remote Similarity NPD2913 Approved
0.6364 Remote Similarity NPD2914 Approved
0.6357 Remote Similarity NPD6563 Approved
0.6357 Remote Similarity NPD6564 Approved
0.6357 Remote Similarity NPD6565 Approved

Structure

External Identifiers

PubChem CID   10457807
ChEMBL   CHEMBL474873
ZINC  

Physicochemical Properties

Molecular Weight:  478.43
ALogP:  0.9977
MLogP:  4.87
XLogP:  11.787
# Rotatable Bonds:  13
Polar Surface Area:  6.48
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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