Natural Product: NPC474006

Natural Product ID:  NPC474006
Common Name:   (+)-(20S)-20-(Dimethylamino)-16Alpha-Hydroxy-3-(3'alpha-Isopropyl)-La Ctam-5Alpha-Pregn-2-En-4-One
IUPAC Name:   (3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Synonyms:  
Molecular Formula:   C29H46N2O3
Standard InCHIKey:  UOUGFQVCCBWYHB-FDBJBNRWSA-N
Standard InCHI:  InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1
Canonical SMILES:  CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)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
NPO4994 Pachysandra procumbens Species Buxaceae Eukaryota PMID[9784163]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3844 Protein Complex Anti-estrogen binding site (AEBS) Homo sapiens IC50 = 3500 nM 23398362

  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 NPC474006 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
0.8611 High Similarity NPC474001
0.8198 Intermediate Similarity NPC470592
0.7838 Intermediate Similarity NPC184033
0.7542 Intermediate Similarity NPC470595
0.7288 Intermediate Similarity NPC470596
0.7288 Intermediate Similarity NPC475239
0.7288 Intermediate Similarity NPC469958
0.7203 Intermediate Similarity NPC98765
0.7179 Intermediate Similarity NPC77703
0.7119 Intermediate Similarity NPC476755
0.7107 Intermediate Similarity NPC476276
0.7069 Intermediate Similarity NPC292819
0.6992 Remote Similarity NPC63511
0.6975 Remote Similarity NPC152718
0.6949 Remote Similarity NPC135799
0.6949 Remote Similarity NPC477964
0.6942 Remote Similarity NPC476328
0.6917 Remote Similarity NPC241879
0.6909 Remote Similarity NPC321187
0.6909 Remote Similarity NPC58841
0.6909 Remote Similarity NPC85774
0.6909 Remote Similarity NPC161423
0.6909 Remote Similarity NPC227064
0.6909 Remote Similarity NPC82902
0.6909 Remote Similarity NPC214043
0.6909 Remote Similarity NPC329043
0.6903 Remote Similarity NPC477943
0.6897 Remote Similarity NPC272732
0.6897 Remote Similarity NPC311164
0.6847 Remote Similarity NPC474218
0.6847 Remote Similarity NPC34811
0.6833 Remote Similarity NPC226509
0.6786 Remote Similarity NPC474778
0.6786 Remote Similarity NPC469994
0.6786 Remote Similarity NPC145879
0.6786 Remote Similarity NPC474733
0.6786 Remote Similarity NPC31564
0.6786 Remote Similarity NPC474732
0.6774 Remote Similarity NPC175585
0.6757 Remote Similarity NPC473246
0.6748 Remote Similarity NPC244982
0.6748 Remote Similarity NPC476756
0.6746 Remote Similarity NPC124358
0.6726 Remote Similarity NPC317590
0.6726 Remote Similarity NPC58063
0.6726 Remote Similarity NPC93778
0.6726 Remote Similarity NPC475740
0.6724 Remote Similarity NPC93027
0.6724 Remote Similarity NPC250575
0.672 Remote Similarity NPC473232
0.672 Remote Similarity NPC328052
0.6696 Remote Similarity NPC182106
0.6696 Remote Similarity NPC311769
0.6696 Remote Similarity NPC312637
0.6696 Remote Similarity NPC469948
0.6695 Remote Similarity NPC476903
0.6694 Remote Similarity NPC24596
0.6694 Remote Similarity NPC176012
0.6667 Remote Similarity NPC111015
0.6667 Remote Similarity NPC328313
0.6638 Remote Similarity NPC272746
0.6637 Remote Similarity NPC327115
0.6612 Remote Similarity NPC34193
0.6612 Remote Similarity NPC118275
0.6609 Remote Similarity NPC309603
0.6609 Remote Similarity NPC26959
0.6609 Remote Similarity NPC310010
0.6609 Remote Similarity NPC2983
0.6609 Remote Similarity NPC268406
0.6609 Remote Similarity NPC31985
0.6609 Remote Similarity NPC473999
0.6609 Remote Similarity NPC186688
0.6609 Remote Similarity NPC1015
0.6609 Remote Similarity NPC76879
0.6609 Remote Similarity NPC326627
0.6607 Remote Similarity NPC59453
0.6607 Remote Similarity NPC237712
0.6607 Remote Similarity NPC472265
0.6607 Remote Similarity NPC221758
0.6593 Remote Similarity NPC317654
0.6593 Remote Similarity NPC96010
0.6585 Remote Similarity NPC119329
0.6585 Remote Similarity NPC212874
0.6583 Remote Similarity NPC91604
0.6581 Remote Similarity NPC474736
0.6577 Remote Similarity NPC215474
0.6577 Remote Similarity NPC193347
0.656 Remote Similarity NPC476918
0.6557 Remote Similarity NPC50815
0.6557 Remote Similarity NPC471083
0.6555 Remote Similarity NPC289140
0.6552 Remote Similarity NPC48010
0.6552 Remote Similarity NPC126993
0.6552 Remote Similarity NPC191684
0.6552 Remote Similarity NPC320026
0.6552 Remote Similarity NPC171441
0.6552 Remote Similarity NPC85173
0.6549 Remote Similarity NPC470574
0.6549 Remote Similarity NPC75810
0.6549 Remote Similarity NPC471224
0.6545 Remote Similarity NPC472478
0.6532 Remote Similarity NPC230677
0.6532 Remote Similarity NPC233256
0.6532 Remote Similarity NPC86906
0.6532 Remote Similarity NPC195841
0.6522 Remote Similarity NPC259252
0.6522 Remote Similarity NPC471722
0.6522 Remote Similarity NPC328539
0.65 Remote Similarity NPC140300
0.65 Remote Similarity NPC474164
0.6496 Remote Similarity NPC154101
0.6496 Remote Similarity NPC473998
0.6496 Remote Similarity NPC475806
0.6491 Remote Similarity NPC475022
0.6491 Remote Similarity NPC72133
0.6491 Remote Similarity NPC222613
0.6491 Remote Similarity NPC118648
0.6491 Remote Similarity NPC51014
0.6486 Remote Similarity NPC6434
0.648 Remote Similarity NPC169375
0.6471 Remote Similarity NPC472932
0.6471 Remote Similarity NPC472824
0.6466 Remote Similarity NPC275740
0.6466 Remote Similarity NPC86319
0.6466 Remote Similarity NPC119416
0.646 Remote Similarity NPC144258
0.646 Remote Similarity NPC33913
0.6446 Remote Similarity NPC166745
0.6446 Remote Similarity NPC235464
0.6446 Remote Similarity NPC197386
0.6446 Remote Similarity NPC147954
0.6441 Remote Similarity NPC475255
0.6441 Remote Similarity NPC233118
0.6441 Remote Similarity NPC474807
0.6439 Remote Similarity NPC35037
0.6435 Remote Similarity NPC472481
0.6435 Remote Similarity NPC473525
0.6435 Remote Similarity NPC136548
0.6435 Remote Similarity NPC90652
0.6435 Remote Similarity NPC472484
0.6435 Remote Similarity NPC472482
0.6429 Remote Similarity NPC151519
0.6423 Remote Similarity NPC247060
0.6423 Remote Similarity NPC87351
0.641 Remote Similarity NPC69622
0.6404 Remote Similarity NPC29447
0.6404 Remote Similarity NPC147513
0.6404 Remote Similarity NPC474083
0.64 Remote Similarity NPC476926
0.64 Remote Similarity NPC185929
0.6396 Remote Similarity NPC2482
0.6393 Remote Similarity NPC144956
0.6393 Remote Similarity NPC154072
0.6393 Remote Similarity NPC474720
0.6391 Remote Similarity NPC470594
0.6391 Remote Similarity NPC470593
0.6387 Remote Similarity NPC245972
0.6387 Remote Similarity NPC8993
0.6387 Remote Similarity NPC196485
0.6385 Remote Similarity NPC145501
0.6379 Remote Similarity NPC53911
0.6379 Remote Similarity NPC471724
0.6379 Remote Similarity NPC143767
0.6379 Remote Similarity NPC131470
0.6379 Remote Similarity NPC470417
0.6379 Remote Similarity NPC474677
0.6371 Remote Similarity NPC474563
0.6371 Remote Similarity NPC311612
0.6364 Remote Similarity NPC108078
0.6364 Remote Similarity NPC471109
0.6364 Remote Similarity NPC18509
0.6356 Remote Similarity NPC131872
0.6356 Remote Similarity NPC185936
0.6356 Remote Similarity NPC168027
0.6349 Remote Similarity NPC46981
0.6348 Remote Similarity NPC155011
0.6348 Remote Similarity NPC195640
0.6348 Remote Similarity NPC322672
0.6348 Remote Similarity NPC89077
0.6348 Remote Similarity NPC157479
0.6348 Remote Similarity NPC473168
0.6348 Remote Similarity NPC20688
0.6343 Remote Similarity NPC238323
0.6333 Remote Similarity NPC174117
0.6333 Remote Similarity NPC469599
0.6333 Remote Similarity NPC271195
0.6333 Remote Similarity NPC476174
0.6331 Remote Similarity NPC478139
0.6325 Remote Similarity NPC476733
0.6325 Remote Similarity NPC54689
0.6325 Remote Similarity NPC32830
0.6325 Remote Similarity NPC474245
0.6325 Remote Similarity NPC472475
0.6325 Remote Similarity NPC215029
0.6325 Remote Similarity NPC472477
0.632 Remote Similarity NPC235889
0.632 Remote Similarity NPC476921
0.6311 Remote Similarity NPC103051
0.6311 Remote Similarity NPC140685
0.6311 Remote Similarity NPC220111

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474006 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
0.6942 Remote Similarity NPD7333 Discontinued
0.6909 Remote Similarity NPD3666 Approved
0.6909 Remote Similarity NPD3133 Approved
0.6909 Remote Similarity NPD3665 Phase 1
0.6846 Remote Similarity NPD6908 Approved
0.6846 Remote Similarity NPD6909 Approved
0.6693 Remote Similarity NPD1376 Discontinued
0.6638 Remote Similarity NPD6079 Approved
0.6609 Remote Similarity NPD4753 Phase 2
0.6609 Remote Similarity NPD5328 Approved
0.6607 Remote Similarity NPD4786 Approved
0.6581 Remote Similarity NPD4202 Approved
0.6577 Remote Similarity NPD4223 Phase 3
0.6577 Remote Similarity NPD4221 Approved
0.6549 Remote Similarity NPD5329 Approved
0.6491 Remote Similarity NPD3618 Phase 1
0.6471 Remote Similarity NPD5210 Approved
0.6471 Remote Similarity NPD4629 Approved
0.646 Remote Similarity NPD4197 Approved
0.6429 Remote Similarity NPD3667 Approved
0.6417 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6393 Remote Similarity NPD5285 Approved
0.6393 Remote Similarity NPD4696 Approved
0.6393 Remote Similarity NPD5286 Approved
0.6372 Remote Similarity NPD4788 Approved
0.6364 Remote Similarity NPD4755 Approved
0.6364 Remote Similarity NPD6084 Phase 2
0.6364 Remote Similarity NPD6083 Phase 2
0.6348 Remote Similarity NPD4690 Approved
0.6348 Remote Similarity NPD6684 Approved
0.6348 Remote Similarity NPD5279 Phase 3
0.6348 Remote Similarity NPD5205 Approved
0.6348 Remote Similarity NPD4138 Approved
0.6348 Remote Similarity NPD7334 Approved
0.6348 Remote Similarity NPD7146 Approved
0.6348 Remote Similarity NPD5330 Approved
0.6348 Remote Similarity NPD4689 Approved
0.6348 Remote Similarity NPD6409 Approved
0.6348 Remote Similarity NPD4688 Approved
0.6348 Remote Similarity NPD4693 Phase 3
0.6348 Remote Similarity NPD7521 Approved
0.6348 Remote Similarity NPD5690 Phase 2
0.6341 Remote Similarity NPD5223 Approved
0.629 Remote Similarity NPD5225 Approved
0.629 Remote Similarity NPD5224 Approved
0.629 Remote Similarity NPD5211 Phase 2
0.629 Remote Similarity NPD4633 Approved
0.629 Remote Similarity NPD5226 Approved
0.6281 Remote Similarity NPD5221 Approved
0.6281 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6281 Remote Similarity NPD5222 Approved
0.6271 Remote Similarity NPD4096 Approved
0.626 Remote Similarity NPD4700 Approved
0.624 Remote Similarity NPD5174 Approved
0.624 Remote Similarity NPD5175 Approved
0.6239 Remote Similarity NPD6903 Approved
0.6239 Remote Similarity NPD7513 Clinical (unspecified phase)
0.623 Remote Similarity NPD5173 Approved
0.6214 Remote Similarity NPD7751 Phase 1
0.6207 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6207 Remote Similarity NPD4694 Approved
0.6207 Remote Similarity NPD5280 Approved
0.619 Remote Similarity NPD5141 Approved
0.6172 Remote Similarity NPD6899 Approved
0.6172 Remote Similarity NPD6881 Approved
0.6161 Remote Similarity NPD4195 Approved
0.6148 Remote Similarity NPD4697 Phase 3
0.6142 Remote Similarity NPD6402 Approved
0.6142 Remote Similarity NPD5739 Approved
0.6142 Remote Similarity NPD7128 Approved
0.6142 Remote Similarity NPD6675 Approved
0.6111 Remote Similarity NPD4754 Approved
0.6094 Remote Similarity NPD5697 Approved
0.6077 Remote Similarity NPD7102 Approved
0.6077 Remote Similarity NPD6883 Approved
0.6077 Remote Similarity NPD7290 Approved
0.6071 Remote Similarity NPD3617 Approved
0.6066 Remote Similarity NPD5695 Phase 3
0.6048 Remote Similarity NPD5696 Approved
0.6047 Remote Similarity NPD6011 Approved
0.6047 Remote Similarity NPD7320 Approved
0.6047 Remote Similarity NPD4729 Approved
0.6047 Remote Similarity NPD4730 Approved
0.6047 Remote Similarity NPD5128 Approved
0.6033 Remote Similarity NPD6399 Phase 3
0.6031 Remote Similarity NPD6617 Approved
0.6031 Remote Similarity NPD6847 Approved
0.6031 Remote Similarity NPD6650 Approved
0.6031 Remote Similarity NPD8130 Phase 1
0.6031 Remote Similarity NPD6649 Approved
0.6031 Remote Similarity NPD6869 Approved
0.6016 Remote Similarity NPD6920 Discontinued
0.6016 Remote Similarity NPD4767 Approved
0.6016 Remote Similarity NPD4768 Approved
0.6 Remote Similarity NPD6404 Discontinued
0.6 Remote Similarity NPD6014 Approved
0.6 Remote Similarity NPD6372 Approved
0.6 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD6012 Approved
0.6 Remote Similarity NPD6373 Approved
0.5987 Remote Similarity NPD7295 Approved
0.5985 Remote Similarity NPD6882 Approved
0.5985 Remote Similarity NPD8297 Approved
0.5984 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5969 Remote Similarity NPD5701 Approved
0.5969 Remote Similarity NPD6412 Phase 2
0.5966 Remote Similarity NPD5737 Approved
0.5966 Remote Similarity NPD6672 Approved
0.5956 Remote Similarity NPD7517 Approved
0.5956 Remote Similarity NPD7518 Approved
0.5956 Remote Similarity NPD7519 Approved
0.5954 Remote Similarity NPD4634 Approved
0.5954 Remote Similarity NPD5250 Approved
0.5954 Remote Similarity NPD5248 Approved
0.5954 Remote Similarity NPD5169 Approved
0.5954 Remote Similarity NPD5249 Phase 3
0.5954 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5954 Remote Similarity NPD5135 Approved
0.5954 Remote Similarity NPD5247 Approved
0.5954 Remote Similarity NPD5251 Approved
0.595 Remote Similarity NPD5281 Approved
0.595 Remote Similarity NPD7515 Phase 2
0.595 Remote Similarity NPD5284 Approved
0.5948 Remote Similarity NPD3527 Clinical (unspecified phase)
0.594 Remote Similarity NPD8298 Phase 2
0.5923 Remote Similarity NPD6415 Discontinued
0.5918 Remote Similarity NPD6333 Approved
0.5918 Remote Similarity NPD6334 Approved
0.5917 Remote Similarity NPD6080 Approved
0.5917 Remote Similarity NPD6673 Approved
0.5917 Remote Similarity NPD6904 Approved
0.5913 Remote Similarity NPD4139 Approved
0.5913 Remote Similarity NPD4692 Approved
0.5909 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5215 Approved
0.5909 Remote Similarity NPD5127 Approved
0.5909 Remote Similarity NPD5216 Approved
0.5909 Remote Similarity NPD5217 Approved
0.5902 Remote Similarity NPD5133 Approved
0.5899 Remote Similarity NPD7604 Phase 2
0.5897 Remote Similarity NPD3668 Phase 3
0.5893 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5872 Remote Similarity NPD4245 Approved
0.5872 Remote Similarity NPD4244 Approved
0.5838 Remote Similarity NPD7683 Discontinued
0.5833 Remote Similarity NPD5208 Approved
0.5833 Remote Similarity NPD6420 Discontinued
0.5826 Remote Similarity NPD4695 Discontinued
0.5821 Remote Similarity NPD4632 Approved
0.5806 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5804 Remote Similarity NPD6942 Approved
0.5804 Remote Similarity NPD7339 Approved
0.5802 Remote Similarity NPD5168 Approved
0.5798 Remote Similarity NPD6098 Approved
0.5797 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5793 Remote Similarity NPD6845 Suspended
0.5781 Remote Similarity NPD5091 Approved
0.578 Remote Similarity NPD3698 Phase 2
0.5779 Remote Similarity NPD7910 Clinical (unspecified phase)
0.5778 Remote Similarity NPD5167 Approved
0.5766 Remote Similarity NPD6335 Approved
0.576 Remote Similarity NPD7614 Phase 1
0.5755 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5752 Remote Similarity NPD7082 Approved
0.5739 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5738 Remote Similarity NPD6934 Discontinued
0.5735 Remote Similarity NPD6274 Approved
0.5734 Remote Similarity NPD8337 Approved
0.5734 Remote Similarity NPD8336 Approved
0.5727 Remote Similarity NPD4747 Approved
0.5727 Remote Similarity NPD4691 Approved
0.5726 Remote Similarity NPD5771 Approved
0.5726 Remote Similarity NPD7748 Approved
0.5725 Remote Similarity NPD7101 Approved
0.5725 Remote Similarity NPD7100 Approved
0.5724 Remote Similarity NPD7260 Phase 2
0.5714 Remote Similarity NPD7623 Phase 3
0.5714 Remote Similarity NPD7259 Approved
0.5714 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5702 Remote Similarity NPD4518 Approved
0.5693 Remote Similarity NPD6009 Approved
0.5693 Remote Similarity NPD6317 Approved
0.5691 Remote Similarity NPD5693 Phase 1
0.5691 Remote Similarity NPD6050 Approved
0.5683 Remote Similarity NPD6054 Approved
0.5676 Remote Similarity NPD4243 Approved
0.5676 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5676 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5669 Remote Similarity NPD7638 Approved
0.5667 Remote Similarity NPD4519 Discontinued
0.5667 Remote Similarity NPD4623 Approved
0.5664 Remote Similarity NPD7747 Phase 1
0.5664 Remote Similarity NPD7746 Phase 1
0.5652 Remote Similarity NPD6314 Approved
0.5652 Remote Similarity NPD6313 Approved
0.5636 Remote Similarity NPD4137 Phase 3
0.5625 Remote Similarity NPD8418 Phase 2
0.5625 Remote Similarity NPD7640 Approved
0.5625 Remote Similarity NPD7639 Approved

Structure

External Identifiers

PubChem CID   44584023
ChEMBL   CHEMBL458033
ZINC  

Physicochemical Properties

Molecular Weight:  470.35
ALogP:  0.3951
MLogP:  4.1
XLogP:  5.278
# Rotatable Bonds:  12
Polar Surface Area:  60.85
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  34

Download Data

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