Natural Product: NPC476752

Natural Product ID:  NPC476752
Common Name:   n.a.
IUPAC Name:  
Synonyms:   E-Buxenone
Molecular Formula:   C25H39NO
Standard InCHIKey:  YYXCNUVITXXGGX-NTRVCZDOSA-N
Standard InCHI:  InChI=1S/C25H39NO/c1-7-16-17(27)14-23(5)19-9-8-18-21(2,3)20(26-6)10-11-24(18)15-25(19,24)13-12-22(16,23)4/h7,18-20,26H,8-15H2,1-6H3/b16-7-/t18?,19-,20-,22+,23-,24+,25-/m0/s1
Canonical SMILES:  CN[C@H]1CC[C@]23C(C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC(=O)/C/2=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
NPO24301 Buxus microphylla Species Buxaceae Eukaryota leaves and stems Kunming, Yunnan, China 2007-AUG PMID[19133780]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000 nM 19133780
NPT111 Cell Line K562 Homo sapiens IC50 = 1700 nM 19133780

  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 NPC476752 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 NPC476753
0.9659 High Similarity NPC476754
0.931 High Similarity NPC259252
0.8966 High Similarity NPC182106
0.8966 High Similarity NPC311769
0.8315 Intermediate Similarity NPC21667
0.7941 Intermediate Similarity NPC230677
0.7822 Intermediate Similarity NPC58200
0.7471 Intermediate Similarity NPC110615
0.7396 Intermediate Similarity NPC43308
0.7383 Intermediate Similarity NPC175585
0.7358 Intermediate Similarity NPC476756
0.7358 Intermediate Similarity NPC244982
0.7308 Intermediate Similarity NPC152718
0.7303 Intermediate Similarity NPC255021
0.7283 Intermediate Similarity NPC211322
0.7264 Intermediate Similarity NPC233256
0.7264 Intermediate Similarity NPC195841
0.7255 Intermediate Similarity NPC184033
0.7245 Intermediate Similarity NPC249312
0.7222 Intermediate Similarity NPC255650
0.7212 Intermediate Similarity NPC34193
0.7188 Intermediate Similarity NPC147513
0.7184 Intermediate Similarity NPC140685
0.7159 Intermediate Similarity NPC477856
0.7159 Intermediate Similarity NPC214770
0.7143 Intermediate Similarity NPC226509
0.7143 Intermediate Similarity NPC69408
0.7128 Intermediate Similarity NPC329782
0.7113 Intermediate Similarity NPC157479
0.7053 Intermediate Similarity NPC472312
0.7048 Intermediate Similarity NPC474001
0.7033 Intermediate Similarity NPC293803
0.7027 Intermediate Similarity NPC124358
0.7021 Intermediate Similarity NPC12035
0.7009 Intermediate Similarity NPC469958
0.7 Intermediate Similarity NPC303613
0.7 Intermediate Similarity NPC474228
0.7 Intermediate Similarity NPC251705
0.6972 Remote Similarity NPC24596
0.6966 Remote Similarity NPC251929
0.6966 Remote Similarity NPC35734
0.6966 Remote Similarity NPC159577
0.6966 Remote Similarity NPC265782
0.6966 Remote Similarity NPC282593
0.6966 Remote Similarity NPC2634
0.6947 Remote Similarity NPC118329
0.6947 Remote Similarity NPC152039
0.6916 Remote Similarity NPC98765
0.6889 Remote Similarity NPC305501
0.6889 Remote Similarity NPC234707
0.6889 Remote Similarity NPC54123
0.6889 Remote Similarity NPC115023
0.6875 Remote Similarity NPC215474
0.6854 Remote Similarity NPC139397
0.6854 Remote Similarity NPC477857
0.6842 Remote Similarity NPC250632
0.6822 Remote Similarity NPC476755
0.6813 Remote Similarity NPC470045
0.6813 Remote Similarity NPC470044
0.6792 Remote Similarity NPC128698
0.6792 Remote Similarity NPC239768
0.6789 Remote Similarity NPC185929
0.6778 Remote Similarity NPC260040
0.6778 Remote Similarity NPC307176
0.6771 Remote Similarity NPC90150
0.6742 Remote Similarity NPC271640
0.6742 Remote Similarity NPC20610
0.6739 Remote Similarity NPC474797
0.6739 Remote Similarity NPC476904
0.6739 Remote Similarity NPC474796
0.6739 Remote Similarity NPC309852
0.6739 Remote Similarity NPC329866
0.6735 Remote Similarity NPC178025
0.6735 Remote Similarity NPC16287
0.6735 Remote Similarity NPC181743
0.6705 Remote Similarity NPC96812
0.6705 Remote Similarity NPC39462
0.6705 Remote Similarity NPC189917
0.6705 Remote Similarity NPC107704
0.6705 Remote Similarity NPC168824
0.6703 Remote Similarity NPC21773
0.6703 Remote Similarity NPC5701
0.6696 Remote Similarity NPC72688
0.6667 Remote Similarity NPC182815
0.6667 Remote Similarity NPC474509
0.6667 Remote Similarity NPC84171
0.6667 Remote Similarity NPC60350
0.6667 Remote Similarity NPC24733
0.6596 Remote Similarity NPC25110
0.6593 Remote Similarity NPC40574
0.6535 Remote Similarity NPC476293
0.6525 Remote Similarity NPC35037
0.6522 Remote Similarity NPC190035
0.6522 Remote Similarity NPC470078
0.6522 Remote Similarity NPC225467
0.6517 Remote Similarity NPC323005
0.6509 Remote Similarity NPC247220
0.65 Remote Similarity NPC152684
0.6489 Remote Similarity NPC473171
0.6481 Remote Similarity NPC135799
0.6477 Remote Similarity NPC285371
0.6466 Remote Similarity NPC176336
0.6449 Remote Similarity NPC474164
0.6444 Remote Similarity NPC220210
0.6444 Remote Similarity NPC20181
0.6444 Remote Similarity NPC176107
0.6429 Remote Similarity NPC474122
0.6421 Remote Similarity NPC7214
0.6421 Remote Similarity NPC469796
0.6421 Remote Similarity NPC469793
0.6404 Remote Similarity NPC472313
0.6404 Remote Similarity NPC469970
0.6392 Remote Similarity NPC170793
0.6392 Remote Similarity NPC90965
0.6378 Remote Similarity NPC126458
0.6374 Remote Similarity NPC310992
0.6374 Remote Similarity NPC82477
0.6374 Remote Similarity NPC296697
0.6374 Remote Similarity NPC142754
0.6374 Remote Similarity NPC188292
0.6374 Remote Similarity NPC260474
0.6374 Remote Similarity NPC39157
0.6372 Remote Similarity NPC476918
0.6364 Remote Similarity NPC472239
0.6364 Remote Similarity NPC283277
0.6354 Remote Similarity NPC91665
0.6348 Remote Similarity NPC79238
0.6348 Remote Similarity NPC474459
0.6344 Remote Similarity NPC265789
0.6344 Remote Similarity NPC223187
0.6337 Remote Similarity NPC76283
0.6337 Remote Similarity NPC75810
0.6337 Remote Similarity NPC34811
0.6333 Remote Similarity NPC43300
0.6333 Remote Similarity NPC92327
0.6316 Remote Similarity NPC125828
0.6304 Remote Similarity NPC256846
0.6304 Remote Similarity NPC286814
0.6304 Remote Similarity NPC138409
0.6293 Remote Similarity NPC474452
0.6292 Remote Similarity NPC53276
0.6292 Remote Similarity NPC212210
0.6292 Remote Similarity NPC469662
0.629 Remote Similarity NPC96010
0.629 Remote Similarity NPC317654
0.6289 Remote Similarity NPC115515
0.6286 Remote Similarity NPC23217
0.6275 Remote Similarity NPC56107
0.6273 Remote Similarity NPC118275
0.6262 Remote Similarity NPC174117
0.625 Remote Similarity NPC119329
0.625 Remote Similarity NPC475239
0.625 Remote Similarity NPC135005
0.624 Remote Similarity NPC478136
0.6224 Remote Similarity NPC215843
0.6216 Remote Similarity NPC176012
0.6214 Remote Similarity NPC93778
0.6214 Remote Similarity NPC21035
0.6211 Remote Similarity NPC211641
0.6211 Remote Similarity NPC159497
0.6207 Remote Similarity NPC143173
0.62 Remote Similarity NPC472867
0.62 Remote Similarity NPC320514
0.62 Remote Similarity NPC469805
0.62 Remote Similarity NPC469804
0.62 Remote Similarity NPC3511
0.62 Remote Similarity NPC100297
0.62 Remote Similarity NPC142253
0.6196 Remote Similarity NPC87141
0.6195 Remote Similarity NPC476328
0.6195 Remote Similarity NPC476926
0.6186 Remote Similarity NPC470557
0.618 Remote Similarity NPC472306
0.618 Remote Similarity NPC165695
0.618 Remote Similarity NPC197238
0.618 Remote Similarity NPC202118
0.6176 Remote Similarity NPC29447
0.617 Remote Similarity NPC181204
0.6167 Remote Similarity NPC474006
0.6162 Remote Similarity NPC469797
0.6162 Remote Similarity NPC469798
0.6147 Remote Similarity NPC167419
0.6139 Remote Similarity NPC171639
0.6139 Remote Similarity NPC279639
0.6139 Remote Similarity NPC3856
0.6139 Remote Similarity NPC474790
0.6139 Remote Similarity NPC474976
0.6136 Remote Similarity NPC25853
0.6136 Remote Similarity NPC127582
0.6122 Remote Similarity NPC469996
0.6122 Remote Similarity NPC470052
0.6122 Remote Similarity NPC228911
0.6122 Remote Similarity NPC82635
0.6111 Remote Similarity NPC476174
0.6111 Remote Similarity NPC475124
0.6105 Remote Similarity NPC474488
0.61 Remote Similarity NPC473217
0.61 Remote Similarity NPC257962
0.6092 Remote Similarity NPC266295

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476752 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
0.7129 Intermediate Similarity NPD5769 Clinical (unspecified phase)
0.6979 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6966 Remote Similarity NPD4691 Approved
0.6854 Remote Similarity NPD4137 Phase 3
0.6778 Remote Similarity NPD4747 Approved
0.6739 Remote Similarity NPD4058 Approved
0.6598 Remote Similarity NPD8028 Phase 2
0.6559 Remote Similarity NPD5733 Approved
0.6556 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5365 Phase 2
0.6396 Remote Similarity NPD7812 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6383 Remote Similarity NPD4687 Approved
0.6344 Remote Similarity NPD5276 Approved
0.6122 Remote Similarity NPD4776 Phase 2
0.6122 Remote Similarity NPD4777 Suspended
0.6055 Remote Similarity NPD5349 Clinical (unspecified phase)
0.604 Remote Similarity NPD4221 Approved
0.604 Remote Similarity NPD4223 Phase 3
0.6019 Remote Similarity NPD5329 Approved
0.6 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5984 Remote Similarity NPD6330 Clinical (unspecified phase)
0.5962 Remote Similarity NPD5330 Approved
0.5962 Remote Similarity NPD6684 Approved
0.5962 Remote Similarity NPD7521 Approved
0.5962 Remote Similarity NPD7334 Approved
0.5962 Remote Similarity NPD7146 Approved
0.5962 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5962 Remote Similarity NPD6409 Approved
0.596 Remote Similarity NPD3617 Approved
0.5922 Remote Similarity NPD3133 Approved
0.5922 Remote Similarity NPD4197 Approved
0.5922 Remote Similarity NPD3665 Phase 1
0.5922 Remote Similarity NPD3666 Approved
0.5849 Remote Similarity NPD6672 Approved
0.5849 Remote Similarity NPD5737 Approved
0.5849 Remote Similarity NPD6903 Approved
0.5833 Remote Similarity NPD6079 Approved
0.5818 Remote Similarity NPD6356 Clinical (unspecified phase)
0.581 Remote Similarity NPD4690 Approved
0.581 Remote Similarity NPD4689 Approved
0.581 Remote Similarity NPD3618 Phase 1
0.581 Remote Similarity NPD4138 Approved
0.581 Remote Similarity NPD4688 Approved
0.581 Remote Similarity NPD5690 Phase 2
0.581 Remote Similarity NPD5205 Approved
0.581 Remote Similarity NPD4693 Phase 3
0.5794 Remote Similarity NPD5328 Approved
0.5794 Remote Similarity NPD6904 Approved
0.5794 Remote Similarity NPD6080 Approved
0.5794 Remote Similarity NPD6673 Approved
0.5776 Remote Similarity NPD7333 Discontinued
0.5769 Remote Similarity NPD4786 Approved
0.5766 Remote Similarity NPD7732 Phase 3
0.5766 Remote Similarity NPD7614 Phase 1
0.5752 Remote Similarity NPD6404 Discontinued
0.575 Remote Similarity NPD7336 Phase 2
0.575 Remote Similarity NPD7337 Clinical (unspecified phase)
0.575 Remote Similarity NPD7335 Phase 2
0.5741 Remote Similarity NPD4096 Approved
0.5741 Remote Similarity NPD6934 Discontinued
0.5728 Remote Similarity NPD3667 Approved
0.5727 Remote Similarity NPD6001 Approved
0.5727 Remote Similarity NPD5771 Approved
0.5701 Remote Similarity NPD5208 Approved
0.5686 Remote Similarity NPD4695 Discontinued
0.5673 Remote Similarity NPD4788 Approved
0.566 Remote Similarity NPD5280 Approved
0.566 Remote Similarity NPD6098 Approved
0.566 Remote Similarity NPD4694 Approved
0.5648 Remote Similarity NPD4753 Phase 2
0.5644 Remote Similarity NPD1402 Approved
0.5636 Remote Similarity NPD5133 Approved
0.5619 Remote Similarity NPD3668 Phase 3

Structure

External Identifiers

PubChem CID   45267916
ChEMBL   CHEMBL562302
ZINC  

Physicochemical Properties

Molecular Weight:  369.30
ALogP:  1.438
MLogP:  3.99
XLogP:  6.676
# Rotatable Bonds:  7
Polar Surface Area:  29.1
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  27

Download Data

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