Natural Product: NPC40327

Natural Product ID:  NPC40327
Common Name:   Dihydrobuddledin A
IUPAC Name:   [(1S,6S,8R,9R)-6,10,10-trimethyl-2-methylidene-7-oxo-8-bicyclo[7.2.0]undecanyl] acetate
Synonyms:  
Molecular Formula:   C17H26O3
Standard InCHIKey:  DTCQYLMDRIDPGV-ZGMNHVEMSA-N
Standard InCHI:  InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@H](C)CCCC(=C)[C@@H]2[C@@H]1C(C2)(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
NPO27625 Buddleja globosa Species Scrophulariaceae Eukaryota Roots London PMID[10514305]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT183 Individual Protein Arachidonate 5-lipoxygenase Rattus norvegicus Inhibition = 0 % 21135175
NPT2 Others Unspecified Inhibition = 0 % 21135175

  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 NPC40327 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
0.875 High Similarity NPC474419
0.8667 High Similarity NPC304795
0.863 High Similarity NPC471726
0.863 High Similarity NPC474527
0.8219 Intermediate Similarity NPC470237
0.7654 Intermediate Similarity NPC222358
0.7558 Intermediate Similarity NPC219874
0.7534 Intermediate Similarity NPC469868
0.7532 Intermediate Similarity NPC475861
0.7429 Intermediate Similarity NPC40206
0.7381 Intermediate Similarity NPC202394
0.7349 Intermediate Similarity NPC474359
0.7342 Intermediate Similarity NPC211279
0.7333 Intermediate Similarity NPC144511
0.7333 Intermediate Similarity NPC5714
0.7333 Intermediate Similarity NPC296522
0.7317 Intermediate Similarity NPC145963
0.7273 Intermediate Similarity NPC92909
0.7273 Intermediate Similarity NPC107783
0.725 Intermediate Similarity NPC321180
0.7246 Intermediate Similarity NPC13789
0.7246 Intermediate Similarity NPC65786
0.7246 Intermediate Similarity NPC101285
0.7246 Intermediate Similarity NPC27853
0.7246 Intermediate Similarity NPC7491
0.7229 Intermediate Similarity NPC474703
0.7215 Intermediate Similarity NPC475744
0.7215 Intermediate Similarity NPC476985
0.7215 Intermediate Similarity NPC92489
0.7215 Intermediate Similarity NPC474316
0.7179 Intermediate Similarity NPC167049
0.7179 Intermediate Similarity NPC469691
0.716 Intermediate Similarity NPC471475
0.716 Intermediate Similarity NPC469620
0.716 Intermediate Similarity NPC469690
0.7126 Intermediate Similarity NPC11611
0.7125 Intermediate Similarity NPC469867
0.7125 Intermediate Similarity NPC476264
0.7125 Intermediate Similarity NPC476325
0.7089 Intermediate Similarity NPC475771
0.7089 Intermediate Similarity NPC324762
0.7089 Intermediate Similarity NPC469669
0.7089 Intermediate Similarity NPC469678
0.7083 Intermediate Similarity NPC253204
0.7073 Intermediate Similarity NPC290508
0.7073 Intermediate Similarity NPC6823
0.7073 Intermediate Similarity NPC73052
0.7073 Intermediate Similarity NPC293418
0.7037 Intermediate Similarity NPC35574
0.7024 Intermediate Similarity NPC128429
0.7024 Intermediate Similarity NPC108045
0.7024 Intermediate Similarity NPC193198
0.7024 Intermediate Similarity NPC54468
0.7024 Intermediate Similarity NPC475622
0.7013 Intermediate Similarity NPC472955
0.7013 Intermediate Similarity NPC91369
0.7013 Intermediate Similarity NPC475310
0.7 Intermediate Similarity NPC226242
0.7 Intermediate Similarity NPC476601
0.6988 Remote Similarity NPC475951
0.6988 Remote Similarity NPC478262
0.6988 Remote Similarity NPC475665
0.697 Remote Similarity NPC142103
0.6962 Remote Similarity NPC472966
0.6951 Remote Similarity NPC276647
0.6951 Remote Similarity NPC622
0.6951 Remote Similarity NPC471740
0.6941 Remote Similarity NPC219011
0.6923 Remote Similarity NPC72343
0.6914 Remote Similarity NPC472300
0.6914 Remote Similarity NPC474433
0.6914 Remote Similarity NPC195785
0.6914 Remote Similarity NPC15975
0.6905 Remote Similarity NPC471159
0.6905 Remote Similarity NPC123880
0.6905 Remote Similarity NPC475936
0.6901 Remote Similarity NPC240206
0.6889 Remote Similarity NPC476597
0.6889 Remote Similarity NPC476598
0.6883 Remote Similarity NPC199557
0.6883 Remote Similarity NPC22301
0.6875 Remote Similarity NPC471491
0.6867 Remote Similarity NPC476265
0.6867 Remote Similarity NPC170038
0.6867 Remote Similarity NPC274522
0.686 Remote Similarity NPC323765
0.686 Remote Similarity NPC290329
0.686 Remote Similarity NPC96621
0.686 Remote Similarity NPC472686
0.6854 Remote Similarity NPC471818
0.6835 Remote Similarity NPC135703
0.6835 Remote Similarity NPC279241
0.6829 Remote Similarity NPC470905
0.6829 Remote Similarity NPC63020
0.6829 Remote Similarity NPC269543
0.6829 Remote Similarity NPC474341
0.6829 Remote Similarity NPC471220
0.6829 Remote Similarity NPC128276
0.6829 Remote Similarity NPC4827
0.6829 Remote Similarity NPC476986
0.6829 Remote Similarity NPC247783
0.6824 Remote Similarity NPC170862
0.6824 Remote Similarity NPC475842
0.6824 Remote Similarity NPC194637
0.6824 Remote Similarity NPC53867
0.6824 Remote Similarity NPC471037
0.6813 Remote Similarity NPC148463
0.6813 Remote Similarity NPC476596
0.6795 Remote Similarity NPC18543
0.679 Remote Similarity NPC266159
0.679 Remote Similarity NPC472472
0.679 Remote Similarity NPC472967
0.6786 Remote Similarity NPC209318
0.6786 Remote Similarity NPC327002
0.6786 Remote Similarity NPC255580
0.6786 Remote Similarity NPC474955
0.6786 Remote Similarity NPC476988
0.6786 Remote Similarity NPC38642
0.6786 Remote Similarity NPC47635
0.6786 Remote Similarity NPC223330
0.6786 Remote Similarity NPC39411
0.6786 Remote Similarity NPC286229
0.6782 Remote Similarity NPC195640
0.6782 Remote Similarity NPC469676
0.6782 Remote Similarity NPC38576
0.6782 Remote Similarity NPC475491
0.6782 Remote Similarity NPC471042
0.6782 Remote Similarity NPC474045
0.6782 Remote Similarity NPC469626
0.6782 Remote Similarity NPC261253
0.6782 Remote Similarity NPC279859
0.6782 Remote Similarity NPC238593
0.6778 Remote Similarity NPC198054
0.6753 Remote Similarity NPC36616
0.6753 Remote Similarity NPC290445
0.675 Remote Similarity NPC143979
0.675 Remote Similarity NPC469641
0.675 Remote Similarity NPC306928
0.675 Remote Similarity NPC469643
0.675 Remote Similarity NPC320537
0.675 Remote Similarity NPC166797
0.6747 Remote Similarity NPC308545
0.6747 Remote Similarity NPC82488
0.6747 Remote Similarity NPC327674
0.6747 Remote Similarity NPC118987
0.6747 Remote Similarity NPC28319
0.6744 Remote Similarity NPC475509
0.6744 Remote Similarity NPC469569
0.6744 Remote Similarity NPC312660
0.6744 Remote Similarity NPC139566
0.6744 Remote Similarity NPC470011
0.6744 Remote Similarity NPC100391
0.6742 Remote Similarity NPC280833
0.6737 Remote Similarity NPC473384
0.6711 Remote Similarity NPC477982
0.6709 Remote Similarity NPC129665
0.6707 Remote Similarity NPC476794
0.6707 Remote Similarity NPC122847
0.6707 Remote Similarity NPC475932
0.6707 Remote Similarity NPC470240
0.6707 Remote Similarity NPC208223
0.6707 Remote Similarity NPC57744
0.6707 Remote Similarity NPC107668
0.6707 Remote Similarity NPC65603
0.6707 Remote Similarity NPC180290
0.6706 Remote Similarity NPC226988
0.6706 Remote Similarity NPC475395
0.6706 Remote Similarity NPC476984
0.6705 Remote Similarity NPC478144
0.6705 Remote Similarity NPC471739
0.6703 Remote Similarity NPC471571
0.6703 Remote Similarity NPC202824
0.6703 Remote Similarity NPC109414
0.6703 Remote Similarity NPC477361
0.6667 Remote Similarity NPC477449
0.6667 Remote Similarity NPC474369
0.6667 Remote Similarity NPC475952
0.6667 Remote Similarity NPC469723
0.6667 Remote Similarity NPC477354
0.6667 Remote Similarity NPC51507
0.6667 Remote Similarity NPC267517
0.6667 Remote Similarity NPC470223
0.6667 Remote Similarity NPC189311
0.6667 Remote Similarity NPC74673
0.6667 Remote Similarity NPC103634
0.6667 Remote Similarity NPC244166
0.6667 Remote Similarity NPC21471
0.6667 Remote Similarity NPC155587
0.6667 Remote Similarity NPC193351
0.6667 Remote Similarity NPC69271
0.6667 Remote Similarity NPC133652
0.6667 Remote Similarity NPC474956
0.6667 Remote Similarity NPC477448
0.6667 Remote Similarity NPC138408
0.6667 Remote Similarity NPC226669
0.6667 Remote Similarity NPC184065
0.6667 Remote Similarity NPC33570
0.6667 Remote Similarity NPC161957
0.6667 Remote Similarity NPC98270
0.663 Remote Similarity NPC169751

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC40327 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
0.7011 Intermediate Similarity NPD5737 Approved
0.7011 Intermediate Similarity NPD6672 Approved
0.6782 Remote Similarity NPD6098 Approved
0.6782 Remote Similarity NPD7521 Approved
0.6782 Remote Similarity NPD6684 Approved
0.6782 Remote Similarity NPD7146 Approved
0.6782 Remote Similarity NPD7334 Approved
0.6782 Remote Similarity NPD5330 Approved
0.6782 Remote Similarity NPD6409 Approved
0.6629 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6629 Remote Similarity NPD6903 Approved
0.6559 Remote Similarity NPD5695 Phase 3
0.6556 Remote Similarity NPD6673 Approved
0.6556 Remote Similarity NPD6904 Approved
0.6556 Remote Similarity NPD6080 Approved
0.6512 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6484 Remote Similarity NPD5692 Phase 3
0.6477 Remote Similarity NPD1694 Approved
0.6463 Remote Similarity NPD8039 Approved
0.6429 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6421 Remote Similarity NPD6084 Phase 2
0.6421 Remote Similarity NPD6083 Phase 2
0.6413 Remote Similarity NPD5693 Phase 1
0.6413 Remote Similarity NPD5694 Approved
0.6413 Remote Similarity NPD6050 Approved
0.6354 Remote Similarity NPD5696 Approved
0.6344 Remote Similarity NPD6399 Phase 3
0.6322 Remote Similarity NPD6435 Approved
0.6296 Remote Similarity NPD5777 Approved
0.6292 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7900 Approved
0.6277 Remote Similarity NPD7748 Approved
0.6237 Remote Similarity NPD8035 Phase 2
0.6237 Remote Similarity NPD8034 Phase 2
0.6237 Remote Similarity NPD6411 Approved
0.6222 Remote Similarity NPD5279 Phase 3
0.6207 Remote Similarity NPD5369 Approved
0.6154 Remote Similarity NPD3573 Approved
0.6139 Remote Similarity NPD6675 Approved
0.6139 Remote Similarity NPD5739 Approved
0.6139 Remote Similarity NPD7128 Approved
0.6139 Remote Similarity NPD6402 Approved
0.6136 Remote Similarity NPD3667 Approved
0.6136 Remote Similarity NPD5209 Approved
0.6111 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6105 Remote Similarity NPD5282 Discontinued
0.6092 Remote Similarity NPD5368 Approved
0.6092 Remote Similarity NPD4695 Discontinued
0.6087 Remote Similarity NPD5208 Approved
0.6082 Remote Similarity NPD7902 Approved
0.6078 Remote Similarity NPD5701 Approved
0.6078 Remote Similarity NPD5697 Approved
0.6067 Remote Similarity NPD7154 Phase 3
0.6067 Remote Similarity NPD5362 Discontinued
0.6064 Remote Similarity NPD7515 Phase 2
0.6042 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6042 Remote Similarity NPD5654 Approved
0.6026 Remote Similarity NPD3197 Phase 1
0.6023 Remote Similarity NPD857 Phase 3
0.6022 Remote Similarity NPD6101 Approved
0.6022 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7320 Approved
0.6019 Remote Similarity NPD6011 Approved
0.6019 Remote Similarity NPD6881 Approved
0.6019 Remote Similarity NPD6899 Approved
0.6 Remote Similarity NPD3666 Approved
0.6 Remote Similarity NPD3668 Phase 3
0.6 Remote Similarity NPD3133 Approved
0.6 Remote Similarity NPD3665 Phase 1
0.6 Remote Similarity NPD4786 Approved
0.597 Remote Similarity NPD2699 Approved
0.5962 Remote Similarity NPD6012 Approved
0.5962 Remote Similarity NPD6013 Approved
0.5962 Remote Similarity NPD6373 Approved
0.5962 Remote Similarity NPD6372 Approved
0.5962 Remote Similarity NPD6014 Approved
0.5957 Remote Similarity NPD5785 Approved
0.5957 Remote Similarity NPD5207 Approved
0.5955 Remote Similarity NPD4269 Approved
0.5955 Remote Similarity NPD4270 Approved
0.5949 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5921 Remote Similarity NPD3198 Approved
0.5918 Remote Similarity NPD5959 Approved
0.5909 Remote Similarity NPD387 Clinical (unspecified phase)
0.5905 Remote Similarity NPD6883 Approved
0.5905 Remote Similarity NPD7102 Approved
0.5905 Remote Similarity NPD7290 Approved
0.5889 Remote Similarity NPD4788 Approved
0.5876 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5875 Remote Similarity NPD6108 Clinical (unspecified phase)
0.587 Remote Similarity NPD5786 Approved
0.587 Remote Similarity NPD3618 Phase 1
0.5862 Remote Similarity NPD3617 Approved
0.5851 Remote Similarity NPD1695 Approved
0.5851 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5851 Remote Similarity NPD4753 Phase 2
0.5849 Remote Similarity NPD6617 Approved
0.5849 Remote Similarity NPD6649 Approved
0.5849 Remote Similarity NPD6869 Approved
0.5849 Remote Similarity NPD6650 Approved
0.5849 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5849 Remote Similarity NPD6847 Approved
0.5849 Remote Similarity NPD8130 Phase 1
0.5833 Remote Similarity NPD5779 Approved
0.5833 Remote Similarity NPD5778 Approved
0.5824 Remote Similarity NPD4197 Approved
0.5794 Remote Similarity NPD6882 Approved
0.5794 Remote Similarity NPD8297 Approved
0.5773 Remote Similarity NPD6001 Approved
0.5761 Remote Similarity NPD5329 Approved
0.5761 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5761 Remote Similarity NPD5363 Approved
0.575 Remote Similarity NPD7341 Phase 2
0.5747 Remote Similarity NPD4756 Discovery
0.5732 Remote Similarity NPD229 Approved
0.573 Remote Similarity NPD5790 Clinical (unspecified phase)
0.573 Remote Similarity NPD4252 Approved
0.5714 Remote Similarity NPD2266 Phase 2
0.5699 Remote Similarity NPD4694 Approved
0.5699 Remote Similarity NPD5280 Approved
0.5699 Remote Similarity NPD6422 Discontinued
0.5699 Remote Similarity NPD5690 Phase 2
0.5698 Remote Similarity NPD3702 Approved
0.5694 Remote Similarity NPD29 Approved
0.5694 Remote Similarity NPD28 Approved
0.5684 Remote Similarity NPD5328 Approved
0.5679 Remote Similarity NPD7331 Phase 2
0.5679 Remote Similarity NPD4224 Phase 2
0.5679 Remote Similarity NPD3704 Approved
0.5676 Remote Similarity NPD615 Clinical (unspecified phase)
0.5673 Remote Similarity NPD6008 Approved
0.5663 Remote Similarity NPD3726 Approved
0.5663 Remote Similarity NPD3725 Approved
0.5657 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5657 Remote Similarity NPD4697 Phase 3
0.5657 Remote Similarity NPD5222 Approved
0.5657 Remote Similarity NPD5221 Approved
0.5652 Remote Similarity NPD634 Phase 3
0.5641 Remote Similarity NPD1145 Discontinued
0.5636 Remote Similarity NPD6274 Approved
0.5636 Remote Similarity NPD6868 Approved
0.5625 Remote Similarity NPD6698 Approved
0.5625 Remote Similarity NPD7909 Approved
0.5625 Remote Similarity NPD46 Approved
0.5619 Remote Similarity NPD6614 Approved
0.5604 Remote Similarity NPD4223 Phase 3
0.5604 Remote Similarity NPD4221 Approved
0.56 Remote Similarity NPD4755 Approved
0.56 Remote Similarity NPD5173 Approved

Structure

External Identifiers

PubChem CID   10588681
ChEMBL   CHEMBL479874
ZINC  

Physicochemical Properties

Molecular Weight:  278.19
ALogP:  1.5014
MLogP:  3
XLogP:  3.851
# Rotatable Bonds:  6
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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