Natural Product: NPC211279

Natural Product ID:  NPC211279
Common Name:   Buddledin B
IUPAC Name:   (1S,5E,8R,9R)-8-hydroxy-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-7-one
Synonyms:  
Molecular Formula:   C15H22O2
Standard InCHIKey:  AXGJIHAKGFPXOX-BFRHVZAJSA-N
Standard InCHI:  InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7+/t11-,12+,14-/m1/s1
Canonical SMILES:  C=C1CC/C=C(/C(=O)[C@@H]([C@@H]2[C@@H]1CC2(C)C)O)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]
NPO27625 Buddleja globosa Species Scrophulariaceae Eukaryota PMID[11000021]

  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 = 49.3 % 10924160
NPT2 Others Unspecified Inhibition = 47.9 % 10924160
NPT183 Individual Protein Arachidonate 5-lipoxygenase Rattus norvegicus IC50 > 200000 nM 10.6019/CHEMBL1201861
NPT2 Others Unspecified IC50 > 200000 nM 10.6019/CHEMBL1201861
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC = 51000 nM 18183025
NPT4353 Organism Trichophyton interdigitale Trichophyton interdigitale MIC = 51000 nM 18183025
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum MIC = 51000 nM 19848433

  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 NPC211279 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
0.9589 High Similarity NPC321180
0.859 High Similarity NPC304795
0.8353 Intermediate Similarity NPC219874
0.8312 Intermediate Similarity NPC470525
0.8243 Intermediate Similarity NPC10758
0.8243 Intermediate Similarity NPC250928
0.8182 Intermediate Similarity NPC114236
0.8101 Intermediate Similarity NPC475994
0.7975 Intermediate Similarity NPC476007
0.7975 Intermediate Similarity NPC197659
0.7975 Intermediate Similarity NPC276769
0.7949 Intermediate Similarity NPC472256
0.7949 Intermediate Similarity NPC474885
0.7945 Intermediate Similarity NPC474329
0.7945 Intermediate Similarity NPC474304
0.7927 Intermediate Similarity NPC103486
0.7927 Intermediate Similarity NPC145963
0.7895 Intermediate Similarity NPC173321
0.7875 Intermediate Similarity NPC62336
0.7857 Intermediate Similarity NPC36350
0.7857 Intermediate Similarity NPC79573
0.7848 Intermediate Similarity NPC469646
0.7848 Intermediate Similarity NPC263582
0.7805 Intermediate Similarity NPC136150
0.7792 Intermediate Similarity NPC474884
0.7778 Intermediate Similarity NPC261125
0.7778 Intermediate Similarity NPC181195
0.7778 Intermediate Similarity NPC308038
0.7765 Intermediate Similarity NPC94666
0.7746 Intermediate Similarity NPC285594
0.7746 Intermediate Similarity NPC96551
0.7722 Intermediate Similarity NPC474011
0.7692 Intermediate Similarity NPC275098
0.7683 Intermediate Similarity NPC108955
0.7683 Intermediate Similarity NPC172013
0.7683 Intermediate Similarity NPC45495
0.7683 Intermediate Similarity NPC2482
0.7662 Intermediate Similarity NPC286154
0.7654 Intermediate Similarity NPC178852
0.7647 Intermediate Similarity NPC32037
0.7625 Intermediate Similarity NPC250621
0.7625 Intermediate Similarity NPC215481
0.7625 Intermediate Similarity NPC474527
0.7625 Intermediate Similarity NPC471726
0.7619 Intermediate Similarity NPC62214
0.7614 Intermediate Similarity NPC477711
0.76 Intermediate Similarity NPC197089
0.759 Intermediate Similarity NPC121984
0.759 Intermediate Similarity NPC55869
0.7586 Intermediate Similarity NPC477710
0.7561 Intermediate Similarity NPC229204
0.7561 Intermediate Similarity NPC19900
0.7561 Intermediate Similarity NPC281138
0.7561 Intermediate Similarity NPC7232
0.7558 Intermediate Similarity NPC327115
0.7558 Intermediate Similarity NPC472974
0.7534 Intermediate Similarity NPC260573
0.7531 Intermediate Similarity NPC74995
0.7531 Intermediate Similarity NPC86917
0.7529 Intermediate Similarity NPC237712
0.7529 Intermediate Similarity NPC472326
0.75 Intermediate Similarity NPC48362
0.75 Intermediate Similarity NPC93590
0.75 Intermediate Similarity NPC38796
0.75 Intermediate Similarity NPC158411
0.7468 Intermediate Similarity NPC186042
0.7444 Intermediate Similarity NPC125180
0.7442 Intermediate Similarity NPC132228
0.7442 Intermediate Similarity NPC8518
0.7442 Intermediate Similarity NPC263997
0.7442 Intermediate Similarity NPC6185
0.7442 Intermediate Similarity NPC241512
0.7442 Intermediate Similarity NPC179006
0.7442 Intermediate Similarity NPC474853
0.7439 Intermediate Similarity NPC231739
0.7439 Intermediate Similarity NPC478122
0.7432 Intermediate Similarity NPC474155
0.7432 Intermediate Similarity NPC473759
0.7412 Intermediate Similarity NPC470165
0.7412 Intermediate Similarity NPC52609
0.7412 Intermediate Similarity NPC1761
0.7412 Intermediate Similarity NPC64600
0.7397 Intermediate Similarity NPC40206
0.7381 Intermediate Similarity NPC90055
0.7381 Intermediate Similarity NPC116797
0.7381 Intermediate Similarity NPC14151
0.7381 Intermediate Similarity NPC225515
0.7375 Intermediate Similarity NPC206875
0.7375 Intermediate Similarity NPC215050
0.7375 Intermediate Similarity NPC469691
0.7375 Intermediate Similarity NPC470299
0.7375 Intermediate Similarity NPC167049
0.7363 Intermediate Similarity NPC23170
0.7356 Intermediate Similarity NPC474778
0.7356 Intermediate Similarity NPC474733
0.7356 Intermediate Similarity NPC51014
0.7356 Intermediate Similarity NPC145879
0.7356 Intermediate Similarity NPC474732
0.7356 Intermediate Similarity NPC20688
0.7356 Intermediate Similarity NPC194417
0.7356 Intermediate Similarity NPC261721
0.7356 Intermediate Similarity NPC31564
0.7356 Intermediate Similarity NPC202394
0.7356 Intermediate Similarity NPC179591
0.7349 Intermediate Similarity NPC152061
0.7349 Intermediate Similarity NPC476177
0.7342 Intermediate Similarity NPC40327
0.7333 Intermediate Similarity NPC99380
0.7326 Intermediate Similarity NPC329043
0.7326 Intermediate Similarity NPC85774
0.7326 Intermediate Similarity NPC476412
0.7326 Intermediate Similarity NPC214043
0.7326 Intermediate Similarity NPC161423
0.7326 Intermediate Similarity NPC473246
0.7326 Intermediate Similarity NPC321187
0.7326 Intermediate Similarity NPC227064
0.7326 Intermediate Similarity NPC230527
0.7326 Intermediate Similarity NPC58841
0.7326 Intermediate Similarity NPC470812
0.7326 Intermediate Similarity NPC7927
0.7317 Intermediate Similarity NPC203403
0.7317 Intermediate Similarity NPC266124
0.7317 Intermediate Similarity NPC97377
0.7317 Intermediate Similarity NPC471061
0.7308 Intermediate Similarity NPC469914
0.7303 Intermediate Similarity NPC119416
0.7294 Intermediate Similarity NPC151519
0.7294 Intermediate Similarity NPC212083
0.7284 Intermediate Similarity NPC251435
0.7284 Intermediate Similarity NPC469669
0.7284 Intermediate Similarity NPC469678
0.7284 Intermediate Similarity NPC475771
0.7273 Intermediate Similarity NPC58063
0.7273 Intermediate Similarity NPC109900
0.7273 Intermediate Similarity NPC475740
0.7273 Intermediate Similarity NPC470523
0.7273 Intermediate Similarity NPC96962
0.7262 Intermediate Similarity NPC271104
0.7262 Intermediate Similarity NPC471514
0.7262 Intermediate Similarity NPC148685
0.7262 Intermediate Similarity NPC157895
0.7262 Intermediate Similarity NPC104120
0.7262 Intermediate Similarity NPC472478
0.7253 Intermediate Similarity NPC12722
0.7253 Intermediate Similarity NPC109414
0.725 Intermediate Similarity NPC470237
0.7241 Intermediate Similarity NPC476426
0.7241 Intermediate Similarity NPC469948
0.7241 Intermediate Similarity NPC96621
0.7241 Intermediate Similarity NPC474680
0.7241 Intermediate Similarity NPC470574
0.7229 Intermediate Similarity NPC297996
0.7229 Intermediate Similarity NPC192006
0.7229 Intermediate Similarity NPC59436
0.7229 Intermediate Similarity NPC74410
0.7215 Intermediate Similarity NPC280256
0.7215 Intermediate Similarity NPC318766
0.7209 Intermediate Similarity NPC278648
0.7209 Intermediate Similarity NPC476082
0.7209 Intermediate Similarity NPC105803
0.72 Intermediate Similarity NPC477830
0.7195 Intermediate Similarity NPC110725
0.7195 Intermediate Similarity NPC92080
0.7191 Intermediate Similarity NPC474677
0.7191 Intermediate Similarity NPC53454
0.7191 Intermediate Similarity NPC471722
0.7191 Intermediate Similarity NPC470524
0.7191 Intermediate Similarity NPC473229
0.7191 Intermediate Similarity NPC158778
0.7191 Intermediate Similarity NPC206060
0.7179 Intermediate Similarity NPC476614
0.7179 Intermediate Similarity NPC469688
0.7176 Intermediate Similarity NPC473420
0.7176 Intermediate Similarity NPC474085
0.7176 Intermediate Similarity NPC470298
0.7174 Intermediate Similarity NPC298919
0.7174 Intermediate Similarity NPC245972
0.7174 Intermediate Similarity NPC196485
0.716 Intermediate Similarity NPC472966
0.7159 Intermediate Similarity NPC472985
0.7159 Intermediate Similarity NPC118648
0.7159 Intermediate Similarity NPC475022
0.7159 Intermediate Similarity NPC222613
0.7159 Intermediate Similarity NPC472986
0.7143 Intermediate Similarity NPC472490
0.7143 Intermediate Similarity NPC136033
0.7143 Intermediate Similarity NPC470429
0.7143 Intermediate Similarity NPC470239
0.7143 Intermediate Similarity NPC113363
0.7143 Intermediate Similarity NPC168027
0.7143 Intermediate Similarity NPC470244
0.7143 Intermediate Similarity NPC131872
0.7143 Intermediate Similarity NPC185936
0.7143 Intermediate Similarity NPC27817
0.7126 Intermediate Similarity NPC59453
0.7126 Intermediate Similarity NPC221758
0.7126 Intermediate Similarity NPC165287
0.7126 Intermediate Similarity NPC472265
0.7126 Intermediate Similarity NPC180834
0.7111 Intermediate Similarity NPC268406

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC211279 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
0.7683 Intermediate Similarity NPD4695 Discontinued
0.7558 Intermediate Similarity NPD5279 Phase 3
0.7326 Intermediate Similarity NPD3665 Phase 1
0.7326 Intermediate Similarity NPD3133 Approved
0.7326 Intermediate Similarity NPD3666 Approved
0.7294 Intermediate Similarity NPD3667 Approved
0.7159 Intermediate Similarity NPD3618 Phase 1
0.7126 Intermediate Similarity NPD4786 Approved
0.7111 Intermediate Similarity NPD4753 Phase 2
0.7059 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5221 Approved
0.7021 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5222 Approved
0.6989 Remote Similarity NPD5282 Discontinued
0.6974 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6966 Remote Similarity NPD5690 Phase 2
0.6957 Remote Similarity NPD6079 Approved
0.6947 Remote Similarity NPD5173 Approved
0.6932 Remote Similarity NPD4197 Approved
0.6923 Remote Similarity NPD7331 Phase 2
0.6923 Remote Similarity NPD5328 Approved
0.6915 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6915 Remote Similarity NPD4629 Approved
0.6915 Remote Similarity NPD5210 Approved
0.6854 Remote Similarity NPD1696 Phase 3
0.6854 Remote Similarity NPD5363 Approved
0.6854 Remote Similarity NPD5329 Approved
0.6848 Remote Similarity NPD5785 Approved
0.6842 Remote Similarity NPD4697 Phase 3
0.6824 Remote Similarity NPD3617 Approved
0.6824 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5285 Approved
0.6804 Remote Similarity NPD4696 Approved
0.6804 Remote Similarity NPD5286 Approved
0.6795 Remote Similarity NPD7341 Phase 2
0.6778 Remote Similarity NPD5280 Approved
0.6778 Remote Similarity NPD4694 Approved
0.6774 Remote Similarity NPD7515 Phase 2
0.6771 Remote Similarity NPD4755 Approved
0.6735 Remote Similarity NPD5223 Approved
0.6709 Remote Similarity NPD3704 Approved
0.6705 Remote Similarity NPD4223 Phase 3
0.6705 Remote Similarity NPD4221 Approved
0.6702 Remote Similarity NPD4202 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6633 Remote Similarity NPD4700 Approved
0.66 Remote Similarity NPD5174 Approved
0.66 Remote Similarity NPD5175 Approved
0.6598 Remote Similarity NPD6083 Phase 2
0.6598 Remote Similarity NPD6084 Phase 2
0.6591 Remote Similarity NPD5369 Approved
0.6562 Remote Similarity NPD5695 Phase 3
0.6559 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6556 Remote Similarity NPD3668 Phase 3
0.6535 Remote Similarity NPD5141 Approved
0.6517 Remote Similarity NPD4269 Approved
0.6517 Remote Similarity NPD4270 Approved
0.65 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1694 Approved
0.6477 Remote Similarity NPD5368 Approved
0.6458 Remote Similarity NPD7748 Approved
0.6456 Remote Similarity NPD3197 Phase 1
0.6452 Remote Similarity NPD4518 Approved
0.6452 Remote Similarity NPD6672 Approved
0.6452 Remote Similarity NPD5737 Approved
0.6447 Remote Similarity NPD287 Approved
0.6444 Remote Similarity NPD5362 Discontinued
0.6444 Remote Similarity NPD4788 Approved
0.6436 Remote Similarity NPD4754 Approved
0.6421 Remote Similarity NPD6411 Approved
0.6413 Remote Similarity NPD6684 Approved
0.6413 Remote Similarity NPD4690 Approved
0.6413 Remote Similarity NPD4138 Approved
0.6413 Remote Similarity NPD4693 Phase 3
0.6413 Remote Similarity NPD7334 Approved
0.6413 Remote Similarity NPD4689 Approved
0.6413 Remote Similarity NPD4519 Discontinued
0.6413 Remote Similarity NPD7146 Approved
0.6413 Remote Similarity NPD7521 Approved
0.6413 Remote Similarity NPD6409 Approved
0.6413 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6413 Remote Similarity NPD5330 Approved
0.6413 Remote Similarity NPD4688 Approved
0.6413 Remote Similarity NPD5205 Approved
0.6413 Remote Similarity NPD4623 Approved
0.6408 Remote Similarity NPD5697 Approved
0.6404 Remote Similarity NPD857 Phase 3
0.6364 Remote Similarity NPD5696 Approved
0.6354 Remote Similarity NPD6399 Phase 3
0.6353 Remote Similarity NPD6924 Approved
0.6353 Remote Similarity NPD6926 Approved
0.6346 Remote Similarity NPD6011 Approved
0.6346 Remote Similarity NPD5168 Approved
0.6346 Remote Similarity NPD6881 Approved
0.6346 Remote Similarity NPD4729 Approved
0.6346 Remote Similarity NPD5128 Approved
0.6346 Remote Similarity NPD4730 Approved
0.6346 Remote Similarity NPD6899 Approved
0.6333 Remote Similarity NPD6435 Approved
0.6333 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4756 Discovery
0.6311 Remote Similarity NPD4767 Approved
0.6311 Remote Similarity NPD5739 Approved
0.6311 Remote Similarity NPD6402 Approved
0.6311 Remote Similarity NPD4768 Approved
0.6311 Remote Similarity NPD6675 Approved
0.6311 Remote Similarity NPD7128 Approved
0.6292 Remote Similarity NPD4252 Approved
0.6286 Remote Similarity NPD6013 Approved
0.6286 Remote Similarity NPD6014 Approved
0.6286 Remote Similarity NPD6012 Approved
0.6277 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6903 Approved
0.6264 Remote Similarity NPD7154 Phase 3
0.6263 Remote Similarity NPD7902 Approved
0.625 Remote Similarity NPD5701 Approved
0.6237 Remote Similarity NPD5786 Approved
0.6226 Remote Similarity NPD7290 Approved
0.6226 Remote Similarity NPD7102 Approved
0.6226 Remote Similarity NPD6883 Approved
0.6226 Remote Similarity NPD5248 Approved
0.6226 Remote Similarity NPD5249 Phase 3
0.6226 Remote Similarity NPD5169 Approved
0.6226 Remote Similarity NPD5135 Approved
0.6226 Remote Similarity NPD5251 Approved
0.6226 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6226 Remote Similarity NPD4634 Approved
0.6226 Remote Similarity NPD5247 Approved
0.6226 Remote Similarity NPD5250 Approved
0.6211 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6101 Approved
0.6207 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6207 Remote Similarity NPD6933 Approved
0.619 Remote Similarity NPD4691 Approved
0.619 Remote Similarity NPD7320 Approved
0.6186 Remote Similarity NPD5133 Approved
0.618 Remote Similarity NPD4195 Approved
0.6168 Remote Similarity NPD5215 Approved
0.6168 Remote Similarity NPD5217 Approved
0.6168 Remote Similarity NPD6650 Approved
0.6168 Remote Similarity NPD6617 Approved
0.6168 Remote Similarity NPD6649 Approved
0.6168 Remote Similarity NPD6869 Approved
0.6168 Remote Similarity NPD5127 Approved
0.6168 Remote Similarity NPD6847 Approved
0.6168 Remote Similarity NPD5216 Approved
0.6168 Remote Similarity NPD8130 Phase 1
0.6154 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6146 Remote Similarity NPD46 Approved
0.6146 Remote Similarity NPD4096 Approved
0.6146 Remote Similarity NPD6698 Approved
0.6132 Remote Similarity NPD6372 Approved
0.6132 Remote Similarity NPD6373 Approved
0.6111 Remote Similarity NPD4820 Approved
0.6111 Remote Similarity NPD4822 Approved
0.6111 Remote Similarity NPD6882 Approved
0.6111 Remote Similarity NPD4821 Approved
0.6111 Remote Similarity NPD8297 Approved
0.6111 Remote Similarity NPD4819 Approved
0.6092 Remote Similarity NPD6942 Approved
0.6092 Remote Similarity NPD7339 Approved
0.6087 Remote Similarity NPD6110 Phase 1
0.6087 Remote Similarity NPD5331 Approved
0.6087 Remote Similarity NPD5332 Approved
0.6082 Remote Similarity NPD5284 Approved
0.6082 Remote Similarity NPD5281 Approved
0.6075 Remote Similarity NPD6371 Approved
0.6071 Remote Similarity NPD4137 Phase 3
0.6071 Remote Similarity NPD6923 Approved
0.6071 Remote Similarity NPD6922 Approved
0.6067 Remote Similarity NPD4268 Approved
0.6067 Remote Similarity NPD4271 Approved
0.6055 Remote Similarity NPD4632 Approved
0.6044 Remote Similarity NPD4790 Discontinued
0.6042 Remote Similarity NPD6673 Approved
0.6042 Remote Similarity NPD6904 Approved
0.6042 Remote Similarity NPD6080 Approved
0.604 Remote Similarity NPD4225 Approved
0.6022 Remote Similarity NPD5766 Clinical (unspecified phase)
0.602 Remote Similarity NPD5778 Approved
0.602 Remote Similarity NPD5779 Approved
0.6019 Remote Similarity NPD5091 Approved
0.6019 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD5167 Approved
0.6 Remote Similarity NPD7144 Approved
0.6 Remote Similarity NPD3573 Approved
0.6 Remote Similarity NPD368 Approved
0.6 Remote Similarity NPD7143 Approved
0.6 Remote Similarity NPD4747 Approved
0.6 Remote Similarity NPD6929 Approved
0.5979 Remote Similarity NPD5692 Phase 3
0.5978 Remote Similarity NPD5209 Approved
0.5977 Remote Similarity NPD4058 Approved
0.596 Remote Similarity NPD7900 Approved
0.596 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5957 Remote Similarity NPD7520 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44593338
ChEMBL   CHEMBL519046
ZINC  

Physicochemical Properties

Molecular Weight:  234.16
ALogP:  2.0297
MLogP:  2.89
XLogP:  3.314
# Rotatable Bonds:  4
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  17

Download Data

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