Natural Product: NPC206062

Natural Product ID:  NPC206062
Common Name:   Armatin A
IUPAC Name:   (1S,2S,3aR,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
Synonyms:  
Molecular Formula:   C15H24O3
Standard InCHIKey:  TTXJNGFMQRHAHH-WJDLLZIKSA-N
Standard InCHI:  InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11-,12+,13-,14-,15+/m0/s1
Canonical SMILES:  O[C@H]1C[C@H](C)[C@@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](C)[C@H](O1)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
NPO21076 Nephthea armata Species Nephtheidae Eukaryota Taiwan PMID[15387641]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 > 50000 nM DrugMatrix in vivo data: Pathology
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM DrugMatrix in vivo data: Pathology
NPT139 Cell Line HT-29 Homo sapiens IC50 > 50000 nM DrugMatrix in vivo data: Pathology

  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 NPC206062 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
0.9737 High Similarity NPC109938
0.9737 High Similarity NPC122945
0.8889 High Similarity NPC119001
0.8846 High Similarity NPC17550
0.881 High Similarity NPC470817
0.869 High Similarity NPC470819
0.8313 Intermediate Similarity NPC46320
0.8295 Intermediate Similarity NPC189513
0.8256 Intermediate Similarity NPC477917
0.8214 Intermediate Similarity NPC52628
0.8202 Intermediate Similarity NPC100892
0.8202 Intermediate Similarity NPC135224
0.8202 Intermediate Similarity NPC477970
0.8202 Intermediate Similarity NPC477969
0.8182 Intermediate Similarity NPC23954
0.8161 Intermediate Similarity NPC469403
0.8118 Intermediate Similarity NPC173917
0.8095 Intermediate Similarity NPC319238
0.8072 Intermediate Similarity NPC155521
0.8068 Intermediate Similarity NPC472811
0.8052 Intermediate Similarity NPC34834
0.8052 Intermediate Similarity NPC92801
0.8046 Intermediate Similarity NPC470734
0.8026 Intermediate Similarity NPC471238
0.8026 Intermediate Similarity NPC96484
0.8 Intermediate Similarity NPC473251
0.8 Intermediate Similarity NPC42586
0.7978 Intermediate Similarity NPC472812
0.7949 Intermediate Similarity NPC471272
0.7949 Intermediate Similarity NPC477792
0.7949 Intermediate Similarity NPC164022
0.7931 Intermediate Similarity NPC472809
0.7931 Intermediate Similarity NPC472810
0.7922 Intermediate Similarity NPC474248
0.7907 Intermediate Similarity NPC323209
0.7901 Intermediate Similarity NPC477427
0.7901 Intermediate Similarity NPC91594
0.7901 Intermediate Similarity NPC477426
0.7901 Intermediate Similarity NPC474826
0.7901 Intermediate Similarity NPC477425
0.7865 Intermediate Similarity NPC302584
0.7849 Intermediate Similarity NPC219285
0.7849 Intermediate Similarity NPC477968
0.7849 Intermediate Similarity NPC477971
0.7849 Intermediate Similarity NPC228251
0.7849 Intermediate Similarity NPC20113
0.7849 Intermediate Similarity NPC477972
0.7849 Intermediate Similarity NPC161527
0.7848 Intermediate Similarity NPC265485
0.7848 Intermediate Similarity NPC220939
0.7841 Intermediate Similarity NPC473058
0.7831 Intermediate Similarity NPC96362
0.7826 Intermediate Similarity NPC98112
0.7826 Intermediate Similarity NPC240372
0.7805 Intermediate Similarity NPC476314
0.7802 Intermediate Similarity NPC13924
0.7802 Intermediate Similarity NPC472441
0.7791 Intermediate Similarity NPC300985
0.7778 Intermediate Similarity NPC253190
0.7778 Intermediate Similarity NPC265588
0.7763 Intermediate Similarity NPC202017
0.7753 Intermediate Similarity NPC159876
0.775 Intermediate Similarity NPC306727
0.775 Intermediate Similarity NPC201048
0.775 Intermediate Similarity NPC476366
0.7742 Intermediate Similarity NPC473154
0.7738 Intermediate Similarity NPC476646
0.7733 Intermediate Similarity NPC96793
0.7733 Intermediate Similarity NPC323424
0.7722 Intermediate Similarity NPC471271
0.7722 Intermediate Similarity NPC471268
0.7717 Intermediate Similarity NPC90583
0.7717 Intermediate Similarity NPC165632
0.7711 Intermediate Similarity NPC209430
0.7711 Intermediate Similarity NPC30986
0.7711 Intermediate Similarity NPC242767
0.7701 Intermediate Similarity NPC198761
0.7701 Intermediate Similarity NPC329692
0.7701 Intermediate Similarity NPC6979
0.7692 Intermediate Similarity NPC471560
0.7692 Intermediate Similarity NPC470255
0.7692 Intermediate Similarity NPC298973
0.7692 Intermediate Similarity NPC104925
0.7684 Intermediate Similarity NPC471363
0.7684 Intermediate Similarity NPC238397
0.7684 Intermediate Similarity NPC471889
0.7684 Intermediate Similarity NPC471482
0.7684 Intermediate Similarity NPC300399
0.7683 Intermediate Similarity NPC470711
0.7683 Intermediate Similarity NPC283619
0.7683 Intermediate Similarity NPC470758
0.7674 Intermediate Similarity NPC102048
0.7674 Intermediate Similarity NPC474047
0.7667 Intermediate Similarity NPC94127
0.7662 Intermediate Similarity NPC68703
0.7662 Intermediate Similarity NPC171225
0.7662 Intermediate Similarity NPC69649
0.766 Intermediate Similarity NPC64348
0.766 Intermediate Similarity NPC324841
0.7654 Intermediate Similarity NPC32832
0.7654 Intermediate Similarity NPC133580
0.7654 Intermediate Similarity NPC291503
0.7647 Intermediate Similarity NPC470049
0.7647 Intermediate Similarity NPC87489
0.7647 Intermediate Similarity NPC202389
0.7647 Intermediate Similarity NPC256112
0.7625 Intermediate Similarity NPC474140
0.7619 Intermediate Similarity NPC281880
0.7619 Intermediate Similarity NPC104120
0.7619 Intermediate Similarity NPC157895
0.7619 Intermediate Similarity NPC295131
0.7619 Intermediate Similarity NPC148685
0.7614 Intermediate Similarity NPC166857
0.7614 Intermediate Similarity NPC476948
0.7609 Intermediate Similarity NPC476894
0.7604 Intermediate Similarity NPC471885
0.7604 Intermediate Similarity NPC7644
0.7604 Intermediate Similarity NPC471888
0.7604 Intermediate Similarity NPC7613
0.7604 Intermediate Similarity NPC475889
0.7604 Intermediate Similarity NPC471887
0.7604 Intermediate Similarity NPC471886
0.7604 Intermediate Similarity NPC134270
0.7604 Intermediate Similarity NPC127933
0.7604 Intermediate Similarity NPC471450
0.76 Intermediate Similarity NPC81615
0.759 Intermediate Similarity NPC11908
0.7586 Intermediate Similarity NPC16350
0.7586 Intermediate Similarity NPC308041
0.7582 Intermediate Similarity NPC166346
0.7564 Intermediate Similarity NPC470040
0.7561 Intermediate Similarity NPC470749
0.7561 Intermediate Similarity NPC244488
0.7561 Intermediate Similarity NPC247325
0.7558 Intermediate Similarity NPC471297
0.7558 Intermediate Similarity NPC470948
0.7558 Intermediate Similarity NPC311070
0.7556 Intermediate Similarity NPC471433
0.7556 Intermediate Similarity NPC471432
0.7553 Intermediate Similarity NPC216260
0.7553 Intermediate Similarity NPC5358
0.7532 Intermediate Similarity NPC327815
0.7531 Intermediate Similarity NPC477138
0.7531 Intermediate Similarity NPC469593
0.7531 Intermediate Similarity NPC469534
0.7531 Intermediate Similarity NPC91858
0.7531 Intermediate Similarity NPC243342
0.7531 Intermediate Similarity NPC469533
0.7529 Intermediate Similarity NPC142163
0.7529 Intermediate Similarity NPC170303
0.7529 Intermediate Similarity NPC159148
0.7529 Intermediate Similarity NPC249423
0.7528 Intermediate Similarity NPC475991
0.7528 Intermediate Similarity NPC471952
0.7526 Intermediate Similarity NPC473207
0.7526 Intermediate Similarity NPC81567
0.7526 Intermediate Similarity NPC201880
0.7526 Intermediate Similarity NPC264867
0.7526 Intermediate Similarity NPC75608
0.7526 Intermediate Similarity NPC222161
0.7526 Intermediate Similarity NPC470321
0.75 Intermediate Similarity NPC473226
0.75 Intermediate Similarity NPC255143
0.75 Intermediate Similarity NPC131813
0.75 Intermediate Similarity NPC225415
0.75 Intermediate Similarity NPC242001
0.75 Intermediate Similarity NPC72817
0.75 Intermediate Similarity NPC167706
0.75 Intermediate Similarity NPC28862
0.75 Intermediate Similarity NPC109546
0.75 Intermediate Similarity NPC143182
0.75 Intermediate Similarity NPC37207
0.75 Intermediate Similarity NPC81306
0.75 Intermediate Similarity NPC47982
0.75 Intermediate Similarity NPC308038
0.75 Intermediate Similarity NPC84694
0.75 Intermediate Similarity NPC100906
0.75 Intermediate Similarity NPC472815
0.75 Intermediate Similarity NPC469697
0.75 Intermediate Similarity NPC305160
0.75 Intermediate Similarity NPC477927
0.7475 Intermediate Similarity NPC470024
0.7474 Intermediate Similarity NPC469942
0.7474 Intermediate Similarity NPC324598
0.7473 Intermediate Similarity NPC186363
0.7473 Intermediate Similarity NPC329842
0.7473 Intermediate Similarity NPC233345
0.7473 Intermediate Similarity NPC473675
0.7473 Intermediate Similarity NPC477122
0.7473 Intermediate Similarity NPC324157
0.7473 Intermediate Similarity NPC179517
0.7473 Intermediate Similarity NPC165904
0.7471 Intermediate Similarity NPC470077
0.7471 Intermediate Similarity NPC471302
0.7471 Intermediate Similarity NPC83702
0.7471 Intermediate Similarity NPC231310
0.747 Intermediate Similarity NPC130136
0.747 Intermediate Similarity NPC214570
0.747 Intermediate Similarity NPC74995
0.7468 Intermediate Similarity NPC473893

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC206062 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
0.7294 Intermediate Similarity NPD7645 Phase 2
0.7237 Intermediate Similarity NPD368 Approved
0.7229 Intermediate Similarity NPD8264 Approved
0.7209 Intermediate Similarity NPD7525 Registered
0.7143 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD6942 Approved
0.7024 Intermediate Similarity NPD7339 Approved
0.701 Intermediate Similarity NPD4225 Approved
0.6966 Remote Similarity NPD6695 Phase 3
0.6905 Remote Similarity NPD6924 Approved
0.6905 Remote Similarity NPD6926 Approved
0.6897 Remote Similarity NPD6929 Approved
0.6848 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6930 Phase 2
0.6818 Remote Similarity NPD7509 Discontinued
0.6818 Remote Similarity NPD6931 Approved
0.6782 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6768 Remote Similarity NPD7640 Approved
0.6768 Remote Similarity NPD7639 Approved
0.6744 Remote Similarity NPD6933 Approved
0.6739 Remote Similarity NPD3618 Phase 1
0.6667 Remote Similarity NPD5776 Phase 2
0.6667 Remote Similarity NPD3667 Approved
0.6667 Remote Similarity NPD7750 Discontinued
0.6667 Remote Similarity NPD342 Phase 1
0.6667 Remote Similarity NPD6925 Approved
0.6667 Remote Similarity NPD7638 Approved
0.6667 Remote Similarity NPD7524 Approved
0.6635 Remote Similarity NPD6686 Approved
0.663 Remote Similarity NPD1694 Approved
0.6629 Remote Similarity NPD7332 Phase 2
0.6629 Remote Similarity NPD7514 Phase 3
0.6627 Remote Similarity NPD6923 Approved
0.6627 Remote Similarity NPD6922 Approved
0.6591 Remote Similarity NPD7145 Approved
0.6556 Remote Similarity NPD6902 Approved
0.6548 Remote Similarity NPD7144 Approved
0.6548 Remote Similarity NPD7143 Approved
0.6538 Remote Similarity NPD6412 Phase 2
0.6526 Remote Similarity NPD5328 Approved
0.6522 Remote Similarity NPD4786 Approved
0.6522 Remote Similarity NPD3666 Approved
0.6522 Remote Similarity NPD3665 Phase 1
0.6522 Remote Similarity NPD3133 Approved
0.6495 Remote Similarity NPD6399 Phase 3
0.6495 Remote Similarity NPD4202 Approved
0.6471 Remote Similarity NPD4243 Approved
0.6471 Remote Similarity NPD7151 Approved
0.6471 Remote Similarity NPD7150 Approved
0.6471 Remote Similarity NPD7152 Approved
0.6452 Remote Similarity NPD6893 Approved
0.6444 Remote Similarity NPD4748 Discontinued
0.6429 Remote Similarity NPD7748 Approved
0.64 Remote Similarity NPD7902 Approved
0.6396 Remote Similarity NPD7328 Approved
0.6396 Remote Similarity NPD7327 Approved
0.6392 Remote Similarity NPD6079 Approved
0.6392 Remote Similarity NPD7087 Discontinued
0.6392 Remote Similarity NPD7515 Phase 2
0.6392 Remote Similarity NPD7637 Suspended
0.6383 Remote Similarity NPD5279 Phase 3
0.6374 Remote Similarity NPD6898 Phase 1
0.6372 Remote Similarity NPD7503 Approved
0.6354 Remote Similarity NPD6051 Approved
0.6339 Remote Similarity NPD7516 Approved
0.6327 Remote Similarity NPD5778 Approved
0.6327 Remote Similarity NPD5779 Approved
0.6322 Remote Similarity NPD4785 Approved
0.6322 Remote Similarity NPD4784 Approved
0.6311 Remote Similarity NPD5211 Phase 2
0.6304 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6292 Remote Similarity NPD6932 Approved
0.6286 Remote Similarity NPD5739 Approved
0.6286 Remote Similarity NPD6675 Approved
0.6286 Remote Similarity NPD7128 Approved
0.6286 Remote Similarity NPD6402 Approved
0.6283 Remote Similarity NPD8377 Approved
0.6283 Remote Similarity NPD8294 Approved
0.625 Remote Similarity NPD1145 Discontinued
0.625 Remote Similarity NPD4190 Phase 3
0.625 Remote Similarity NPD5275 Approved
0.6239 Remote Similarity NPD6882 Approved
0.6238 Remote Similarity NPD4755 Approved
0.6228 Remote Similarity NPD8378 Approved
0.6228 Remote Similarity NPD8335 Approved
0.6228 Remote Similarity NPD8296 Approved
0.6228 Remote Similarity NPD8380 Approved
0.6228 Remote Similarity NPD8033 Approved
0.6228 Remote Similarity NPD8379 Approved
0.6226 Remote Similarity NPD5701 Approved
0.6226 Remote Similarity NPD5697 Approved
0.6224 Remote Similarity NPD6411 Approved
0.6211 Remote Similarity NPD7334 Approved
0.6211 Remote Similarity NPD5330 Approved
0.6211 Remote Similarity NPD6409 Approved
0.6211 Remote Similarity NPD6684 Approved
0.6211 Remote Similarity NPD7146 Approved
0.6211 Remote Similarity NPD4623 Approved
0.6211 Remote Similarity NPD4519 Discontinued
0.6211 Remote Similarity NPD7521 Approved
0.619 Remote Similarity NPD5141 Approved
0.6174 Remote Similarity NPD6370 Approved
0.6168 Remote Similarity NPD7320 Approved
0.6168 Remote Similarity NPD6899 Approved
0.6168 Remote Similarity NPD6011 Approved
0.6168 Remote Similarity NPD6881 Approved
0.6154 Remote Similarity NPD6683 Phase 2
0.6154 Remote Similarity NPD4195 Approved
0.6154 Remote Similarity NPD4219 Approved
0.6154 Remote Similarity NPD7632 Discontinued
0.6139 Remote Similarity NPD5222 Approved
0.6139 Remote Similarity NPD5221 Approved
0.6139 Remote Similarity NPD4697 Phase 3
0.6139 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6122 Remote Similarity NPD3168 Discontinued
0.6121 Remote Similarity NPD6067 Discontinued
0.6117 Remote Similarity NPD4700 Approved
0.6117 Remote Similarity NPD5286 Approved
0.6117 Remote Similarity NPD4696 Approved
0.6117 Remote Similarity NPD5285 Approved
0.6111 Remote Similarity NPD6372 Approved
0.6111 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6014 Approved
0.6111 Remote Similarity NPD6013 Approved
0.6111 Remote Similarity NPD6373 Approved
0.6111 Remote Similarity NPD6012 Approved
0.6105 Remote Similarity NPD1696 Phase 3
0.6105 Remote Similarity NPD7520 Clinical (unspecified phase)
0.61 Remote Similarity NPD7901 Clinical (unspecified phase)
0.61 Remote Similarity NPD7900 Approved
0.6087 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6082 Remote Similarity NPD6903 Approved
0.6082 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6078 Remote Similarity NPD6083 Phase 2
0.6078 Remote Similarity NPD5173 Approved
0.6078 Remote Similarity NPD6084 Phase 2
0.6061 Remote Similarity NPD8034 Phase 2
0.6061 Remote Similarity NPD8035 Phase 2
0.6058 Remote Similarity NPD5344 Discontinued
0.6058 Remote Similarity NPD5223 Approved
0.6058 Remote Similarity NPD4159 Approved
0.6055 Remote Similarity NPD7290 Approved
0.6055 Remote Similarity NPD6883 Approved
0.6055 Remote Similarity NPD7102 Approved
0.6044 Remote Similarity NPD5784 Clinical (unspecified phase)
0.604 Remote Similarity NPD5695 Phase 3
0.602 Remote Similarity NPD6101 Approved
0.602 Remote Similarity NPD4753 Phase 2
0.602 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5290 Discontinued
0.6018 Remote Similarity NPD7115 Discovery
0.6017 Remote Similarity NPD7507 Approved
0.6 Remote Similarity NPD5226 Approved
0.6 Remote Similarity NPD6617 Approved
0.6 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD3668 Phase 3
0.6 Remote Similarity NPD4633 Approved
0.6 Remote Similarity NPD6650 Approved
0.6 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD5225 Approved
0.6 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD6847 Approved
0.6 Remote Similarity NPD5224 Approved
0.5966 Remote Similarity NPD8293 Discontinued
0.5963 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5957 Remote Similarity NPD4221 Approved
0.5957 Remote Similarity NPD4223 Phase 3
0.5955 Remote Similarity NPD1810 Approved
0.5955 Remote Similarity NPD1811 Approved
0.5948 Remote Similarity NPD6016 Approved
0.5948 Remote Similarity NPD6015 Approved
0.5946 Remote Similarity NPD8297 Approved
0.5943 Remote Similarity NPD4754 Approved
0.5943 Remote Similarity NPD5175 Approved
0.5943 Remote Similarity NPD5174 Approved
0.5938 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5918 Remote Similarity NPD5737 Approved
0.5918 Remote Similarity NPD6672 Approved
0.5917 Remote Similarity NPD7736 Approved
0.5914 Remote Similarity NPD4821 Approved
0.5914 Remote Similarity NPD4820 Approved
0.5914 Remote Similarity NPD4695 Discontinued
0.5914 Remote Similarity NPD6928 Phase 2
0.5914 Remote Similarity NPD4822 Approved
0.5914 Remote Similarity NPD4819 Approved
0.5897 Remote Similarity NPD5988 Approved
0.5895 Remote Similarity NPD7154 Phase 3
0.5895 Remote Similarity NPD5362 Discontinued
0.5882 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5877 Remote Similarity NPD6009 Approved
0.5876 Remote Similarity NPD4249 Approved
0.5876 Remote Similarity NPD3574 Clinical (unspecified phase)
0.587 Remote Similarity NPD4268 Approved
0.587 Remote Similarity NPD4271 Approved

Structure

External Identifiers

PubChem CID   11322726
ChEMBL   CHEMBL505192
ZINC  

Physicochemical Properties

Molecular Weight:  252.17
ALogP:  -0.2364
MLogP:  2.78
XLogP:  1.476
# Rotatable Bonds:  5
Polar Surface Area:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  18

Download Data

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Structure MOL file  
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Biological Activities  
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