Natural Product: NPC96055

Natural Product ID:  NPC96055
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H36O3
Standard InCHIKey:  AJPYFXPUFKKLLQ-JMJGNBEHSA-N
Standard InCHI:  InChI=1S/C25H36O3/c1-16(8-10-20-18(3)14-22(26)28-20)7-9-19-17(2)13-21-23-24(4,15-27-21)11-6-12-25(19,23)5/h8,14,19-21,23H,2,6-7,9-13,15H2,1,3-5H3/b16-8+/t19-,20+,21-,23-,24-,25+/m0/s1
Canonical SMILES:  C/C(=CC[C@H]1OC(=O)C=C1C)/CC[C@H]1C(=C)C[C@H]2[C@@H]3[C@]1(C)CCC[C@@]3(C)CO2
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
NPO33075 salvia dominica Species Lamiaceae Eukaryota Aerial parts PMID[19459643]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6478 Individual Protein Tubulin--tyrosine ligase Homo sapiens Kd = 8700 nM 24491635

  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 NPC96055 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
0.9146 High Similarity NPC474013
0.9012 High Similarity NPC471218
0.8861 High Similarity NPC189206
0.8837 High Similarity NPC78973
0.8824 High Similarity NPC93411
0.881 High Similarity NPC131813
0.875 High Similarity NPC184737
0.8659 High Similarity NPC170303
0.8636 High Similarity NPC53555
0.8621 High Similarity NPC280149
0.8621 High Similarity NPC310479
0.8621 High Similarity NPC221111
0.8605 High Similarity NPC106332
0.8537 High Similarity NPC469802
0.8523 High Similarity NPC72845
0.8523 High Similarity NPC472811
0.8523 High Similarity NPC329842
0.8506 High Similarity NPC50488
0.8506 High Similarity NPC474396
0.8488 Intermediate Similarity NPC166857
0.8452 Intermediate Similarity NPC474193
0.8452 Intermediate Similarity NPC12283
0.8452 Intermediate Similarity NPC311070
0.8444 Intermediate Similarity NPC276110
0.8434 Intermediate Similarity NPC25554
0.8434 Intermediate Similarity NPC159148
0.8427 Intermediate Similarity NPC472812
0.8427 Intermediate Similarity NPC205034
0.8427 Intermediate Similarity NPC152778
0.8427 Intermediate Similarity NPC7349
0.8427 Intermediate Similarity NPC162615
0.8409 Intermediate Similarity NPC302280
0.8409 Intermediate Similarity NPC182136
0.8391 Intermediate Similarity NPC473879
0.8372 Intermediate Similarity NPC329692
0.8353 Intermediate Similarity NPC306951
0.8352 Intermediate Similarity NPC16967
0.8333 Intermediate Similarity NPC140277
0.8333 Intermediate Similarity NPC57117
0.8333 Intermediate Similarity NPC256112
0.8333 Intermediate Similarity NPC105490
0.8313 Intermediate Similarity NPC281880
0.8313 Intermediate Similarity NPC268827
0.8276 Intermediate Similarity NPC473891
0.8261 Intermediate Similarity NPC73911
0.8235 Intermediate Similarity NPC476927
0.8235 Intermediate Similarity NPC30502
0.8235 Intermediate Similarity NPC42476
0.8222 Intermediate Similarity NPC139692
0.8211 Intermediate Similarity NPC120009
0.8202 Intermediate Similarity NPC8062
0.8182 Intermediate Similarity NPC226863
0.8172 Intermediate Similarity NPC252295
0.8172 Intermediate Similarity NPC473154
0.8161 Intermediate Similarity NPC471219
0.8161 Intermediate Similarity NPC286153
0.8152 Intermediate Similarity NPC307164
0.8152 Intermediate Similarity NPC194132
0.8152 Intermediate Similarity NPC473153
0.8152 Intermediate Similarity NPC209297
0.8152 Intermediate Similarity NPC475380
0.814 Intermediate Similarity NPC318515
0.814 Intermediate Similarity NPC32223
0.8132 Intermediate Similarity NPC201725
0.8132 Intermediate Similarity NPC470255
0.8132 Intermediate Similarity NPC191521
0.8118 Intermediate Similarity NPC200513
0.8111 Intermediate Similarity NPC49420
0.8095 Intermediate Similarity NPC233332
0.809 Intermediate Similarity NPC73995
0.809 Intermediate Similarity NPC170633
0.809 Intermediate Similarity NPC177141
0.809 Intermediate Similarity NPC288699
0.8085 Intermediate Similarity NPC201406
0.8085 Intermediate Similarity NPC38855
0.8085 Intermediate Similarity NPC470906
0.8068 Intermediate Similarity NPC476600
0.8065 Intermediate Similarity NPC311241
0.8065 Intermediate Similarity NPC110937
0.8065 Intermediate Similarity NPC100912
0.8065 Intermediate Similarity NPC51499
0.8065 Intermediate Similarity NPC475446
0.8046 Intermediate Similarity NPC472442
0.8046 Intermediate Similarity NPC471795
0.8046 Intermediate Similarity NPC30984
0.8046 Intermediate Similarity NPC35933
0.8043 Intermediate Similarity NPC472441
0.8023 Intermediate Similarity NPC193198
0.8023 Intermediate Similarity NPC477124
0.8023 Intermediate Similarity NPC472440
0.8022 Intermediate Similarity NPC475657
0.8 Intermediate Similarity NPC303559
0.8 Intermediate Similarity NPC247701
0.8 Intermediate Similarity NPC152467
0.8 Intermediate Similarity NPC142163
0.8 Intermediate Similarity NPC273199
0.8 Intermediate Similarity NPC268829
0.8 Intermediate Similarity NPC25177
0.8 Intermediate Similarity NPC295110
0.8 Intermediate Similarity NPC222875
0.7979 Intermediate Similarity NPC278673
0.7979 Intermediate Similarity NPC159763
0.7979 Intermediate Similarity NPC325229
0.7979 Intermediate Similarity NPC72647
0.7979 Intermediate Similarity NPC278386
0.7979 Intermediate Similarity NPC107806
0.7979 Intermediate Similarity NPC124512
0.7979 Intermediate Similarity NPC275086
0.7979 Intermediate Similarity NPC474440
0.7978 Intermediate Similarity NPC477128
0.7978 Intermediate Similarity NPC472809
0.7978 Intermediate Similarity NPC472810
0.7978 Intermediate Similarity NPC215831
0.7976 Intermediate Similarity NPC242767
0.7976 Intermediate Similarity NPC44083
0.7976 Intermediate Similarity NPC153987
0.7957 Intermediate Similarity NPC134072
0.7957 Intermediate Similarity NPC260796
0.7957 Intermediate Similarity NPC94905
0.7957 Intermediate Similarity NPC234993
0.7957 Intermediate Similarity NPC242848
0.7957 Intermediate Similarity NPC8954
0.7949 Intermediate Similarity NPC472266
0.7938 Intermediate Similarity NPC189616
0.7935 Intermediate Similarity NPC477129
0.7935 Intermediate Similarity NPC477130
0.7935 Intermediate Similarity NPC161998
0.7935 Intermediate Similarity NPC469697
0.7935 Intermediate Similarity NPC84893
0.7931 Intermediate Similarity NPC30486
0.7931 Intermediate Similarity NPC139566
0.7917 Intermediate Similarity NPC472815
0.7917 Intermediate Similarity NPC476081
0.7912 Intermediate Similarity NPC177641
0.7907 Intermediate Similarity NPC155521
0.7907 Intermediate Similarity NPC178676
0.7907 Intermediate Similarity NPC2524
0.7907 Intermediate Similarity NPC226988
0.7901 Intermediate Similarity NPC16349
0.7901 Intermediate Similarity NPC222244
0.7895 Intermediate Similarity NPC473219
0.7895 Intermediate Similarity NPC476303
0.7895 Intermediate Similarity NPC471413
0.7895 Intermediate Similarity NPC324841
0.7895 Intermediate Similarity NPC470761
0.7889 Intermediate Similarity NPC246028
0.7889 Intermediate Similarity NPC293044
0.7889 Intermediate Similarity NPC473647
0.7889 Intermediate Similarity NPC82876
0.7882 Intermediate Similarity NPC10636
0.7879 Intermediate Similarity NPC38948
0.7872 Intermediate Similarity NPC231751
0.7872 Intermediate Similarity NPC38530
0.7872 Intermediate Similarity NPC474343
0.7872 Intermediate Similarity NPC84335
0.7865 Intermediate Similarity NPC264546
0.7857 Intermediate Similarity NPC119855
0.7857 Intermediate Similarity NPC220217
0.7849 Intermediate Similarity NPC474909
0.7849 Intermediate Similarity NPC476519
0.7849 Intermediate Similarity NPC471362
0.7849 Intermediate Similarity NPC472189
0.7849 Intermediate Similarity NPC471372
0.7849 Intermediate Similarity NPC183012
0.7841 Intermediate Similarity NPC473659
0.7841 Intermediate Similarity NPC189311
0.7841 Intermediate Similarity NPC474694
0.7841 Intermediate Similarity NPC475860
0.7841 Intermediate Similarity NPC65661
0.7841 Intermediate Similarity NPC476602
0.7841 Intermediate Similarity NPC86316
0.7841 Intermediate Similarity NPC106416
0.7835 Intermediate Similarity NPC254202
0.7835 Intermediate Similarity NPC180204
0.7835 Intermediate Similarity NPC189588
0.7835 Intermediate Similarity NPC160583
0.7835 Intermediate Similarity NPC187302
0.7835 Intermediate Similarity NPC476237
0.7835 Intermediate Similarity NPC10232
0.7835 Intermediate Similarity NPC196471
0.7835 Intermediate Similarity NPC97487
0.7835 Intermediate Similarity NPC176883
0.7835 Intermediate Similarity NPC120321
0.7835 Intermediate Similarity NPC112009
0.7835 Intermediate Similarity NPC45897
0.7831 Intermediate Similarity NPC4509
0.7826 Intermediate Similarity NPC38232
0.7821 Intermediate Similarity NPC185587
0.7816 Intermediate Similarity NPC132386
0.7816 Intermediate Similarity NPC472377
0.7816 Intermediate Similarity NPC139206
0.7816 Intermediate Similarity NPC79945
0.7816 Intermediate Similarity NPC22611
0.7812 Intermediate Similarity NPC471412
0.7812 Intermediate Similarity NPC472554
0.7812 Intermediate Similarity NPC11974
0.7802 Intermediate Similarity NPC469595
0.7802 Intermediate Similarity NPC161638
0.7802 Intermediate Similarity NPC212679
0.7802 Intermediate Similarity NPC220454

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC96055 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
0.8118 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7979 Intermediate Similarity NPD4225 Approved
0.7789 Intermediate Similarity NPD7638 Approved
0.7708 Intermediate Similarity NPD7640 Approved
0.7708 Intermediate Similarity NPD7639 Approved
0.764 Intermediate Similarity NPD1694 Approved
0.75 Intermediate Similarity NPD6051 Approved
0.7391 Intermediate Similarity NPD6903 Approved
0.7363 Intermediate Similarity NPD6409 Approved
0.7363 Intermediate Similarity NPD7146 Approved
0.7363 Intermediate Similarity NPD5330 Approved
0.7363 Intermediate Similarity NPD7521 Approved
0.7363 Intermediate Similarity NPD6684 Approved
0.7363 Intermediate Similarity NPD7334 Approved
0.7204 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD7900 Approved
0.7188 Intermediate Similarity NPD7748 Approved
0.7188 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD7632 Discontinued
0.7021 Intermediate Similarity NPD5737 Approved
0.7021 Intermediate Similarity NPD6672 Approved
0.699 Remote Similarity NPD6008 Approved
0.6979 Remote Similarity NPD7515 Phase 2
0.697 Remote Similarity NPD7902 Approved
0.6915 Remote Similarity NPD3573 Approved
0.6909 Remote Similarity NPD7327 Approved
0.6909 Remote Similarity NPD7328 Approved
0.6907 Remote Similarity NPD6399 Phase 3
0.6875 Remote Similarity NPD8033 Approved
0.6857 Remote Similarity NPD6686 Approved
0.6847 Remote Similarity NPD7516 Approved
0.6837 Remote Similarity NPD6001 Approved
0.6832 Remote Similarity NPD6648 Approved
0.6818 Remote Similarity NPD7115 Discovery
0.6809 Remote Similarity NPD3618 Phase 1
0.6804 Remote Similarity NPD5693 Phase 1
0.6786 Remote Similarity NPD8294 Approved
0.6786 Remote Similarity NPD8377 Approved
0.6778 Remote Similarity NPD7645 Phase 2
0.6771 Remote Similarity NPD5328 Approved
0.6765 Remote Similarity NPD5344 Discontinued
0.6762 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6726 Remote Similarity NPD8379 Approved
0.6726 Remote Similarity NPD8378 Approved
0.6726 Remote Similarity NPD8296 Approved
0.6726 Remote Similarity NPD8380 Approved
0.6726 Remote Similarity NPD8335 Approved
0.6707 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6705 Remote Similarity NPD7339 Approved
0.6705 Remote Similarity NPD8039 Approved
0.6705 Remote Similarity NPD6942 Approved
0.6703 Remote Similarity NPD7525 Registered
0.6698 Remote Similarity NPD7320 Approved
0.6667 Remote Similarity NPD7128 Approved
0.6667 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD6675 Approved
0.6667 Remote Similarity NPD6402 Approved
0.6636 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6633 Remote Similarity NPD6079 Approved
0.6633 Remote Similarity NPD7637 Suspended
0.6629 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6598 Remote Similarity NPD6673 Approved
0.6598 Remote Similarity NPD6080 Approved
0.6598 Remote Similarity NPD6904 Approved
0.6596 Remote Similarity NPD4786 Approved
0.6591 Remote Similarity NPD6926 Approved
0.6591 Remote Similarity NPD6924 Approved
0.6574 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6559 Remote Similarity NPD5209 Approved
0.6559 Remote Similarity NPD3667 Approved
0.6542 Remote Similarity NPD6899 Approved
0.6542 Remote Similarity NPD6881 Approved
0.6531 Remote Similarity NPD5207 Approved
0.6526 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6517 Remote Similarity NPD8264 Approved
0.6496 Remote Similarity NPD7507 Approved
0.6495 Remote Similarity NPD5208 Approved
0.6489 Remote Similarity NPD6695 Phase 3
0.6481 Remote Similarity NPD6373 Approved
0.6481 Remote Similarity NPD6372 Approved
0.6471 Remote Similarity NPD6083 Phase 2
0.6471 Remote Similarity NPD6084 Phase 2
0.6465 Remote Similarity NPD8034 Phase 2
0.6465 Remote Similarity NPD8035 Phase 2
0.6458 Remote Similarity NPD6098 Approved
0.6449 Remote Similarity NPD5697 Approved
0.6449 Remote Similarity NPD5701 Approved
0.6444 Remote Similarity NPD6933 Approved
0.6436 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7102 Approved
0.6422 Remote Similarity NPD6883 Approved
0.6422 Remote Similarity NPD7290 Approved
0.6421 Remote Similarity NPD3665 Phase 1
0.6421 Remote Similarity NPD3666 Approved
0.6421 Remote Similarity NPD3668 Phase 3
0.6421 Remote Similarity NPD3133 Approved
0.6421 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6413 Remote Similarity NPD6929 Approved
0.64 Remote Similarity NPD4202 Approved
0.6389 Remote Similarity NPD6011 Approved
0.6364 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7150 Approved
0.6364 Remote Similarity NPD6650 Approved
0.6364 Remote Similarity NPD6649 Approved
0.6364 Remote Similarity NPD6869 Approved
0.6364 Remote Similarity NPD6847 Approved
0.6364 Remote Similarity NPD6617 Approved
0.6364 Remote Similarity NPD7151 Approved
0.6364 Remote Similarity NPD8130 Phase 1
0.6364 Remote Similarity NPD5785 Approved
0.6364 Remote Similarity NPD7152 Approved
0.6354 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6344 Remote Similarity NPD6930 Phase 2
0.6344 Remote Similarity NPD7509 Discontinued
0.6344 Remote Similarity NPD6931 Approved
0.6333 Remote Similarity NPD7319 Approved
0.633 Remote Similarity NPD6012 Approved
0.633 Remote Similarity NPD6014 Approved
0.633 Remote Similarity NPD6013 Approved
0.6322 Remote Similarity NPD6923 Approved
0.6322 Remote Similarity NPD6922 Approved
0.6306 Remote Similarity NPD8297 Approved
0.6306 Remote Similarity NPD6882 Approved
0.6304 Remote Similarity NPD7322 Clinical (unspecified phase)
0.63 Remote Similarity NPD6411 Approved
0.63 Remote Similarity NPD6050 Approved
0.6293 Remote Similarity NPD7503 Approved
0.6275 Remote Similarity NPD5695 Phase 3
0.6263 Remote Similarity NPD1695 Approved
0.625 Remote Similarity NPD5696 Approved
0.625 Remote Similarity NPD7143 Approved
0.625 Remote Similarity NPD7144 Approved
0.6238 Remote Similarity NPD5779 Approved
0.6238 Remote Similarity NPD5778 Approved
0.6237 Remote Similarity NPD4195 Approved
0.6224 Remote Similarity NPD7750 Discontinued
0.6224 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7524 Approved
0.6214 Remote Similarity NPD4697 Phase 3
0.6214 Remote Similarity NPD5221 Approved
0.6214 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6214 Remote Similarity NPD5222 Approved
0.62 Remote Similarity NPD46 Approved
0.62 Remote Similarity NPD7838 Discovery
0.62 Remote Similarity NPD6698 Approved
0.62 Remote Similarity NPD5692 Phase 3
0.6196 Remote Similarity NPD6925 Approved
0.6196 Remote Similarity NPD5776 Phase 2
0.617 Remote Similarity NPD4695 Discontinued
0.617 Remote Similarity NPD7332 Phase 2
0.617 Remote Similarity NPD7514 Phase 3
0.6168 Remote Similarity NPD6052 Approved
0.6161 Remote Similarity NPD6053 Discontinued
0.6154 Remote Similarity NPD5173 Approved
0.6154 Remote Similarity NPD4755 Approved
0.6146 Remote Similarity NPD5362 Discontinued
0.614 Remote Similarity NPD6868 Approved
0.6139 Remote Similarity NPD5694 Approved
0.6129 Remote Similarity NPD7145 Approved
0.6122 Remote Similarity NPD4623 Approved
0.6122 Remote Similarity NPD4519 Discontinued
0.6122 Remote Similarity NPD5279 Phase 3
0.6105 Remote Similarity NPD6902 Approved
0.61 Remote Similarity NPD7285 Clinical (unspecified phase)
0.61 Remote Similarity NPD5764 Clinical (unspecified phase)
0.61 Remote Similarity NPD6101 Approved
0.6095 Remote Similarity NPD5290 Discontinued
0.6075 Remote Similarity NPD5211 Phase 2
0.6058 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6044 Remote Similarity NPD4785 Approved
0.6044 Remote Similarity NPD4784 Approved
0.6042 Remote Similarity NPD4223 Phase 3
0.6042 Remote Similarity NPD4221 Approved
0.6038 Remote Similarity NPD5285 Approved
0.6038 Remote Similarity NPD4696 Approved
0.6038 Remote Similarity NPD5286 Approved
0.6038 Remote Similarity NPD4700 Approved
0.6034 Remote Similarity NPD6335 Approved
0.6022 Remote Similarity NPD6932 Approved
0.602 Remote Similarity NPD1733 Clinical (unspecified phase)
0.602 Remote Similarity NPD5329 Approved
0.602 Remote Similarity NPD6893 Approved
0.6017 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6 Remote Similarity NPD7492 Approved
0.6 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6 Remote Similarity NPD6274 Approved
0.6 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6 Remote Similarity NPD4243 Approved
0.5983 Remote Similarity NPD7101 Approved
0.5983 Remote Similarity NPD7100 Approved
0.5981 Remote Similarity NPD4159 Approved
0.5981 Remote Similarity NPD5223 Approved
0.598 Remote Similarity NPD7087 Discontinued
0.5979 Remote Similarity NPD5331 Approved
0.5979 Remote Similarity NPD7154 Phase 3
0.5979 Remote Similarity NPD5332 Approved
0.5965 Remote Similarity NPD4632 Approved

Structure

External Identifiers

PubChem CID   44157601
ChEMBL   CHEMBL496050
ZINC  

Physicochemical Properties

Molecular Weight:  384.27
ALogP:  2.6546
MLogP:  3.88
XLogP:  5.387
# Rotatable Bonds:  9
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  28

Download Data

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