Natural Product: NPC245060

Natural Product ID:  NPC245060
Common Name:   Isoespintanol
IUPAC Name:   2,5-dimethoxy-3-methyl-6-propan-2-ylphenol
Synonyms:   Isoespintanol
Molecular Formula:   C12H18O3
Standard InCHIKey:  UTHUIRDJKTWFJW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H18O3/c1-7(2)10-9(14-4)6-8(3)12(15-5)11(10)13/h6-7,13H,1-5H3
Canonical SMILES:  COc1c(C)cc(c(c1O)C(C)C)OC
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
NPO33511 oxandra cf. xylopioides Species Annonaceae Eukaryota PMID[17402783]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 43 % 10882356
NPT113 Cell Line RAW264.7 Mus musculus Activity = 72 % DrugMatrix in vitro pharmacology data

  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 NPC245060 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
0.95 High Similarity NPC135414
0.935 High Similarity NPC112596
0.9339 High Similarity NPC246967
0.9286 High Similarity NPC45715
0.9286 High Similarity NPC12275
0.9286 High Similarity NPC474356
0.9219 High Similarity NPC103967
0.9213 High Similarity NPC6451
0.92 High Similarity NPC266691
0.9187 High Similarity NPC183446
0.918 High Similarity NPC474864
0.9147 High Similarity NPC261873
0.9147 High Similarity NPC283009
0.9134 High Similarity NPC232275
0.9127 High Similarity NPC190144
0.912 High Similarity NPC236760
0.9098 High Similarity NPC285289
0.9062 High Similarity NPC218884
0.9055 High Similarity NPC311680
0.9055 High Similarity NPC51840
0.9055 High Similarity NPC299221
0.9055 High Similarity NPC234488
0.9055 High Similarity NPC192687
0.9055 High Similarity NPC220935
0.9055 High Similarity NPC224157
0.9008 High Similarity NPC90615
0.9008 High Similarity NPC73535
0.9008 High Similarity NPC272157
0.9008 High Similarity NPC25111
0.9008 High Similarity NPC201145
0.9008 High Similarity NPC6262
0.9 High Similarity NPC255147
0.9 High Similarity NPC281521
0.9 High Similarity NPC201357
0.8984 High Similarity NPC82503
0.8976 High Similarity NPC58164
0.8976 High Similarity NPC158477
0.8976 High Similarity NPC10225
0.8968 High Similarity NPC216836
0.8952 High Similarity NPC121115
0.8931 High Similarity NPC114155
0.8931 High Similarity NPC300846
0.8931 High Similarity NPC476639
0.8898 High Similarity NPC154866
0.8898 High Similarity NPC19694
0.8889 High Similarity NPC76451
0.8872 High Similarity NPC165026
0.8872 High Similarity NPC73505
0.8872 High Similarity NPC295719
0.8872 High Similarity NPC34431
0.8855 High Similarity NPC111655
0.8855 High Similarity NPC252095
0.8852 High Similarity NPC20674
0.8846 High Similarity NPC37196
0.8846 High Similarity NPC105554
0.8846 High Similarity NPC94236
0.8846 High Similarity NPC269528
0.8828 High Similarity NPC45824
0.8819 High Similarity NPC159968
0.8819 High Similarity NPC127587
0.8819 High Similarity NPC266555
0.8819 High Similarity NPC236791
0.8819 High Similarity NPC324112
0.8819 High Similarity NPC82679
0.8819 High Similarity NPC246620
0.8819 High Similarity NPC74817
0.8819 High Similarity NPC124452
0.8819 High Similarity NPC282000
0.8819 High Similarity NPC169474
0.8819 High Similarity NPC293054
0.8815 High Similarity NPC477616
0.881 High Similarity NPC60885
0.881 High Similarity NPC234400
0.88 High Similarity NPC220598
0.88 High Similarity NPC165375
0.88 High Similarity NPC95168
0.8797 High Similarity NPC292882
0.8797 High Similarity NPC127218
0.8797 High Similarity NPC245207
0.8797 High Similarity NPC29868
0.8797 High Similarity NPC30951
0.8797 High Similarity NPC319647
0.8797 High Similarity NPC6369
0.8797 High Similarity NPC79622
0.8797 High Similarity NPC25966
0.8797 High Similarity NPC212942
0.879 High Similarity NPC49341
0.8779 High Similarity NPC469659
0.8779 High Similarity NPC56764
0.8779 High Similarity NPC276026
0.8779 High Similarity NPC555
0.8779 High Similarity NPC289258
0.8779 High Similarity NPC7515
0.8779 High Similarity NPC209199
0.8779 High Similarity NPC206737
0.8779 High Similarity NPC188378
0.877 High Similarity NPC474612
0.8769 High Similarity NPC161203
0.876 High Similarity NPC193067
0.876 High Similarity NPC214860
0.876 High Similarity NPC126836
0.875 High Similarity NPC63179
0.875 High Similarity NPC28765
0.8741 High Similarity NPC175838
0.874 High Similarity NPC78974
0.874 High Similarity NPC28730
0.874 High Similarity NPC214406
0.874 High Similarity NPC223953
0.874 High Similarity NPC18924
0.874 High Similarity NPC44748
0.874 High Similarity NPC103823
0.874 High Similarity NPC223136
0.8731 High Similarity NPC284464
0.8731 High Similarity NPC254759
0.8731 High Similarity NPC160283
0.8731 High Similarity NPC259519
0.873 High Similarity NPC5796
0.873 High Similarity NPC206487
0.8722 High Similarity NPC276490
0.872 High Similarity NPC270326
0.872 High Similarity NPC41562
0.8712 High Similarity NPC214853
0.8712 High Similarity NPC240279
0.8712 High Similarity NPC313081
0.8712 High Similarity NPC327382
0.8712 High Similarity NPC134968
0.8712 High Similarity NPC55239
0.8712 High Similarity NPC180602
0.8699 High Similarity NPC308217
0.8692 High Similarity NPC474017
0.8689 High Similarity NPC52464
0.8689 High Similarity NPC304208
0.8689 High Similarity NPC259638
0.8672 High Similarity NPC252131
0.8672 High Similarity NPC50368
0.8667 High Similarity NPC311530
0.8667 High Similarity NPC247291
0.8667 High Similarity NPC471389
0.8661 High Similarity NPC82483
0.8661 High Similarity NPC299584
0.8661 High Similarity NPC105925
0.8661 High Similarity NPC472093
0.8661 High Similarity NPC17943
0.8661 High Similarity NPC265483
0.8661 High Similarity NPC251855
0.8661 High Similarity NPC116907
0.8661 High Similarity NPC221077
0.8661 High Similarity NPC298757
0.8661 High Similarity NPC57490
0.8661 High Similarity NPC117214
0.8661 High Similarity NPC233410
0.8661 High Similarity NPC208950
0.8661 High Similarity NPC203133
0.8661 High Similarity NPC193544
0.8661 High Similarity NPC475169
0.8657 High Similarity NPC230124
0.8657 High Similarity NPC6300
0.8657 High Similarity NPC184613
0.8657 High Similarity NPC19869
0.8657 High Similarity NPC114171
0.8651 High Similarity NPC197757
0.8651 High Similarity NPC228922
0.8647 High Similarity NPC248727
0.8647 High Similarity NPC143139
0.8647 High Similarity NPC205442
0.8647 High Similarity NPC202846
0.8647 High Similarity NPC270456
0.8647 High Similarity NPC173660
0.8647 High Similarity NPC197166
0.8647 High Similarity NPC133025
0.8647 High Similarity NPC472336
0.8647 High Similarity NPC265433
0.8647 High Similarity NPC476698
0.8647 High Similarity NPC472334
0.8647 High Similarity NPC162659
0.864 High Similarity NPC75713
0.8636 High Similarity NPC106215
0.8636 High Similarity NPC125649
0.8636 High Similarity NPC160697
0.8626 High Similarity NPC175067
0.8626 High Similarity NPC204215
0.8626 High Similarity NPC127624
0.8626 High Similarity NPC14224
0.8626 High Similarity NPC161958
0.8615 High Similarity NPC229231
0.8603 High Similarity NPC107161
0.8603 High Similarity NPC470917
0.8603 High Similarity NPC469564
0.8603 High Similarity NPC323126
0.8594 High Similarity NPC476006
0.8593 High Similarity NPC308768
0.8593 High Similarity NPC12668
0.8582 High Similarity NPC326797
0.8582 High Similarity NPC151656
0.8582 High Similarity NPC176051
0.8582 High Similarity NPC3072
0.8582 High Similarity NPC103976
0.8582 High Similarity NPC22902
0.8582 High Similarity NPC156948
0.8582 High Similarity NPC107551

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC245060 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
0.8538 High Similarity NPD3027 Phase 3
0.8385 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.8359 Intermediate Similarity NPD4749 Approved
0.8321 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8209 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8209 Intermediate Similarity NPD1613 Approved
0.8197 Intermediate Similarity NPD228 Approved
0.8168 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.806 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.8033 Intermediate Similarity NPD4750 Phase 3
0.7852 Intermediate Similarity NPD4625 Phase 3
0.7786 Intermediate Similarity NPD1610 Phase 2
0.7744 Intermediate Similarity NPD6696 Suspended
0.7704 Intermediate Similarity NPD3018 Phase 2
0.7656 Intermediate Similarity NPD6671 Approved
0.7647 Intermediate Similarity NPD4908 Phase 1
0.7638 Intermediate Similarity NPD5283 Phase 1
0.7574 Intermediate Similarity NPD2861 Phase 2
0.7568 Intermediate Similarity NPD1653 Approved
0.7554 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7554 Intermediate Similarity NPD3620 Phase 2
0.755 Intermediate Similarity NPD2801 Approved
0.7537 Intermediate Similarity NPD2982 Phase 2
0.7537 Intermediate Similarity NPD2983 Phase 2
0.7536 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7535 Intermediate Similarity NPD6100 Approved
0.7535 Intermediate Similarity NPD6099 Approved
0.7481 Intermediate Similarity NPD1548 Phase 1
0.7468 Intermediate Similarity NPD6234 Discontinued
0.7463 Intermediate Similarity NPD2981 Phase 2
0.7459 Intermediate Similarity NPD940 Approved
0.7459 Intermediate Similarity NPD846 Approved
0.7417 Intermediate Similarity NPD288 Approved
0.7394 Intermediate Similarity NPD6111 Discontinued
0.7388 Intermediate Similarity NPD3705 Approved
0.7377 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1934 Approved
0.7368 Intermediate Similarity NPD37 Approved
0.7364 Intermediate Similarity NPD1398 Phase 1
0.7333 Intermediate Similarity NPD844 Approved
0.7329 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD7340 Approved
0.7323 Intermediate Similarity NPD3022 Approved
0.7323 Intermediate Similarity NPD3021 Approved
0.7302 Intermediate Similarity NPD290 Approved
0.7279 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD6674 Discontinued
0.7259 Intermediate Similarity NPD1091 Approved
0.7259 Intermediate Similarity NPD422 Phase 1
0.725 Intermediate Similarity NPD9296 Approved
0.7239 Intermediate Similarity NPD4626 Approved
0.7226 Intermediate Similarity NPD4966 Approved
0.7226 Intermediate Similarity NPD4965 Approved
0.7226 Intermediate Similarity NPD4967 Phase 2
0.7215 Intermediate Similarity NPD6232 Discontinued
0.7208 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD7473 Discontinued
0.7183 Intermediate Similarity NPD1558 Phase 1
0.7181 Intermediate Similarity NPD1511 Approved
0.7164 Intermediate Similarity NPD1357 Approved
0.7162 Intermediate Similarity NPD2219 Phase 1
0.7154 Intermediate Similarity NPD7635 Approved
0.7153 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5177 Phase 3
0.7143 Intermediate Similarity NPD7228 Approved
0.7133 Intermediate Similarity NPD230 Phase 1
0.7123 Intermediate Similarity NPD3540 Phase 1
0.7115 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD3882 Suspended
0.7113 Intermediate Similarity NPD2674 Phase 3
0.7111 Intermediate Similarity NPD1778 Approved
0.7109 Intermediate Similarity NPD2684 Approved
0.7099 Intermediate Similarity NPD5844 Phase 1
0.7087 Intermediate Similarity NPD968 Approved
0.7086 Intermediate Similarity NPD1512 Approved
0.7083 Intermediate Similarity NPD1607 Approved
0.708 Intermediate Similarity NPD2232 Approved
0.708 Intermediate Similarity NPD2233 Approved
0.708 Intermediate Similarity NPD2230 Approved
0.7075 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2238 Phase 2
0.7063 Intermediate Similarity NPD4060 Phase 1
0.7059 Intermediate Similarity NPD3496 Discontinued
0.7055 Intermediate Similarity NPD3539 Phase 1
0.7047 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD3145 Approved
0.7042 Intermediate Similarity NPD3144 Approved
0.7027 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD600 Approved
0.7021 Intermediate Similarity NPD596 Approved
0.702 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6166 Phase 2
0.7 Intermediate Similarity NPD7124 Phase 2
0.6992 Remote Similarity NPD7157 Approved
0.6987 Remote Similarity NPD1465 Phase 2
0.6974 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6968 Remote Similarity NPD5089 Approved
0.6968 Remote Similarity NPD5090 Approved
0.6966 Remote Similarity NPD4097 Suspended
0.6962 Remote Similarity NPD7975 Clinical (unspecified phase)
0.696 Remote Similarity NPD1242 Phase 1
0.695 Remote Similarity NPD9494 Approved
0.695 Remote Similarity NPD2237 Approved
0.6948 Remote Similarity NPD4005 Discontinued
0.6944 Remote Similarity NPD1240 Approved
0.6937 Remote Similarity NPD7199 Phase 2
0.6912 Remote Similarity NPD5691 Approved
0.6908 Remote Similarity NPD2532 Approved
0.6908 Remote Similarity NPD2533 Approved
0.6908 Remote Similarity NPD2534 Approved
0.6897 Remote Similarity NPD447 Suspended
0.6894 Remote Similarity NPD7843 Approved
0.6892 Remote Similarity NPD5763 Approved
0.6892 Remote Similarity NPD1375 Discontinued
0.6892 Remote Similarity NPD5762 Approved
0.6892 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6885 Remote Similarity NPD845 Approved
0.6884 Remote Similarity NPD1611 Approved
0.6875 Remote Similarity NPD840 Approved
0.6875 Remote Similarity NPD839 Approved
0.6875 Remote Similarity NPD5494 Approved
0.6867 Remote Similarity NPD3892 Phase 2
0.6857 Remote Similarity NPD8651 Approved
0.6852 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6848 Remote Similarity NPD7074 Phase 3
0.6842 Remote Similarity NPD4357 Discontinued
0.6835 Remote Similarity NPD3817 Phase 2
0.6835 Remote Similarity NPD1608 Approved
0.6833 Remote Similarity NPD9295 Approved
0.6829 Remote Similarity NPD3818 Discontinued
0.6826 Remote Similarity NPD7549 Discontinued
0.6824 Remote Similarity NPD2935 Discontinued
0.6806 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6806 Remote Similarity NPD1699 Clinical (unspecified phase)
0.68 Remote Similarity NPD1652 Phase 2
0.6795 Remote Similarity NPD4678 Approved
0.6795 Remote Similarity NPD4675 Approved
0.6788 Remote Similarity NPD7054 Approved
0.6772 Remote Similarity NPD291 Approved
0.6767 Remote Similarity NPD1138 Approved
0.6765 Remote Similarity NPD5536 Phase 2
0.6757 Remote Similarity NPD1510 Phase 2
0.6753 Remote Similarity NPD5261 Clinical (unspecified phase)
0.675 Remote Similarity NPD4055 Discovery
0.675 Remote Similarity NPD9094 Approved
0.6747 Remote Similarity NPD7472 Approved
0.6746 Remote Similarity NPD3020 Approved
0.6741 Remote Similarity NPD709 Approved
0.6738 Remote Similarity NPD2922 Phase 1
0.6738 Remote Similarity NPD1283 Approved
0.6735 Remote Similarity NPD6653 Approved
0.6732 Remote Similarity NPD1774 Approved
0.6726 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6713 Remote Similarity NPD1712 Approved
0.6712 Remote Similarity NPD943 Approved
0.6711 Remote Similarity NPD1551 Phase 2
0.6711 Remote Similarity NPD2161 Phase 2
0.6711 Remote Similarity NPD2677 Approved
0.6694 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6692 Remote Similarity NPD1139 Approved
0.6692 Remote Similarity NPD1137 Approved
0.669 Remote Similarity NPD5110 Phase 2
0.669 Remote Similarity NPD5111 Phase 2
0.669 Remote Similarity NPD2797 Approved
0.669 Remote Similarity NPD5109 Approved
0.669 Remote Similarity NPD7985 Registered
0.6689 Remote Similarity NPD3060 Approved
0.6688 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6688 Remote Similarity NPD4380 Phase 2
0.6688 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6688 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6688 Remote Similarity NPD1424 Approved
0.6667 Remote Similarity NPD7266 Discontinued
0.6667 Remote Similarity NPD7240 Approved
0.6667 Remote Similarity NPD1651 Approved
0.6667 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5735 Approved
0.6667 Remote Similarity NPD4585 Approved
0.6667 Remote Similarity NPD3657 Discovery
0.6667 Remote Similarity NPD5124 Phase 1
0.6647 Remote Similarity NPD8053 Approved
0.6647 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6647 Remote Similarity NPD8054 Approved
0.6645 Remote Similarity NPD4110 Phase 3
0.6645 Remote Similarity NPD6090 Discontinued
0.6645 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6644 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6644 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6644 Remote Similarity NPD651 Clinical (unspecified phase)
0.6643 Remote Similarity NPD4624 Approved
0.6642 Remote Similarity NPD7644 Approved
0.664 Remote Similarity NPD1809 Phase 2
0.6625 Remote Similarity NPD2563 Approved
0.6625 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6625 Remote Similarity NPD2560 Approved
0.6625 Remote Similarity NPD5402 Approved
0.6624 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6624 Remote Similarity NPD7261 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44423029
ChEMBL   CHEMBL227764
ZINC  

Physicochemical Properties

Molecular Weight:  210.13
ALogP:  0.651
MLogP:  2.45
XLogP:  2.246
# Rotatable Bonds:  9
Polar Surface Area:  38.69
# H-Bond Aceptor:  0
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  15

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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