Natural Product: NPC192962

Natural Product ID:  NPC192962
Common Name:   Guaiol
IUPAC Name:   2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Synonyms:  
Molecular Formula:   C15H26O
Standard InCHIKey:  TWVJWDMOZJXUID-SDDRHHMPSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
Canonical SMILES:  C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(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
NPO29622 Siphonostegiae herba NA NA NA TCMSP*
NPO12028 Acori tataninowii rhizoma NA NA NA TCMSP*
NPO8455 Magnolia officinalis rehd et wils Species Magnoliaceae Eukaryota TCMSP*
NPO18129 Notopterygii rhizoma et radix NA NA NA TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO29538 Curcumae radix NA NA NA TCMSP*
NPO17399 Kadsurae coccineae radix et caulis NA NA NA TCMSP*
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TCMSP*
NPO29589 Linderae radix NA NA NA TCMSP*
NPO13103 Radix angelicae biseratae Species Lymnaeidae Eukaryota TCMSP*
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO12265 Aquilaria agallochum Species Thymelaeaceae Eukaryota TM-MC*
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota TM-MC*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO3083 Ferula assafoetida Species Apiaceae Eukaryota TM-MC*
NPO3780 Ferula fukanensis Species Apiaceae Eukaryota TM-MC*
NPO3412 Ferula sinkiangensis Species Apiaceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO15826 Cortex magnoliae officinalis NA NA NA TCMID*
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli IZ = 16 mm 17385913
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 15 mm 17385913
NPT2909 Organism Shigella flexneri Shigella flexneri IZ = 17 mm 17385913
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 17 mm 17385913
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi IZ = 24 mm 17385913

  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 NPC192962 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
0.8889 High Similarity NPC278550
0.8393 Intermediate Similarity NPC475830
0.8364 Intermediate Similarity NPC274396
0.8246 Intermediate Similarity NPC469321
0.7931 Intermediate Similarity NPC5698
0.7869 Intermediate Similarity NPC469326
0.7869 Intermediate Similarity NPC205618
0.7869 Intermediate Similarity NPC261782
0.7797 Intermediate Similarity NPC323153
0.7742 Intermediate Similarity NPC230107
0.7719 Intermediate Similarity NPC179024
0.7667 Intermediate Similarity NPC63111
0.7667 Intermediate Similarity NPC274704
0.7667 Intermediate Similarity NPC210346
0.7636 Intermediate Similarity NPC306195
0.7636 Intermediate Similarity NPC157781
0.7636 Intermediate Similarity NPC179169
0.7636 Intermediate Similarity NPC181255
0.7636 Intermediate Similarity NPC35519
0.7619 Intermediate Similarity NPC136813
0.7619 Intermediate Similarity NPC472255
0.7619 Intermediate Similarity NPC472253
0.7593 Intermediate Similarity NPC329773
0.7544 Intermediate Similarity NPC218525
0.7541 Intermediate Similarity NPC211291
0.7541 Intermediate Similarity NPC133368
0.7541 Intermediate Similarity NPC279200
0.75 Intermediate Similarity NPC252809
0.75 Intermediate Similarity NPC135648
0.746 Intermediate Similarity NPC272125
0.7458 Intermediate Similarity NPC10017
0.7455 Intermediate Similarity NPC214584
0.7455 Intermediate Similarity NPC26906
0.7385 Intermediate Similarity NPC144647
0.7344 Intermediate Similarity NPC476626
0.7333 Intermediate Similarity NPC99480
0.7333 Intermediate Similarity NPC184049
0.7333 Intermediate Similarity NPC310228
0.7333 Intermediate Similarity NPC52431
0.7273 Intermediate Similarity NPC280256
0.7273 Intermediate Similarity NPC470041
0.7273 Intermediate Similarity NPC471781
0.7258 Intermediate Similarity NPC474480
0.7231 Intermediate Similarity NPC167527
0.7097 Intermediate Similarity NPC194208
0.7097 Intermediate Similarity NPC79576
0.7097 Intermediate Similarity NPC282694
0.7077 Intermediate Similarity NPC477791
0.7031 Intermediate Similarity NPC238352
0.7031 Intermediate Similarity NPC19569
0.7031 Intermediate Similarity NPC477009
0.7018 Intermediate Similarity NPC177112
0.7018 Intermediate Similarity NPC71506
0.6984 Remote Similarity NPC174956
0.6964 Remote Similarity NPC131623
0.6957 Remote Similarity NPC7382
0.6935 Remote Similarity NPC66020
0.6923 Remote Similarity NPC162309
0.6912 Remote Similarity NPC471660
0.6912 Remote Similarity NPC41886
0.6909 Remote Similarity NPC100445
0.6875 Remote Similarity NPC300593
0.6875 Remote Similarity NPC309300
0.6866 Remote Similarity NPC474900
0.6857 Remote Similarity NPC89374
0.6852 Remote Similarity NPC87439
0.6833 Remote Similarity NPC264779
0.6833 Remote Similarity NPC39068
0.6825 Remote Similarity NPC225342
0.6825 Remote Similarity NPC15152
0.6812 Remote Similarity NPC300940
0.6812 Remote Similarity NPC469320
0.6792 Remote Similarity NPC15162
0.6786 Remote Similarity NPC127997
0.6786 Remote Similarity NPC95969
0.6769 Remote Similarity NPC471200
0.6765 Remote Similarity NPC254845
0.6765 Remote Similarity NPC475728
0.6761 Remote Similarity NPC476317
0.6761 Remote Similarity NPC182848
0.6761 Remote Similarity NPC126969
0.6761 Remote Similarity NPC215481
0.6735 Remote Similarity NPC328441
0.6731 Remote Similarity NPC188596
0.6724 Remote Similarity NPC68014
0.6719 Remote Similarity NPC81615
0.6716 Remote Similarity NPC224532
0.6714 Remote Similarity NPC471659
0.6667 Remote Similarity NPC267027
0.6667 Remote Similarity NPC472014
0.6667 Remote Similarity NPC471454
0.6667 Remote Similarity NPC471662
0.6667 Remote Similarity NPC240506
0.6667 Remote Similarity NPC469737
0.6667 Remote Similarity NPC31037
0.6667 Remote Similarity NPC29328
0.6667 Remote Similarity NPC279434
0.6667 Remote Similarity NPC469328
0.662 Remote Similarity NPC23231
0.662 Remote Similarity NPC60818
0.662 Remote Similarity NPC77501
0.6615 Remote Similarity NPC219940
0.6615 Remote Similarity NPC287744
0.6615 Remote Similarity NPC225415
0.6615 Remote Similarity NPC140233
0.6613 Remote Similarity NPC474769
0.6613 Remote Similarity NPC189290
0.6575 Remote Similarity NPC476627
0.6575 Remote Similarity NPC469324
0.6545 Remote Similarity NPC24824
0.6545 Remote Similarity NPC165651
0.6545 Remote Similarity NPC210560
0.6528 Remote Similarity NPC124289
0.6528 Remote Similarity NPC473437
0.6528 Remote Similarity NPC115719
0.6528 Remote Similarity NPC471658
0.6528 Remote Similarity NPC142759
0.6528 Remote Similarity NPC141346
0.6528 Remote Similarity NPC25908
0.6515 Remote Similarity NPC474304
0.6515 Remote Similarity NPC61503
0.6515 Remote Similarity NPC61473
0.6515 Remote Similarity NPC474329
0.6508 Remote Similarity NPC122239
0.6508 Remote Similarity NPC475931
0.65 Remote Similarity NPC286752
0.6486 Remote Similarity NPC472013
0.6486 Remote Similarity NPC476624
0.6479 Remote Similarity NPC329090
0.6479 Remote Similarity NPC27395
0.6479 Remote Similarity NPC309178
0.6479 Remote Similarity NPC472966
0.6471 Remote Similarity NPC94192
0.6471 Remote Similarity NPC160209
0.6462 Remote Similarity NPC474155
0.6462 Remote Similarity NPC473508
0.6462 Remote Similarity NPC473759
0.6441 Remote Similarity NPC40417
0.6441 Remote Similarity NPC294358
0.6429 Remote Similarity NPC106309
0.6429 Remote Similarity NPC144627
0.6429 Remote Similarity NPC477792
0.6418 Remote Similarity NPC202017
0.6418 Remote Similarity NPC197089
0.6406 Remote Similarity NPC162109
0.6406 Remote Similarity NPC99487
0.6406 Remote Similarity NPC40206
0.6406 Remote Similarity NPC471081
0.6393 Remote Similarity NPC67508
0.6393 Remote Similarity NPC130209
0.6393 Remote Similarity NPC148163
0.6393 Remote Similarity NPC148216
0.6393 Remote Similarity NPC223604
0.6393 Remote Similarity NPC84824
0.6389 Remote Similarity NPC113639
0.6389 Remote Similarity NPC319090
0.6389 Remote Similarity NPC265921
0.6389 Remote Similarity NPC215215
0.6389 Remote Similarity NPC85831
0.6389 Remote Similarity NPC328104
0.6377 Remote Similarity NPC217570
0.6377 Remote Similarity NPC476431
0.6377 Remote Similarity NPC90115
0.6364 Remote Similarity NPC290367
0.6364 Remote Similarity NPC110241
0.6349 Remote Similarity NPC155025
0.6338 Remote Similarity NPC474140
0.6338 Remote Similarity NPC14352
0.6338 Remote Similarity NPC476709
0.6338 Remote Similarity NPC474743
0.6338 Remote Similarity NPC201373
0.6338 Remote Similarity NPC234527
0.6324 Remote Similarity NPC278895
0.6308 Remote Similarity NPC41160
0.6308 Remote Similarity NPC68679
0.6308 Remote Similarity NPC475251
0.6308 Remote Similarity NPC147524
0.6308 Remote Similarity NPC207007
0.6308 Remote Similarity NPC321867
0.6301 Remote Similarity NPC315261
0.6301 Remote Similarity NPC152017
0.6301 Remote Similarity NPC310643
0.6296 Remote Similarity NPC473912
0.629 Remote Similarity NPC24443
0.629 Remote Similarity NPC20603
0.6269 Remote Similarity NPC187619
0.6269 Remote Similarity NPC308844
0.6269 Remote Similarity NPC300442
0.6267 Remote Similarity NPC204270
0.6267 Remote Similarity NPC181195
0.6267 Remote Similarity NPC84185
0.6267 Remote Similarity NPC301769
0.6267 Remote Similarity NPC32758
0.6267 Remote Similarity NPC471890
0.6267 Remote Similarity NPC66677
0.6267 Remote Similarity NPC261125
0.625 Remote Similarity NPC469534
0.625 Remote Similarity NPC102463
0.625 Remote Similarity NPC77550
0.625 Remote Similarity NPC206875

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC192962 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
0.6667 Remote Similarity NPD4243 Approved
0.6515 Remote Similarity NPD7341 Phase 2
0.6479 Remote Similarity NPD4785 Approved
0.6479 Remote Similarity NPD6926 Approved
0.6479 Remote Similarity NPD4784 Approved
0.6479 Remote Similarity NPD6924 Approved
0.6393 Remote Similarity NPD342 Phase 1
0.6389 Remote Similarity NPD5275 Approved
0.6389 Remote Similarity NPD4190 Phase 3
0.6308 Remote Similarity NPD368 Approved
0.6301 Remote Similarity NPD6933 Approved
0.625 Remote Similarity NPD388 Approved
0.625 Remote Similarity NPD386 Approved
0.6184 Remote Similarity NPD7509 Discontinued
0.6164 Remote Similarity NPD6942 Approved
0.6164 Remote Similarity NPD7339 Approved
0.6143 Remote Similarity NPD6923 Approved
0.6143 Remote Similarity NPD6922 Approved
0.6081 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6056 Remote Similarity NPD7143 Approved
0.6056 Remote Similarity NPD7144 Approved
0.6053 Remote Similarity NPD4195 Approved
0.5974 Remote Similarity NPD6931 Approved
0.5974 Remote Similarity NPD7525 Registered
0.5974 Remote Similarity NPD4748 Discontinued
0.5974 Remote Similarity NPD6930 Phase 2
0.5972 Remote Similarity NPD7150 Approved
0.5972 Remote Similarity NPD7152 Approved
0.5972 Remote Similarity NPD7151 Approved
0.5942 Remote Similarity NPD7331 Phase 2
0.5921 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5921 Remote Similarity NPD3617 Approved
0.5897 Remote Similarity NPD4692 Approved
0.5897 Remote Similarity NPD4139 Approved
0.5862 Remote Similarity NPD384 Approved
0.5862 Remote Similarity NPD385 Approved
0.5844 Remote Similarity NPD6929 Approved
0.5823 Remote Similarity NPD4223 Phase 3
0.5823 Remote Similarity NPD4221 Approved
0.5823 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5789 Remote Similarity NPD6932 Approved
0.5769 Remote Similarity NPD7332 Phase 2
0.575 Remote Similarity NPD6695 Phase 3
0.5696 Remote Similarity NPD6898 Phase 1
0.5694 Remote Similarity NPD1082 Approved
0.5679 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5679 Remote Similarity NPD4197 Approved
0.5672 Remote Similarity NPD1145 Discontinued
0.5641 Remote Similarity NPD6683 Phase 2
0.5625 Remote Similarity NPD3667 Approved
0.5614 Remote Similarity NPD367 Approved
0.561 Remote Similarity NPD5329 Approved
0.561 Remote Similarity NPD6893 Approved

Structure

External Identifiers

PubChem CID   227829
ChEMBL   CHEMBL226915
ZINC  

Physicochemical Properties

Molecular Weight:  222.20
ALogP:  1.3215
MLogP:  3
XLogP:  4.027
# Rotatable Bonds:  6
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  16

Download Data

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