Natural Product: NPC10017

Natural Product ID:  NPC10017
Common Name:   Guai-2-En-10Alpha-Methanol
IUPAC Name:   [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol
Synonyms:  
Molecular Formula:   C15H26O
Standard InCHIKey:  HHMZGTLMFPVSNL-YTFOTSKYSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
Canonical SMILES:  CC[C@H]1CCC[C@@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)CO
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
NPO32882 ulva fasciata delile Species Ulvaceae Eukaryota PMID[20163893]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1726 Organism Vibrio harveyi Vibrio harveyi IZ = 12.9 mm DrugMatrix in vitro pharmacology data
NPT1726 Organism Vibrio harveyi Vibrio harveyi MIC = 50 ug/ml DrugMatrix in vitro pharmacology data
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus IZ = 12.68 mm DrugMatrix in vitro pharmacology data
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus IZ = 12.9 mm DrugMatrix in vitro pharmacology data
NPT1726 Organism Vibrio harveyi Vibrio harveyi IZ = 11.65 mm DrugMatrix in vitro pharmacology data
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus IZ = 13.2 mm DrugMatrix in vitro pharmacology data
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus MIC = 35 ug/ml 21954912
NPT5711 Organism Vibrio vulnificus Vibrio vulnificus IZ = 12 mm 14613312
NPT5711 Organism Vibrio vulnificus Vibrio vulnificus IZ = 11.7 mm 14613312
NPT5711 Organism Vibrio vulnificus Vibrio vulnificus IZ = 12.4 mm 14613312
NPT1726 Organism Vibrio harveyi Vibrio harveyi IZ = 10.58 mm 10.6019/CHEMBL1201861
NPT5711 Organism Vibrio vulnificus Vibrio vulnificus MIC = 40 ug/ml 9599261

  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 NPC10017 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
0.8983 High Similarity NPC133368
0.8983 High Similarity NPC211291
0.8596 High Similarity NPC274396
0.8065 Intermediate Similarity NPC279200
0.8 Intermediate Similarity NPC475830
0.7969 Intermediate Similarity NPC162309
0.7969 Intermediate Similarity NPC272125
0.7937 Intermediate Similarity NPC309300
0.7937 Intermediate Similarity NPC469723
0.7846 Intermediate Similarity NPC472253
0.7846 Intermediate Similarity NPC472255
0.7846 Intermediate Similarity NPC136813
0.7846 Intermediate Similarity NPC477791
0.7812 Intermediate Similarity NPC477009
0.7812 Intermediate Similarity NPC19569
0.7812 Intermediate Similarity NPC238352
0.7742 Intermediate Similarity NPC323153
0.7727 Intermediate Similarity NPC167527
0.7692 Intermediate Similarity NPC149680
0.7656 Intermediate Similarity NPC225415
0.7656 Intermediate Similarity NPC110241
0.7647 Intermediate Similarity NPC471662
0.7627 Intermediate Similarity NPC286752
0.7619 Intermediate Similarity NPC274704
0.7619 Intermediate Similarity NPC225342
0.7581 Intermediate Similarity NPC5698
0.7576 Intermediate Similarity NPC197805
0.7541 Intermediate Similarity NPC278550
0.7538 Intermediate Similarity NPC61503
0.75 Intermediate Similarity NPC473759
0.75 Intermediate Similarity NPC470041
0.75 Intermediate Similarity NPC474155
0.7465 Intermediate Similarity NPC471658
0.7463 Intermediate Similarity NPC160209
0.7463 Intermediate Similarity NPC471238
0.746 Intermediate Similarity NPC135648
0.7458 Intermediate Similarity NPC192962
0.7455 Intermediate Similarity NPC24824
0.7455 Intermediate Similarity NPC210560
0.7455 Intermediate Similarity NPC165651
0.7455 Intermediate Similarity NPC87439
0.7429 Intermediate Similarity NPC471659
0.7424 Intermediate Similarity NPC286669
0.7424 Intermediate Similarity NPC222366
0.7424 Intermediate Similarity NPC476039
0.7407 Intermediate Similarity NPC252978
0.7385 Intermediate Similarity NPC290367
0.7385 Intermediate Similarity NPC107540
0.7385 Intermediate Similarity NPC300593
0.7368 Intermediate Similarity NPC62755
0.7353 Intermediate Similarity NPC471560
0.7353 Intermediate Similarity NPC217570
0.7353 Intermediate Similarity NPC90115
0.7344 Intermediate Similarity NPC210346
0.7313 Intermediate Similarity NPC68703
0.7313 Intermediate Similarity NPC171225
0.7313 Intermediate Similarity NPC69649
0.7286 Intermediate Similarity NPC474743
0.7273 Intermediate Similarity NPC163678
0.7246 Intermediate Similarity NPC145498
0.7213 Intermediate Similarity NPC130209
0.7213 Intermediate Similarity NPC148163
0.7213 Intermediate Similarity NPC298299
0.7213 Intermediate Similarity NPC148216
0.7206 Intermediate Similarity NPC208999
0.7206 Intermediate Similarity NPC216460
0.7206 Intermediate Similarity NPC96484
0.7206 Intermediate Similarity NPC32055
0.7188 Intermediate Similarity NPC66020
0.7188 Intermediate Similarity NPC471081
0.7188 Intermediate Similarity NPC252809
0.7164 Intermediate Similarity NPC267027
0.7143 Intermediate Similarity NPC471660
0.7143 Intermediate Similarity NPC242001
0.7143 Intermediate Similarity NPC471268
0.7143 Intermediate Similarity NPC471272
0.7143 Intermediate Similarity NPC471271
0.7143 Intermediate Similarity NPC76976
0.7143 Intermediate Similarity NPC477792
0.7143 Intermediate Similarity NPC41886
0.7123 Intermediate Similarity NPC471454
0.7123 Intermediate Similarity NPC31037
0.7101 Intermediate Similarity NPC474248
0.7097 Intermediate Similarity NPC39068
0.7083 Intermediate Similarity NPC60818
0.7083 Intermediate Similarity NPC23231
0.7083 Intermediate Similarity NPC471468
0.7077 Intermediate Similarity NPC147524
0.7077 Intermediate Similarity NPC475251
0.7059 Intermediate Similarity NPC114651
0.7042 Intermediate Similarity NPC68443
0.7042 Intermediate Similarity NPC182717
0.7042 Intermediate Similarity NPC14352
0.7042 Intermediate Similarity NPC474140
0.7042 Intermediate Similarity NPC471799
0.7042 Intermediate Similarity NPC234527
0.7031 Intermediate Similarity NPC99480
0.7031 Intermediate Similarity NPC122239
0.7031 Intermediate Similarity NPC469321
0.7031 Intermediate Similarity NPC184049
0.7027 Intermediate Similarity NPC11908
0.7015 Intermediate Similarity NPC471200
0.7015 Intermediate Similarity NPC187619
0.7 Intermediate Similarity NPC34834
0.7 Intermediate Similarity NPC92801
0.7 Intermediate Similarity NPC35519
0.7 Intermediate Similarity NPC49422
0.7 Intermediate Similarity NPC9161
0.7 Intermediate Similarity NPC181255
0.7 Intermediate Similarity NPC306195
0.7 Intermediate Similarity NPC157781
0.7 Intermediate Similarity NPC471781
0.7 Intermediate Similarity NPC179169
0.6986 Remote Similarity NPC134330
0.6986 Remote Similarity NPC113733
0.6986 Remote Similarity NPC126969
0.6986 Remote Similarity NPC129165
0.6986 Remote Similarity NPC310643
0.6986 Remote Similarity NPC470362
0.697 Remote Similarity NPC474480
0.697 Remote Similarity NPC473508
0.6957 Remote Similarity NPC470040
0.6949 Remote Similarity NPC329773
0.6944 Remote Similarity NPC477138
0.6944 Remote Similarity NPC243342
0.6944 Remote Similarity NPC309178
0.6944 Remote Similarity NPC27395
0.6944 Remote Similarity NPC329090
0.6944 Remote Similarity NPC91858
0.6944 Remote Similarity NPC471797
0.6935 Remote Similarity NPC218525
0.6923 Remote Similarity NPC240506
0.6923 Remote Similarity NPC47840
0.6923 Remote Similarity NPC99487
0.6923 Remote Similarity NPC234264
0.6912 Remote Similarity NPC279434
0.6912 Remote Similarity NPC476406
0.6912 Remote Similarity NPC202017
0.6901 Remote Similarity NPC167706
0.6901 Remote Similarity NPC110799
0.6901 Remote Similarity NPC164022
0.6892 Remote Similarity NPC472805
0.6892 Remote Similarity NPC90979
0.6875 Remote Similarity NPC155025
0.6866 Remote Similarity NPC140233
0.6866 Remote Similarity NPC219940
0.6866 Remote Similarity NPC287744
0.6866 Remote Similarity NPC96793
0.6866 Remote Similarity NPC323424
0.6857 Remote Similarity NPC473893
0.6857 Remote Similarity NPC167272
0.6857 Remote Similarity NPC269877
0.6849 Remote Similarity NPC313185
0.6849 Remote Similarity NPC291503
0.6849 Remote Similarity NPC136188
0.6849 Remote Similarity NPC471723
0.6849 Remote Similarity NPC288035
0.6849 Remote Similarity NPC28657
0.6849 Remote Similarity NPC319090
0.6849 Remote Similarity NPC22105
0.6849 Remote Similarity NPC141071
0.6849 Remote Similarity NPC285893
0.6849 Remote Similarity NPC162742
0.6849 Remote Similarity NPC257347
0.6849 Remote Similarity NPC230301
0.6849 Remote Similarity NPC113639
0.6849 Remote Similarity NPC304309
0.6849 Remote Similarity NPC134847
0.6849 Remote Similarity NPC328104
0.6842 Remote Similarity NPC471656
0.6833 Remote Similarity NPC26906
0.6833 Remote Similarity NPC214584
0.6825 Remote Similarity NPC179024
0.6825 Remote Similarity NPC48891
0.6818 Remote Similarity NPC63111
0.6812 Remote Similarity NPC476650
0.6806 Remote Similarity NPC130665
0.6806 Remote Similarity NPC329763
0.68 Remote Similarity NPC318136
0.68 Remote Similarity NPC76931
0.68 Remote Similarity NPC18603
0.68 Remote Similarity NPC148977
0.68 Remote Similarity NPC307965
0.68 Remote Similarity NPC312328
0.6786 Remote Similarity NPC15162
0.6786 Remote Similarity NPC269862
0.6769 Remote Similarity NPC475931
0.6769 Remote Similarity NPC309825
0.6765 Remote Similarity NPC261782
0.6765 Remote Similarity NPC300442
0.6765 Remote Similarity NPC308844
0.6765 Remote Similarity NPC27243
0.6765 Remote Similarity NPC469326
0.6765 Remote Similarity NPC476737
0.6765 Remote Similarity NPC474329
0.6765 Remote Similarity NPC474304
0.6765 Remote Similarity NPC205618
0.6761 Remote Similarity NPC254845
0.6761 Remote Similarity NPC475728
0.6761 Remote Similarity NPC280256

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC10017 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
0.7213 Intermediate Similarity NPD342 Phase 1
0.7 Intermediate Similarity NPD7144 Approved
0.7 Intermediate Similarity NPD7143 Approved
0.6944 Remote Similarity NPD6926 Approved
0.6944 Remote Similarity NPD6924 Approved
0.6901 Remote Similarity NPD7150 Approved
0.6901 Remote Similarity NPD7151 Approved
0.6901 Remote Similarity NPD7152 Approved
0.6857 Remote Similarity NPD6922 Approved
0.6857 Remote Similarity NPD6923 Approved
0.6849 Remote Similarity NPD7339 Approved
0.6849 Remote Similarity NPD6942 Approved
0.6757 Remote Similarity NPD6933 Approved
0.6757 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6623 Remote Similarity NPD7509 Discontinued
0.6579 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6567 Remote Similarity NPD368 Approved
0.6562 Remote Similarity NPD4219 Approved
0.6494 Remote Similarity NPD6929 Approved
0.6486 Remote Similarity NPD4785 Approved
0.6486 Remote Similarity NPD4784 Approved
0.6447 Remote Similarity NPD6932 Approved
0.6438 Remote Similarity NPD4243 Approved
0.641 Remote Similarity NPD6931 Approved
0.641 Remote Similarity NPD7525 Registered
0.641 Remote Similarity NPD7332 Phase 2
0.641 Remote Similarity NPD6930 Phase 2
0.64 Remote Similarity NPD8264 Approved
0.6364 Remote Similarity NPD7145 Approved
0.6364 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6282 Remote Similarity NPD7645 Phase 2
0.625 Remote Similarity NPD3667 Approved
0.6234 Remote Similarity NPD6925 Approved
0.6234 Remote Similarity NPD5776 Phase 2
0.6203 Remote Similarity NPD7514 Phase 3
0.6184 Remote Similarity NPD4190 Phase 3
0.6184 Remote Similarity NPD5275 Approved
0.6173 Remote Similarity NPD6695 Phase 3
0.6136 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6125 Remote Similarity NPD6898 Phase 1
0.6125 Remote Similarity NPD6902 Approved
0.6098 Remote Similarity NPD3133 Approved
0.6098 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4786 Approved
0.6098 Remote Similarity NPD3666 Approved
0.6098 Remote Similarity NPD3665 Phase 1
0.6076 Remote Similarity NPD4195 Approved
0.6076 Remote Similarity NPD6683 Phase 2
0.6024 Remote Similarity NPD6893 Approved
0.6 Remote Similarity NPD4821 Approved
0.6 Remote Similarity NPD5368 Approved
0.6 Remote Similarity NPD4819 Approved
0.6 Remote Similarity NPD4822 Approved
0.6 Remote Similarity NPD4820 Approved
0.5976 Remote Similarity NPD5362 Discontinued
0.5952 Remote Similarity NPD3618 Phase 1
0.5952 Remote Similarity NPD5279 Phase 3
0.5949 Remote Similarity NPD4268 Approved
0.5949 Remote Similarity NPD4271 Approved
0.5946 Remote Similarity NPD1082 Approved
0.5926 Remote Similarity NPD857 Phase 3
0.5926 Remote Similarity NPD5369 Approved
0.5902 Remote Similarity NPD385 Approved
0.5902 Remote Similarity NPD384 Approved
0.5897 Remote Similarity NPD1346 Approved
0.5882 Remote Similarity NPD7750 Discontinued
0.5882 Remote Similarity NPD7524 Approved
0.5882 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4270 Approved
0.5854 Remote Similarity NPD6435 Approved
0.5854 Remote Similarity NPD4269 Approved
0.5802 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5802 Remote Similarity NPD4748 Discontinued
0.5795 Remote Similarity NPD6079 Approved
0.5783 Remote Similarity NPD5331 Approved
0.5783 Remote Similarity NPD7154 Phase 3
0.5783 Remote Similarity NPD5332 Approved
0.5765 Remote Similarity NPD4519 Discontinued
0.5765 Remote Similarity NPD4623 Approved
0.5747 Remote Similarity NPD4753 Phase 2
0.5747 Remote Similarity NPD5328 Approved
0.5738 Remote Similarity NPD4265 Approved
0.5733 Remote Similarity NPD791 Approved
0.5733 Remote Similarity NPD15 Approved
0.5732 Remote Similarity NPD4790 Discontinued
0.5714 Remote Similarity NPD4732 Discontinued
0.5682 Remote Similarity NPD5785 Approved
0.5682 Remote Similarity NPD7136 Phase 2
0.5667 Remote Similarity NPD5282 Discontinued
0.5663 Remote Similarity NPD4221 Approved
0.5663 Remote Similarity NPD4223 Phase 3
0.5647 Remote Similarity NPD1696 Phase 3
0.5647 Remote Similarity NPD5363 Approved
0.5634 Remote Similarity NPD834 Approved
0.5634 Remote Similarity NPD835 Approved
0.5618 Remote Similarity NPD7087 Discontinued
0.5618 Remote Similarity NPD6411 Approved
0.561 Remote Similarity NPD4695 Discontinued
0.561 Remote Similarity NPD4252 Approved
0.5606 Remote Similarity NPD3172 Approved
0.5604 Remote Similarity NPD5210 Approved
0.5604 Remote Similarity NPD4629 Approved

Structure

External Identifiers

PubChem CID   46703006
ChEMBL   CHEMBL1164833
ZINC  

Physicochemical Properties

Molecular Weight:  222.20
ALogP:  -0.2533
MLogP:  3
XLogP:  5.216
# 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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Biological Activities  
Similar NPs/Drugs