Natural Product: NPC469321

Natural Product ID:  NPC469321
Common Name:   (1S)-1-Methyl-4-Methylidene-7-Propan-2-Yl-2,3,3A,5,6,8A-Hexahydroazulen-1-Ol
IUPAC Name:   (1S)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
Synonyms:  
Molecular Formula:   C15H24O
Standard InCHIKey:  BUPJOLXWQXEJSQ-NRXISQOPSA-N
Standard InCHI:  InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13?,14?,15-/m0/s1
Canonical SMILES:  C=C1CCC(=CC2C1CC[C@]2(C)O)C(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
NPO30648 Alisma orientale Species Alismataceae Eukaryota Rhizomes PMID[10560729]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Inhibition = 27 % 18687006
NPT32 Organism Mus musculus Mus musculus IC50 = 23000 nM 18183025
NPT32 Organism Mus musculus Mus musculus Inhibition = 97.4 % 18183025
NPT32 Organism Mus musculus Mus musculus Inhibition = 57.5 % 18183025
NPT32 Organism Mus musculus Mus musculus Inhibition = 17.6 % 18183025
NPT32 Organism Mus musculus Mus musculus Inhibition = 3.4 % 22194678

  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 NPC469321 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
0.9286 High Similarity NPC278550
0.9167 High Similarity NPC205618
0.9167 High Similarity NPC261782
0.9167 High Similarity NPC469326
0.8814 High Similarity NPC252809
0.8667 High Similarity NPC63111
0.8594 High Similarity NPC144647
0.8525 High Similarity NPC474480
0.8462 Intermediate Similarity NPC471781
0.8333 Intermediate Similarity NPC5698
0.8246 Intermediate Similarity NPC192962
0.8209 Intermediate Similarity NPC469320
0.8197 Intermediate Similarity NPC323153
0.8154 Intermediate Similarity NPC224532
0.8136 Intermediate Similarity NPC274396
0.8065 Intermediate Similarity NPC274704
0.806 Intermediate Similarity NPC41886
0.8033 Intermediate Similarity NPC99480
0.8033 Intermediate Similarity NPC52431
0.8033 Intermediate Similarity NPC310228
0.8033 Intermediate Similarity NPC184049
0.8 Intermediate Similarity NPC136813
0.7969 Intermediate Similarity NPC238352
0.7969 Intermediate Similarity NPC477009
0.7941 Intermediate Similarity NPC300940
0.7937 Intermediate Similarity NPC279200
0.7903 Intermediate Similarity NPC135648
0.7869 Intermediate Similarity NPC475830
0.7794 Intermediate Similarity NPC471660
0.7778 Intermediate Similarity NPC210346
0.7759 Intermediate Similarity NPC35519
0.7759 Intermediate Similarity NPC181255
0.7759 Intermediate Similarity NPC306195
0.7759 Intermediate Similarity NPC179169
0.7759 Intermediate Similarity NPC157781
0.7727 Intermediate Similarity NPC472253
0.7727 Intermediate Similarity NPC472255
0.7719 Intermediate Similarity NPC329773
0.7714 Intermediate Similarity NPC77501
0.7667 Intermediate Similarity NPC218525
0.7639 Intermediate Similarity NPC469324
0.7612 Intermediate Similarity NPC167527
0.7606 Intermediate Similarity NPC126969
0.7586 Intermediate Similarity NPC26906
0.7586 Intermediate Similarity NPC214584
0.7576 Intermediate Similarity NPC272125
0.7571 Intermediate Similarity NPC471659
0.7536 Intermediate Similarity NPC469737
0.75 Intermediate Similarity NPC15152
0.7458 Intermediate Similarity NPC71506
0.7458 Intermediate Similarity NPC177112
0.7432 Intermediate Similarity NPC30675
0.7391 Intermediate Similarity NPC470041
0.7385 Intermediate Similarity NPC211291
0.7385 Intermediate Similarity NPC133368
0.7361 Intermediate Similarity NPC471658
0.7324 Intermediate Similarity NPC309178
0.7313 Intermediate Similarity NPC469328
0.7297 Intermediate Similarity NPC84185
0.7297 Intermediate Similarity NPC66677
0.7297 Intermediate Similarity NPC471890
0.7273 Intermediate Similarity NPC309300
0.7246 Intermediate Similarity NPC474900
0.7222 Intermediate Similarity NPC85831
0.7222 Intermediate Similarity NPC215215
0.7222 Intermediate Similarity NPC251435
0.7222 Intermediate Similarity NPC265921
0.7206 Intermediate Similarity NPC477791
0.72 Intermediate Similarity NPC164218
0.7183 Intermediate Similarity NPC14352
0.7183 Intermediate Similarity NPC234527
0.7164 Intermediate Similarity NPC187619
0.7143 Intermediate Similarity NPC475728
0.7123 Intermediate Similarity NPC215481
0.7123 Intermediate Similarity NPC310643
0.7123 Intermediate Similarity NPC476317
0.7091 Intermediate Similarity NPC473912
0.7083 Intermediate Similarity NPC27395
0.7083 Intermediate Similarity NPC329090
0.7077 Intermediate Similarity NPC162109
0.7059 Intermediate Similarity NPC162309
0.7059 Intermediate Similarity NPC230107
0.7042 Intermediate Similarity NPC471662
0.7031 Intermediate Similarity NPC10017
0.7015 Intermediate Similarity NPC140233
0.7015 Intermediate Similarity NPC287744
0.7013 Intermediate Similarity NPC133844
0.7 Intermediate Similarity NPC269877
0.7 Intermediate Similarity NPC167272
0.6986 Remote Similarity NPC113639
0.6986 Remote Similarity NPC328104
0.6986 Remote Similarity NPC313185
0.6986 Remote Similarity NPC319090
0.6974 Remote Similarity NPC471656
0.697 Remote Similarity NPC282694
0.697 Remote Similarity NPC194208
0.697 Remote Similarity NPC79576
0.6933 Remote Similarity NPC477522
0.6933 Remote Similarity NPC470944
0.6923 Remote Similarity NPC122239
0.6923 Remote Similarity NPC471340
0.6912 Remote Similarity NPC19569
0.6909 Remote Similarity NPC188596
0.6901 Remote Similarity NPC9161
0.6901 Remote Similarity NPC49422
0.6892 Remote Similarity NPC152017
0.6892 Remote Similarity NPC96319
0.6892 Remote Similarity NPC315261
0.6885 Remote Similarity NPC68014
0.6883 Remote Similarity NPC471661
0.6866 Remote Similarity NPC174956
0.6866 Remote Similarity NPC473508
0.6857 Remote Similarity NPC160209
0.6835 Remote Similarity NPC90446
0.6818 Remote Similarity NPC66020
0.6818 Remote Similarity NPC240506
0.6818 Remote Similarity NPC99487
0.6812 Remote Similarity NPC267027
0.6812 Remote Similarity NPC197089
0.6806 Remote Similarity NPC106309
0.68 Remote Similarity NPC276769
0.68 Remote Similarity NPC155986
0.68 Remote Similarity NPC471454
0.68 Remote Similarity NPC318495
0.68 Remote Similarity NPC198968
0.6795 Remote Similarity NPC472465
0.678 Remote Similarity NPC100445
0.6769 Remote Similarity NPC155025
0.6765 Remote Similarity NPC219940
0.6765 Remote Similarity NPC300593
0.6765 Remote Similarity NPC290367
0.6761 Remote Similarity NPC217570
0.6761 Remote Similarity NPC22301
0.6761 Remote Similarity NPC90115
0.6757 Remote Similarity NPC304309
0.6757 Remote Similarity NPC288035
0.6757 Remote Similarity NPC28657
0.6757 Remote Similarity NPC23231
0.6757 Remote Similarity NPC136188
0.6757 Remote Similarity NPC134847
0.6757 Remote Similarity NPC60818
0.6757 Remote Similarity NPC22105
0.6757 Remote Similarity NPC285893
0.6757 Remote Similarity NPC162742
0.6757 Remote Similarity NPC230301
0.6753 Remote Similarity NPC26117
0.675 Remote Similarity NPC146850
0.675 Remote Similarity NPC287015
0.6724 Remote Similarity NPC210560
0.6724 Remote Similarity NPC87439
0.6724 Remote Similarity NPC24824
0.6724 Remote Similarity NPC165651
0.6719 Remote Similarity NPC39068
0.6719 Remote Similarity NPC179024
0.6716 Remote Similarity NPC225342
0.6712 Remote Similarity NPC474140
0.6711 Remote Similarity NPC477514
0.6667 Remote Similarity NPC133873
0.6667 Remote Similarity NPC25908
0.6667 Remote Similarity NPC141346
0.6667 Remote Similarity NPC124289
0.6667 Remote Similarity NPC59994
0.6667 Remote Similarity NPC142759
0.6667 Remote Similarity NPC240604
0.6667 Remote Similarity NPC321381
0.6667 Remote Similarity NPC254845
0.6667 Remote Similarity NPC15162
0.6667 Remote Similarity NPC471200
0.6667 Remote Similarity NPC115719
0.6667 Remote Similarity NPC321016
0.6667 Remote Similarity NPC107059
0.6667 Remote Similarity NPC475931
0.6667 Remote Similarity NPC300324
0.6667 Remote Similarity NPC473437
0.6667 Remote Similarity NPC78677
0.6667 Remote Similarity NPC113733
0.6625 Remote Similarity NPC116613
0.6623 Remote Similarity NPC1319
0.6623 Remote Similarity NPC261125
0.6623 Remote Similarity NPC181195
0.6623 Remote Similarity NPC328714
0.6622 Remote Similarity NPC206875
0.6622 Remote Similarity NPC7382
0.6618 Remote Similarity NPC474155
0.6618 Remote Similarity NPC81615
0.6618 Remote Similarity NPC473759
0.6613 Remote Similarity NPC294358
0.6613 Remote Similarity NPC40417
0.6582 Remote Similarity NPC193347
0.6582 Remote Similarity NPC470614
0.6582 Remote Similarity NPC201852
0.6582 Remote Similarity NPC1272
0.6579 Remote Similarity NPC476439
0.6579 Remote Similarity NPC34019
0.6575 Remote Similarity NPC477792
0.6571 Remote Similarity NPC311736
0.6571 Remote Similarity NPC279434
0.6571 Remote Similarity NPC326310
0.6571 Remote Similarity NPC202017
0.6567 Remote Similarity NPC234264

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469321 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
0.7571 Intermediate Similarity NPD4785 Approved
0.7571 Intermediate Similarity NPD4784 Approved
0.7536 Intermediate Similarity NPD4243 Approved
0.7222 Intermediate Similarity NPD4190 Phase 3
0.7222 Intermediate Similarity NPD5275 Approved
0.7083 Intermediate Similarity NPD6926 Approved
0.7083 Intermediate Similarity NPD6924 Approved
0.7 Intermediate Similarity NPD6922 Approved
0.7 Intermediate Similarity NPD6923 Approved
0.6901 Remote Similarity NPD7144 Approved
0.6901 Remote Similarity NPD7143 Approved
0.6892 Remote Similarity NPD6933 Approved
0.6892 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4195 Approved
0.6806 Remote Similarity NPD7151 Approved
0.6806 Remote Similarity NPD7150 Approved
0.6806 Remote Similarity NPD7152 Approved
0.6757 Remote Similarity NPD7339 Approved
0.6757 Remote Similarity NPD6942 Approved
0.6582 Remote Similarity NPD4221 Approved
0.6582 Remote Similarity NPD4223 Phase 3
0.6579 Remote Similarity NPD6932 Approved
0.6538 Remote Similarity NPD4822 Approved
0.6538 Remote Similarity NPD6931 Approved
0.6538 Remote Similarity NPD4821 Approved
0.6538 Remote Similarity NPD6930 Phase 2
0.6538 Remote Similarity NPD4819 Approved
0.6538 Remote Similarity NPD4820 Approved
0.65 Remote Similarity NPD5331 Approved
0.65 Remote Similarity NPD5332 Approved
0.65 Remote Similarity NPD5362 Discontinued
0.6471 Remote Similarity NPD368 Approved
0.6456 Remote Similarity NPD4790 Discontinued
0.6456 Remote Similarity NPD5369 Approved
0.642 Remote Similarity NPD4197 Approved
0.641 Remote Similarity NPD6683 Phase 2
0.641 Remote Similarity NPD6929 Approved
0.6386 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5776 Phase 2
0.6364 Remote Similarity NPD6925 Approved
0.6341 Remote Similarity NPD5329 Approved
0.6329 Remote Similarity NPD7525 Registered
0.6329 Remote Similarity NPD7514 Phase 3
0.6329 Remote Similarity NPD4748 Discontinued
0.6329 Remote Similarity NPD7509 Discontinued
0.631 Remote Similarity NPD4518 Approved
0.6308 Remote Similarity NPD342 Phase 1
0.6296 Remote Similarity NPD6695 Phase 3
0.6282 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6282 Remote Similarity NPD4271 Approved
0.6282 Remote Similarity NPD4268 Approved
0.6282 Remote Similarity NPD7145 Approved
0.6265 Remote Similarity NPD4690 Approved
0.6265 Remote Similarity NPD4688 Approved
0.6265 Remote Similarity NPD4694 Approved
0.6265 Remote Similarity NPD4693 Phase 3
0.6265 Remote Similarity NPD5205 Approved
0.6265 Remote Similarity NPD4138 Approved
0.6265 Remote Similarity NPD4689 Approved
0.6265 Remote Similarity NPD5280 Approved
0.6265 Remote Similarity NPD5690 Phase 2
0.622 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6173 Remote Similarity NPD4270 Approved
0.6173 Remote Similarity NPD4269 Approved
0.6163 Remote Similarity NPD4001 Clinical (unspecified phase)
0.6145 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6145 Remote Similarity NPD6893 Approved
0.6125 Remote Similarity NPD7332 Phase 2
0.6125 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6125 Remote Similarity NPD5368 Approved
0.6118 Remote Similarity NPD4723 Approved
0.6118 Remote Similarity NPD4722 Approved
0.6111 Remote Similarity NPD7331 Phase 2
0.6081 Remote Similarity NPD1082 Approved
0.6049 Remote Similarity NPD6898 Phase 1
0.6049 Remote Similarity NPD4139 Approved
0.6049 Remote Similarity NPD4692 Approved
0.6049 Remote Similarity NPD6902 Approved
0.6047 Remote Similarity NPD4753 Phase 2
0.6026 Remote Similarity NPD1346 Approved
0.6024 Remote Similarity NPD3665 Phase 1
0.6024 Remote Similarity NPD3666 Approved
0.6024 Remote Similarity NPD3133 Approved
0.6024 Remote Similarity NPD4786 Approved
0.6 Remote Similarity NPD7750 Discontinued
0.6 Remote Similarity NPD7524 Approved
0.5977 Remote Similarity NPD4096 Approved
0.5976 Remote Similarity NPD3667 Approved
0.5976 Remote Similarity NPD6435 Approved
0.5952 Remote Similarity NPD5363 Approved
0.5926 Remote Similarity NPD4252 Approved
0.5909 Remote Similarity NPD5284 Approved
0.5909 Remote Similarity NPD5281 Approved
0.5882 Remote Similarity NPD5786 Approved
0.5875 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5843 Remote Similarity NPD4202 Approved
0.5753 Remote Similarity NPD7341 Phase 2
0.573 Remote Similarity NPD7087 Discontinued
0.5714 Remote Similarity NPD4629 Approved
0.5714 Remote Similarity NPD4788 Approved
0.5714 Remote Similarity NPD5210 Approved
0.5714 Remote Similarity NPD7154 Phase 3
0.5714 Remote Similarity NPD5695 Phase 3
0.5698 Remote Similarity NPD6098 Approved
0.5698 Remote Similarity NPD4249 Approved
0.5698 Remote Similarity NPD5279 Phase 3
0.5698 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5696 Remote Similarity NPD8264 Approved
0.5667 Remote Similarity NPD5133 Approved
0.5658 Remote Similarity NPD791 Approved
0.5658 Remote Similarity NPD15 Approved
0.5632 Remote Similarity NPD4250 Approved
0.5632 Remote Similarity NPD4251 Approved
0.5618 Remote Similarity NPD5785 Approved

Structure

External Identifiers

PubChem CID   44335467
ChEMBL   CHEMBL104917
ZINC  

Physicochemical Properties

Molecular Weight:  220.18
ALogP:  1.6187
MLogP:  3
XLogP:  3.446
# Rotatable Bonds:  5
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