Natural Product: NPC159845

Natural Product ID:  NPC159845
Common Name:   3-Heptanol
IUPAC Name:   heptan-3-ol
Synonyms:   3-Heptanol
Molecular Formula:   C7H16O
Standard InCHIKey:  RZKSECIXORKHQS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
Canonical SMILES:  CCCCC(CC)O
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
NPO10021 Nerium oleander Species Apocynaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 800 ug/ml 8158169

  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 NPC159845 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
0.963 High Similarity NPC110884
0.9231 High Similarity NPC560
0.8966 High Similarity NPC122962
0.8846 High Similarity NPC232554
0.8667 High Similarity NPC319034
0.8667 High Similarity NPC1748
0.8667 High Similarity NPC193062
0.8667 High Similarity NPC72324
0.8667 High Similarity NPC66124
0.8571 High Similarity NPC279895
0.8462 Intermediate Similarity NPC245688
0.8333 Intermediate Similarity NPC267243
0.8148 Intermediate Similarity NPC275462
0.8125 Intermediate Similarity NPC97967
0.8077 Intermediate Similarity NPC52403
0.8077 Intermediate Similarity NPC39977
0.8 Intermediate Similarity NPC236797
0.8 Intermediate Similarity NPC163556
0.8 Intermediate Similarity NPC147096
0.8 Intermediate Similarity NPC112242
0.8 Intermediate Similarity NPC24506
0.8 Intermediate Similarity NPC225783
0.8 Intermediate Similarity NPC185041
0.7931 Intermediate Similarity NPC325345
0.7879 Intermediate Similarity NPC474914
0.7879 Intermediate Similarity NPC474392
0.7857 Intermediate Similarity NPC252154
0.7742 Intermediate Similarity NPC126915
0.7692 Intermediate Similarity NPC299484
0.75 Intermediate Similarity NPC205141
0.75 Intermediate Similarity NPC139131
0.75 Intermediate Similarity NPC272998
0.75 Intermediate Similarity NPC185538
0.75 Intermediate Similarity NPC88887
0.75 Intermediate Similarity NPC213764
0.75 Intermediate Similarity NPC291158
0.75 Intermediate Similarity NPC181516
0.7333 Intermediate Similarity NPC52362
0.7308 Intermediate Similarity NPC294703
0.7273 Intermediate Similarity NPC283682
0.7143 Intermediate Similarity NPC199270
0.7 Intermediate Similarity NPC276332
0.7 Intermediate Similarity NPC39869
0.697 Remote Similarity NPC152759
0.697 Remote Similarity NPC12231
0.6923 Remote Similarity NPC163707
0.6897 Remote Similarity NPC140389
0.6897 Remote Similarity NPC190797
0.6774 Remote Similarity NPC223195
0.6757 Remote Similarity NPC471282
0.6667 Remote Similarity NPC149070
0.6667 Remote Similarity NPC46248
0.6667 Remote Similarity NPC127074
0.6667 Remote Similarity NPC177022
0.6667 Remote Similarity NPC187058
0.6667 Remote Similarity NPC182541
0.6667 Remote Similarity NPC197207
0.6667 Remote Similarity NPC249801
0.6667 Remote Similarity NPC74352
0.6571 Remote Similarity NPC66052
0.6571 Remote Similarity NPC293908
0.6571 Remote Similarity NPC86412
0.6571 Remote Similarity NPC192065
0.6571 Remote Similarity NPC325034
0.6552 Remote Similarity NPC114270
0.6552 Remote Similarity NPC256186
0.6552 Remote Similarity NPC23071
0.6538 Remote Similarity NPC311000
0.65 Remote Similarity NPC144891
0.6452 Remote Similarity NPC320326
0.6429 Remote Similarity NPC219266
0.6429 Remote Similarity NPC110344
0.6429 Remote Similarity NPC88839
0.641 Remote Similarity NPC474361
0.6389 Remote Similarity NPC61665
0.6341 Remote Similarity NPC62014
0.6341 Remote Similarity NPC469781
0.6341 Remote Similarity NPC215358
0.6316 Remote Similarity NPC221022
0.6286 Remote Similarity NPC227267
0.6286 Remote Similarity NPC139569
0.625 Remote Similarity NPC301586
0.625 Remote Similarity NPC33415
0.619 Remote Similarity NPC473914
0.6098 Remote Similarity NPC76051
0.6061 Remote Similarity NPC270334
0.6053 Remote Similarity NPC197039
0.6047 Remote Similarity NPC84030
0.6047 Remote Similarity NPC328497
0.6047 Remote Similarity NPC198540
0.6047 Remote Similarity NPC147343
0.6047 Remote Similarity NPC223468
0.6047 Remote Similarity NPC176309
0.6047 Remote Similarity NPC8597
0.6047 Remote Similarity NPC287550
0.6047 Remote Similarity NPC324004
0.6 Remote Similarity NPC157340
0.6 Remote Similarity NPC87529
0.6 Remote Similarity NPC94144
0.5952 Remote Similarity NPC240994
0.5946 Remote Similarity NPC328441
0.5946 Remote Similarity NPC79544
0.5938 Remote Similarity NPC272307
0.5909 Remote Similarity NPC131770
0.5909 Remote Similarity NPC121062
0.5909 Remote Similarity NPC29222
0.5909 Remote Similarity NPC200618
0.5909 Remote Similarity NPC96966
0.5909 Remote Similarity NPC106872
0.5778 Remote Similarity NPC304162
0.5758 Remote Similarity NPC238135
0.575 Remote Similarity NPC99573
0.575 Remote Similarity NPC102981
0.575 Remote Similarity NPC266553
0.575 Remote Similarity NPC152008
0.575 Remote Similarity NPC88278
0.575 Remote Similarity NPC111882
0.575 Remote Similarity NPC227707
0.575 Remote Similarity NPC160261
0.575 Remote Similarity NPC469759
0.575 Remote Similarity NPC320331
0.5714 Remote Similarity NPC236761
0.5714 Remote Similarity NPC252978
0.5714 Remote Similarity NPC272426
0.5676 Remote Similarity NPC250870
0.5676 Remote Similarity NPC191084
0.5676 Remote Similarity NPC168052
0.5676 Remote Similarity NPC317203
0.5652 Remote Similarity NPC90904
0.5641 Remote Similarity NPC40434
0.5641 Remote Similarity NPC34873
0.5625 Remote Similarity NPC474048
0.5625 Remote Similarity NPC128335

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159845 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
0.7931 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2272 Approved
0.75 Intermediate Similarity NPD5383 Approved
0.6923 Remote Similarity NPD8224 Approved
0.6667 Remote Similarity NPD8814 Phase 3
0.6571 Remote Similarity NPD9053 Approved
0.6571 Remote Similarity NPD9052 Approved
0.6571 Remote Similarity NPD9051 Approved
0.6552 Remote Similarity NPD8225 Phase 3
0.6538 Remote Similarity NPD8223 Approved
0.625 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8976 Approved
0.6053 Remote Similarity NPD8977 Phase 3
0.6047 Remote Similarity NPD384 Approved
0.6047 Remote Similarity NPD385 Approved
0.6 Remote Similarity NPD8226 Approved
0.575 Remote Similarity NPD7536 Approved
0.575 Remote Similarity NPD8995 Clinical (unspecified phase)
0.575 Remote Similarity NPD8996 Phase 3
0.5714 Remote Similarity NPD908 Approved
0.5714 Remote Similarity NPD907 Approved
0.5714 Remote Similarity NPD1461 Approved
0.5652 Remote Similarity NPD3214 Discontinued

Structure

External Identifiers

PubChem CID   11520
ChEMBL   CHEMBL452729
ZINC  

Physicochemical Properties

Molecular Weight:  116.12
ALogP:  -1.5601
MLogP:  2.12
XLogP:  2.238
# Rotatable Bonds:  7
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

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