Natural Product: NPC117180

Natural Product ID:  NPC117180
Common Name:   (1S)-1-Phenylprop-2-En-1-Ol
IUPAC Name:   (1S)-1-phenylprop-2-en-1-ol
Synonyms:  
Molecular Formula:   C9H10O
Standard InCHIKey:  MHHJQVRGRPHIMR-VIFPVBQESA-N
Standard InCHI:  InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9-10H,1H2/t9-/m0/s1
Canonical SMILES:  C=C[C@@H](c1ccccc1)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
NPO29707 Benzoinum NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT521 Cell Line RBL-2H3 Rattus norvegicus Inhibition = 3 % 12951092
NPT32 Organism Mus musculus Mus musculus IC50 > 100000 nM 15780639
NPT32 Organism Mus musculus Mus musculus Inhibition = 19 % 15780639

  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 NPC117180 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
0.9868 High Similarity NPC103326
0.9868 High Similarity NPC99394
0.9868 High Similarity NPC329319
0.9868 High Similarity NPC87299
0.9615 High Similarity NPC304538
0.9467 High Similarity NPC66655
0.9241 High Similarity NPC172984
0.9067 High Similarity NPC108218
0.9024 High Similarity NPC211237
0.8987 High Similarity NPC133050
0.8902 High Similarity NPC93843
0.8875 High Similarity NPC475199
0.8875 High Similarity NPC283012
0.881 High Similarity NPC1793
0.88 High Similarity NPC208302
0.8659 High Similarity NPC168855
0.8621 High Similarity NPC325292
0.8621 High Similarity NPC138117
0.8608 High Similarity NPC224544
0.8605 High Similarity NPC300017
0.8588 High Similarity NPC199567
0.8554 High Similarity NPC99482
0.8554 High Similarity NPC474354
0.8523 High Similarity NPC215351
0.8523 High Similarity NPC20142
0.8462 Intermediate Similarity NPC189371
0.8452 Intermediate Similarity NPC474211
0.8427 Intermediate Similarity NPC313650
0.8427 Intermediate Similarity NPC21959
0.84 Intermediate Similarity NPC239931
0.84 Intermediate Similarity NPC82770
0.84 Intermediate Similarity NPC78954
0.8395 Intermediate Similarity NPC328178
0.8395 Intermediate Similarity NPC184030
0.8395 Intermediate Similarity NPC164449
0.8391 Intermediate Similarity NPC79917
0.8372 Intermediate Similarity NPC104216
0.8353 Intermediate Similarity NPC155393
0.8295 Intermediate Similarity NPC128645
0.8272 Intermediate Similarity NPC469894
0.8256 Intermediate Similarity NPC23167
0.8256 Intermediate Similarity NPC307235
0.8256 Intermediate Similarity NPC407
0.8242 Intermediate Similarity NPC108606
0.8242 Intermediate Similarity NPC175852
0.8242 Intermediate Similarity NPC210529
0.8242 Intermediate Similarity NPC226096
0.8242 Intermediate Similarity NPC290515
0.8242 Intermediate Similarity NPC160548
0.8242 Intermediate Similarity NPC164514
0.8242 Intermediate Similarity NPC474073
0.8242 Intermediate Similarity NPC303611
0.8235 Intermediate Similarity NPC175313
0.8193 Intermediate Similarity NPC121478
0.8193 Intermediate Similarity NPC73637
0.8182 Intermediate Similarity NPC312304
0.8182 Intermediate Similarity NPC47950
0.8182 Intermediate Similarity NPC300478
0.8161 Intermediate Similarity NPC113460
0.8161 Intermediate Similarity NPC25493
0.8161 Intermediate Similarity NPC27974
0.8152 Intermediate Similarity NPC216468
0.8152 Intermediate Similarity NPC51333
0.8152 Intermediate Similarity NPC132078
0.8152 Intermediate Similarity NPC78119
0.814 Intermediate Similarity NPC197783
0.8118 Intermediate Similarity NPC265146
0.809 Intermediate Similarity NPC265521
0.8072 Intermediate Similarity NPC165212
0.8068 Intermediate Similarity NPC123273
0.8068 Intermediate Similarity NPC318325
0.8068 Intermediate Similarity NPC258219
0.8068 Intermediate Similarity NPC242240
0.8068 Intermediate Similarity NPC177420
0.8068 Intermediate Similarity NPC280347
0.8065 Intermediate Similarity NPC228400
0.8065 Intermediate Similarity NPC214200
0.8065 Intermediate Similarity NPC469481
0.8065 Intermediate Similarity NPC213730
0.8065 Intermediate Similarity NPC294741
0.8046 Intermediate Similarity NPC304760
0.8023 Intermediate Similarity NPC248817
0.8023 Intermediate Similarity NPC286904
0.7979 Intermediate Similarity NPC91461
0.7979 Intermediate Similarity NPC327226
0.7979 Intermediate Similarity NPC7686
0.7979 Intermediate Similarity NPC40258
0.7978 Intermediate Similarity NPC55561
0.7978 Intermediate Similarity NPC192
0.7976 Intermediate Similarity NPC106313
0.7957 Intermediate Similarity NPC128723
0.7935 Intermediate Similarity NPC289201
0.7931 Intermediate Similarity NPC198747
0.7907 Intermediate Similarity NPC124436
0.7895 Intermediate Similarity NPC82426
0.7895 Intermediate Similarity NPC91820
0.7895 Intermediate Similarity NPC160382
0.7889 Intermediate Similarity NPC45040
0.7889 Intermediate Similarity NPC306074
0.7889 Intermediate Similarity NPC314690
0.7889 Intermediate Similarity NPC304541
0.7882 Intermediate Similarity NPC146703
0.7872 Intermediate Similarity NPC130103
0.7872 Intermediate Similarity NPC174911
0.7841 Intermediate Similarity NPC184169
0.7816 Intermediate Similarity NPC150837
0.7812 Intermediate Similarity NPC242913
0.7812 Intermediate Similarity NPC280616
0.7812 Intermediate Similarity NPC150254
0.7812 Intermediate Similarity NPC226778
0.7812 Intermediate Similarity NPC304761
0.7812 Intermediate Similarity NPC171831
0.7812 Intermediate Similarity NPC147000
0.7812 Intermediate Similarity NPC249067
0.7802 Intermediate Similarity NPC147284
0.7802 Intermediate Similarity NPC306884
0.7802 Intermediate Similarity NPC162314
0.7802 Intermediate Similarity NPC94139
0.7802 Intermediate Similarity NPC55903
0.7802 Intermediate Similarity NPC271440
0.7802 Intermediate Similarity NPC3358
0.7802 Intermediate Similarity NPC210497
0.7791 Intermediate Similarity NPC95429
0.7789 Intermediate Similarity NPC110764
0.7778 Intermediate Similarity NPC317645
0.7766 Intermediate Similarity NPC100870
0.7742 Intermediate Similarity NPC283711
0.7738 Intermediate Similarity NPC192623
0.7732 Intermediate Similarity NPC471133
0.7732 Intermediate Similarity NPC154899
0.7732 Intermediate Similarity NPC233396
0.7732 Intermediate Similarity NPC243601
0.7732 Intermediate Similarity NPC472919
0.7732 Intermediate Similarity NPC471350
0.7717 Intermediate Similarity NPC27323
0.7717 Intermediate Similarity NPC289769
0.7717 Intermediate Similarity NPC316301
0.7717 Intermediate Similarity NPC151715
0.7717 Intermediate Similarity NPC76938
0.7717 Intermediate Similarity NPC152415
0.7717 Intermediate Similarity NPC128062
0.7717 Intermediate Similarity NPC206764
0.7717 Intermediate Similarity NPC245187
0.7708 Intermediate Similarity NPC19856
0.7708 Intermediate Similarity NPC471228
0.7708 Intermediate Similarity NPC235762
0.7701 Intermediate Similarity NPC58616
0.7692 Intermediate Similarity NPC155908
0.7692 Intermediate Similarity NPC204210
0.7692 Intermediate Similarity NPC231150
0.7684 Intermediate Similarity NPC289117
0.7667 Intermediate Similarity NPC98772
0.7667 Intermediate Similarity NPC70436
0.766 Intermediate Similarity NPC88420
0.7653 Intermediate Similarity NPC92623
0.7653 Intermediate Similarity NPC135464
0.7653 Intermediate Similarity NPC37115
0.7653 Intermediate Similarity NPC136962
0.7634 Intermediate Similarity NPC32714
0.7634 Intermediate Similarity NPC286006
0.7634 Intermediate Similarity NPC274678
0.7634 Intermediate Similarity NPC8392
0.7634 Intermediate Similarity NPC26244
0.7629 Intermediate Similarity NPC475225
0.7629 Intermediate Similarity NPC323810
0.7629 Intermediate Similarity NPC12278
0.7629 Intermediate Similarity NPC315794
0.7619 Intermediate Similarity NPC170484
0.7604 Intermediate Similarity NPC101025
0.7604 Intermediate Similarity NPC60373
0.7604 Intermediate Similarity NPC154905
0.7604 Intermediate Similarity NPC471578
0.7579 Intermediate Similarity NPC131587
0.7576 Intermediate Similarity NPC27252
0.7576 Intermediate Similarity NPC251306
0.7576 Intermediate Similarity NPC211439
0.7576 Intermediate Similarity NPC472979
0.7576 Intermediate Similarity NPC472980
0.7576 Intermediate Similarity NPC61033
0.7576 Intermediate Similarity NPC305603
0.7556 Intermediate Similarity NPC19680
0.7553 Intermediate Similarity NPC312132
0.7553 Intermediate Similarity NPC202986
0.7553 Intermediate Similarity NPC259512
0.7553 Intermediate Similarity NPC473388
0.7529 Intermediate Similarity NPC121800
0.7529 Intermediate Similarity NPC309279
0.7528 Intermediate Similarity NPC89377
0.7526 Intermediate Similarity NPC305205
0.75 Intermediate Similarity NPC472982
0.75 Intermediate Similarity NPC262365
0.75 Intermediate Similarity NPC317305
0.75 Intermediate Similarity NPC64642
0.75 Intermediate Similarity NPC149455
0.75 Intermediate Similarity NPC270547
0.7475 Intermediate Similarity NPC475203
0.7475 Intermediate Similarity NPC472316
0.7475 Intermediate Similarity NPC472315
0.7475 Intermediate Similarity NPC474376
0.7474 Intermediate Similarity NPC32674

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC117180 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
0.9467 High Similarity NPD9294 Approved
0.8242 Intermediate Similarity NPD9611 Approved
0.8242 Intermediate Similarity NPD9495 Approved
0.8242 Intermediate Similarity NPD9609 Approved
0.8242 Intermediate Similarity NPD9612 Approved
0.7979 Intermediate Similarity NPD854 Approved
0.7979 Intermediate Similarity NPD855 Approved
0.7907 Intermediate Similarity NPD111 Approved
0.7895 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD9250 Approved
0.7812 Intermediate Similarity NPD10 Approved
0.7812 Intermediate Similarity NPD309 Approved
0.7812 Intermediate Similarity NPD311 Approved
0.7812 Intermediate Similarity NPD314 Approved
0.7812 Intermediate Similarity NPD310 Approved
0.7812 Intermediate Similarity NPD1237 Approved
0.7812 Intermediate Similarity NPD315 Approved
0.7802 Intermediate Similarity NPD845 Approved
0.7717 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD2933 Approved
0.7717 Intermediate Similarity NPD2934 Approved
0.7692 Intermediate Similarity NPD9251 Approved
0.7634 Intermediate Similarity NPD2860 Approved
0.7634 Intermediate Similarity NPD2859 Approved
0.7634 Intermediate Similarity NPD844 Approved
0.7576 Intermediate Similarity NPD9532 Phase 3
0.7576 Intermediate Similarity NPD4095 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD288 Approved
0.75 Intermediate Similarity NPD159 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD9491 Approved
0.7447 Intermediate Similarity NPD1809 Phase 2
0.7426 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD3020 Approved
0.7353 Intermediate Similarity NPD4025 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD1616 Discontinued
0.732 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD9258 Approved
0.7283 Intermediate Similarity NPD9256 Approved
0.7253 Intermediate Similarity NPD531 Approved
0.7245 Intermediate Similarity NPD4818 Approved
0.7245 Intermediate Similarity NPD846 Approved
0.7245 Intermediate Similarity NPD940 Approved
0.7245 Intermediate Similarity NPD4817 Approved
0.7241 Intermediate Similarity NPD226 Approved
0.7229 Intermediate Similarity NPD9087 Approved
0.7228 Intermediate Similarity NPD290 Approved
0.7174 Intermediate Similarity NPD9249 Phase 1
0.7172 Intermediate Similarity NPD3680 Approved
0.7172 Intermediate Similarity NPD4229 Approved
0.7172 Intermediate Similarity NPD3681 Approved
0.7172 Intermediate Similarity NPD4656 Approved
0.7172 Intermediate Similarity NPD3682 Approved
0.7172 Intermediate Similarity NPD4658 Approved
0.7172 Intermediate Similarity NPD3683 Approved
0.7172 Intermediate Similarity NPD4231 Approved
0.7172 Intermediate Similarity NPD6647 Phase 2
0.7143 Intermediate Similarity NPD9716 Approved
0.7143 Intermediate Similarity NPD2550 Approved
0.7143 Intermediate Similarity NPD9538 Approved
0.7143 Intermediate Similarity NPD2555 Approved
0.7143 Intermediate Similarity NPD2552 Approved
0.7143 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2558 Approved
0.7143 Intermediate Similarity NPD2553 Approved
0.7143 Intermediate Similarity NPD2549 Approved
0.7129 Intermediate Similarity NPD968 Approved
0.71 Intermediate Similarity NPD9608 Approved
0.71 Intermediate Similarity NPD9610 Approved
0.7087 Intermediate Similarity NPD9713 Approved
0.7075 Intermediate Similarity NPD9618 Approved
0.7075 Intermediate Similarity NPD9614 Approved
0.7075 Intermediate Similarity NPD2629 Approved
0.7071 Intermediate Similarity NPD4719 Phase 2
0.7071 Intermediate Similarity NPD4189 Approved
0.7071 Intermediate Similarity NPD4188 Approved
0.7065 Intermediate Similarity NPD1101 Approved
0.7059 Intermediate Similarity NPD6406 Approved
0.7041 Intermediate Similarity NPD9712 Approved
0.7011 Intermediate Similarity NPD9490 Approved
0.699 Remote Similarity NPD2684 Approved
0.6989 Remote Similarity NPD689 Discontinued
0.6989 Remote Similarity NPD800 Approved
0.697 Remote Similarity NPD1242 Phase 1
0.6961 Remote Similarity NPD1445 Approved
0.6961 Remote Similarity NPD1444 Approved
0.6944 Remote Similarity NPD694 Clinical (unspecified phase)
0.6944 Remote Similarity NPD6775 Clinical (unspecified phase)
0.6939 Remote Similarity NPD9273 Approved
0.6939 Remote Similarity NPD9711 Approved
0.6939 Remote Similarity NPD9710 Approved
0.6931 Remote Similarity NPD3047 Approved
0.6931 Remote Similarity NPD179 Clinical (unspecified phase)
0.6931 Remote Similarity NPD3048 Approved
0.6931 Remote Similarity NPD3046 Approved
0.6915 Remote Similarity NPD1089 Approved
0.6915 Remote Similarity NPD1086 Approved
0.6915 Remote Similarity NPD1090 Approved
0.6897 Remote Similarity NPD9088 Approved
0.6897 Remote Similarity NPD225 Approved
0.6897 Remote Similarity NPD227 Approved
0.6893 Remote Similarity NPD2342 Discontinued
0.6881 Remote Similarity NPD856 Approved
0.6881 Remote Similarity NPD317 Approved
0.6881 Remote Similarity NPD318 Approved
0.6881 Remote Similarity NPD828 Approved
0.6881 Remote Similarity NPD16 Approved
0.6881 Remote Similarity NPD9616 Approved
0.6881 Remote Similarity NPD9613 Approved
0.6881 Remote Similarity NPD9615 Approved
0.6875 Remote Similarity NPD3719 Approved
0.6875 Remote Similarity NPD3718 Approved
0.6863 Remote Similarity NPD5048 Discontinued
0.6848 Remote Similarity NPD9259 Approved
0.6848 Remote Similarity NPD9257 Approved
0.6842 Remote Similarity NPD1239 Approved
0.6842 Remote Similarity NPD530 Approved
0.6827 Remote Similarity NPD4720 Approved
0.6827 Remote Similarity NPD4717 Approved
0.6827 Remote Similarity NPD4718 Approved
0.6822 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6818 Remote Similarity NPD316 Approved
0.6818 Remote Similarity NPD3091 Approved
0.6818 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7741 Discontinued
0.6804 Remote Similarity NPD1693 Approved
0.6804 Remote Similarity NPD4814 Discontinued
0.68 Remote Similarity NPD3028 Approved
0.6796 Remote Similarity NPD2559 Approved
0.6796 Remote Similarity NPD3526 Approved
0.6796 Remote Similarity NPD811 Approved
0.6796 Remote Similarity NPD2551 Approved
0.6796 Remote Similarity NPD3524 Approved
0.6796 Remote Similarity NPD812 Approved
0.6796 Remote Similarity NPD810 Approved
0.6792 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6792 Remote Similarity NPD228 Approved
0.6792 Remote Similarity NPD969 Suspended
0.6774 Remote Similarity NPD1282 Approved
0.6774 Remote Similarity NPD4793 Discontinued
0.6771 Remote Similarity NPD1088 Approved
0.6771 Remote Similarity NPD752 Approved
0.6762 Remote Similarity NPD3022 Approved
0.6762 Remote Similarity NPD3021 Approved
0.6762 Remote Similarity NPD1792 Phase 2
0.6757 Remote Similarity NPD1710 Approved
0.6729 Remote Similarity NPD821 Approved
0.6729 Remote Similarity NPD7843 Approved
0.6703 Remote Similarity NPD3971 Phase 1
0.6701 Remote Similarity NPD1066 Discontinued
0.6701 Remote Similarity NPD1409 Phase 3
0.6701 Remote Similarity NPD1202 Approved
0.6701 Remote Similarity NPD719 Approved
0.6701 Remote Similarity NPD720 Approved
0.67 Remote Similarity NPD1238 Approved
0.6699 Remote Similarity NPD794 Clinical (unspecified phase)
0.6698 Remote Similarity NPD4253 Approved
0.6698 Remote Similarity NPD4254 Approved
0.6696 Remote Similarity NPD7725 Approved
0.6696 Remote Similarity NPD9381 Approved
0.6696 Remote Similarity NPD9384 Approved
0.6696 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5765 Approved
0.6667 Remote Similarity NPD9500 Approved
0.6667 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6636 Remote Similarity NPD2500 Approved
0.6636 Remote Similarity NPD2499 Approved
0.6634 Remote Similarity NPD9248 Phase 1
0.6633 Remote Similarity NPD3772 Phase 3
0.6633 Remote Similarity NPD688 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5346 Phase 2
0.6632 Remote Similarity NPD5347 Phase 2
0.6604 Remote Similarity NPD550 Approved
0.6604 Remote Similarity NPD4750 Phase 3
0.6604 Remote Similarity NPD551 Approved
0.6596 Remote Similarity NPD1087 Approved
0.6593 Remote Similarity NPD9089 Approved
0.6579 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6579 Remote Similarity NPD3092 Approved
0.6579 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6579 Remote Similarity NPD3974 Phase 2
0.6574 Remote Similarity NPD9377 Approved
0.6574 Remote Similarity NPD7635 Approved
0.6574 Remote Similarity NPD9379 Approved
0.6559 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6549 Remote Similarity NPD3095 Discontinued
0.6549 Remote Similarity NPD5126 Approved
0.6549 Remote Similarity NPD5723 Approved
0.6549 Remote Similarity NPD5125 Phase 3
0.6548 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7157 Approved
0.6545 Remote Similarity NPD4198 Discontinued
0.6543 Remote Similarity NPD675 Discontinued
0.6542 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6535 Remote Similarity NPD2066 Phase 3
0.6531 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6522 Remote Similarity NPD2561 Approved
0.6522 Remote Similarity NPD2231 Phase 2
0.6522 Remote Similarity NPD2235 Phase 2
0.6522 Remote Similarity NPD2562 Approved

Structure

External Identifiers

PubChem CID   10197720
ChEMBL   CHEMBL325573
ZINC  

Physicochemical Properties

Molecular Weight:  134.07
ALogP:  0.1968
MLogP:  2.34
XLogP:  3.127
# Rotatable Bonds:  3
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  10

Download Data

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