Natural Product: NPC306195

Natural Product ID:  NPC306195
Common Name:   Bisabolol
IUPAC Name:   (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
Synonyms:  
Molecular Formula:   C15H26O
Standard InCHIKey:  RGZSQWQPBWRIAQ-LOACHALJSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14?,15-/m0/s1
Canonical SMILES:  CC(=CCC[C@@](C1CCC(=CC1)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
NPO21410 Populus balsamifera Species Salicaceae Eukaryota HerDing*
NPO355 Peperomia sui Species Piperaceae Eukaryota HerDing*
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota TM-MC*
NPO9546 Cinamomum cassia NA NA NA TM-MC*
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO355 Peperomia sui Species Piperaceae Eukaryota TCMID*
NPO24267 Paeonia veitchii Species Paeoniaceae Eukaryota TCMID*
NPO21410 Populus balsamifera Species Salicaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 562.3 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 601.2 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 89125.1 nM PubChem BioAssay data set

  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 NPC306195 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
1.0 High Similarity NPC181255
1.0 High Similarity NPC35519
1.0 High Similarity NPC157781
1.0 High Similarity NPC179169
0.9792 High Similarity NPC26906
0.9792 High Similarity NPC214584
0.92 High Similarity NPC71506
0.92 High Similarity NPC177112
0.88 High Similarity NPC329773
0.8421 Intermediate Similarity NPC79576
0.8421 Intermediate Similarity NPC194208
0.8421 Intermediate Similarity NPC282694
0.84 Intermediate Similarity NPC100445
0.8276 Intermediate Similarity NPC174956
0.8246 Intermediate Similarity NPC135648
0.8246 Intermediate Similarity NPC66020
0.8182 Intermediate Similarity NPC179024
0.8113 Intermediate Similarity NPC294358
0.8113 Intermediate Similarity NPC40417
0.8103 Intermediate Similarity NPC207007
0.8103 Intermediate Similarity NPC321867
0.8103 Intermediate Similarity NPC68679
0.8036 Intermediate Similarity NPC278550
0.8 Intermediate Similarity NPC471200
0.7931 Intermediate Similarity NPC240506
0.7917 Intermediate Similarity NPC188596
0.7869 Intermediate Similarity NPC279434
0.7857 Intermediate Similarity NPC39068
0.7857 Intermediate Similarity NPC274396
0.7857 Intermediate Similarity NPC141699
0.7778 Intermediate Similarity NPC68014
0.7759 Intermediate Similarity NPC5698
0.7759 Intermediate Similarity NPC469321
0.7719 Intermediate Similarity NPC165808
0.7679 Intermediate Similarity NPC130209
0.7679 Intermediate Similarity NPC218525
0.7679 Intermediate Similarity NPC148216
0.7679 Intermediate Similarity NPC232247
0.7679 Intermediate Similarity NPC148163
0.7679 Intermediate Similarity NPC251666
0.7667 Intermediate Similarity NPC81615
0.7647 Intermediate Similarity NPC210560
0.7647 Intermediate Similarity NPC165651
0.7647 Intermediate Similarity NPC24824
0.7636 Intermediate Similarity NPC192962
0.7627 Intermediate Similarity NPC252809
0.7627 Intermediate Similarity NPC323153
0.76 Intermediate Similarity NPC15162
0.7593 Intermediate Similarity NPC244038
0.7581 Intermediate Similarity NPC267027
0.7581 Intermediate Similarity NPC202017
0.7581 Intermediate Similarity NPC326310
0.7544 Intermediate Similarity NPC264779
0.7541 Intermediate Similarity NPC290367
0.75 Intermediate Similarity NPC475251
0.75 Intermediate Similarity NPC63111
0.75 Intermediate Similarity NPC210346
0.746 Intermediate Similarity NPC114651
0.7458 Intermediate Similarity NPC475931
0.7385 Intermediate Similarity NPC475728
0.7377 Intermediate Similarity NPC474480
0.7344 Intermediate Similarity NPC208999
0.7344 Intermediate Similarity NPC96484
0.7344 Intermediate Similarity NPC94192
0.7308 Intermediate Similarity NPC87439
0.7302 Intermediate Similarity NPC222366
0.7302 Intermediate Similarity NPC286669
0.7302 Intermediate Similarity NPC476039
0.7292 Intermediate Similarity NPC297643
0.7292 Intermediate Similarity NPC229262
0.7292 Intermediate Similarity NPC139717
0.7288 Intermediate Similarity NPC189290
0.7288 Intermediate Similarity NPC474769
0.7288 Intermediate Similarity NPC155025
0.7273 Intermediate Similarity NPC23954
0.7273 Intermediate Similarity NPC164022
0.7273 Intermediate Similarity NPC242992
0.7258 Intermediate Similarity NPC107540
0.7258 Intermediate Similarity NPC300593
0.7258 Intermediate Similarity NPC225415
0.7258 Intermediate Similarity NPC96793
0.7258 Intermediate Similarity NPC323424
0.7241 Intermediate Similarity NPC48891
0.7231 Intermediate Similarity NPC471560
0.7231 Intermediate Similarity NPC473893
0.7231 Intermediate Similarity NPC474248
0.7231 Intermediate Similarity NPC476431
0.7213 Intermediate Similarity NPC225342
0.7213 Intermediate Similarity NPC469728
0.7213 Intermediate Similarity NPC274704
0.7188 Intermediate Similarity NPC82337
0.7188 Intermediate Similarity NPC171225
0.7188 Intermediate Similarity NPC197805
0.7167 Intermediate Similarity NPC122239
0.7164 Intermediate Similarity NPC265485
0.7164 Intermediate Similarity NPC220939
0.7143 Intermediate Similarity NPC163678
0.7143 Intermediate Similarity NPC205618
0.7143 Intermediate Similarity NPC469326
0.7143 Intermediate Similarity NPC261782
0.7121 Intermediate Similarity NPC92801
0.7121 Intermediate Similarity NPC34834
0.7115 Intermediate Similarity NPC202189
0.7115 Intermediate Similarity NPC248411
0.7097 Intermediate Similarity NPC279200
0.7097 Intermediate Similarity NPC474155
0.7097 Intermediate Similarity NPC473759
0.7097 Intermediate Similarity NPC473508
0.7091 Intermediate Similarity NPC131623
0.7083 Intermediate Similarity NPC76145
0.7083 Intermediate Similarity NPC34764
0.7083 Intermediate Similarity NPC190810
0.7077 Intermediate Similarity NPC216460
0.7069 Intermediate Similarity NPC223604
0.7069 Intermediate Similarity NPC67508
0.7069 Intermediate Similarity NPC84824
0.7069 Intermediate Similarity NPC281590
0.7069 Intermediate Similarity NPC227135
0.7059 Intermediate Similarity NPC209279
0.7059 Intermediate Similarity NPC194586
0.7059 Intermediate Similarity NPC68889
0.7059 Intermediate Similarity NPC180871
0.7059 Intermediate Similarity NPC177470
0.7059 Intermediate Similarity NPC108494
0.7059 Intermediate Similarity NPC88079
0.7059 Intermediate Similarity NPC67761
0.7059 Intermediate Similarity NPC51758
0.7049 Intermediate Similarity NPC99487
0.7049 Intermediate Similarity NPC176621
0.7031 Intermediate Similarity NPC250977
0.7031 Intermediate Similarity NPC197089
0.7018 Intermediate Similarity NPC268564
0.7015 Intermediate Similarity NPC167706
0.7 Intermediate Similarity NPC475830
0.7 Intermediate Similarity NPC10017
0.7 Intermediate Similarity NPC181872
0.6984 Remote Similarity NPC234767
0.6984 Remote Similarity NPC309300
0.6981 Remote Similarity NPC296337
0.697 Remote Similarity NPC469914
0.6935 Remote Similarity NPC41160
0.6923 Remote Similarity NPC472255
0.6923 Remote Similarity NPC136813
0.6923 Remote Similarity NPC269862
0.6923 Remote Similarity NPC472253
0.6912 Remote Similarity NPC130665
0.6912 Remote Similarity NPC474140
0.6912 Remote Similarity NPC471799
0.6912 Remote Similarity NPC182717
0.6909 Remote Similarity NPC62755
0.6897 Remote Similarity NPC168518
0.6897 Remote Similarity NPC105780
0.6875 Remote Similarity NPC64123
0.6875 Remote Similarity NPC238352
0.6875 Remote Similarity NPC477009
0.6875 Remote Similarity NPC19569
0.6875 Remote Similarity NPC308844
0.6875 Remote Similarity NPC61503
0.6866 Remote Similarity NPC145498
0.6863 Remote Similarity NPC144023
0.6857 Remote Similarity NPC151622
0.6857 Remote Similarity NPC186554
0.6857 Remote Similarity NPC76966
0.6857 Remote Similarity NPC472305
0.6857 Remote Similarity NPC265588
0.6857 Remote Similarity NPC7629
0.6833 Remote Similarity NPC52012
0.6825 Remote Similarity NPC211291
0.6825 Remote Similarity NPC133368
0.6818 Remote Similarity NPC224532
0.6818 Remote Similarity NPC160209
0.6818 Remote Similarity NPC32055
0.6812 Remote Similarity NPC201048
0.6812 Remote Similarity NPC471797
0.6812 Remote Similarity NPC476366
0.6812 Remote Similarity NPC100334
0.6786 Remote Similarity NPC182102
0.6786 Remote Similarity NPC26960
0.678 Remote Similarity NPC298299
0.6769 Remote Similarity NPC272125
0.6769 Remote Similarity NPC311736
0.6769 Remote Similarity NPC149680
0.6765 Remote Similarity NPC242001
0.6765 Remote Similarity NPC110799
0.6765 Remote Similarity NPC160817
0.6761 Remote Similarity NPC318495
0.6761 Remote Similarity NPC477426
0.6761 Remote Similarity NPC325946
0.6761 Remote Similarity NPC40049
0.6761 Remote Similarity NPC474826
0.6761 Remote Similarity NPC257666
0.6761 Remote Similarity NPC477425
0.6761 Remote Similarity NPC198968
0.6761 Remote Similarity NPC155986
0.6761 Remote Similarity NPC266193
0.6761 Remote Similarity NPC34110
0.6761 Remote Similarity NPC477427
0.6727 Remote Similarity NPC91962
0.6724 Remote Similarity NPC165755
0.6721 Remote Similarity NPC226848

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC306195 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
0.8103 Intermediate Similarity NPD368 Approved
0.7679 Intermediate Similarity NPD342 Phase 1
0.7273 Intermediate Similarity NPD4243 Approved
0.7083 Intermediate Similarity NPD319 Phase 1
0.7059 Intermediate Similarity NPD4784 Approved
0.7059 Intermediate Similarity NPD4785 Approved
0.7031 Intermediate Similarity NPD7331 Phase 2
0.6957 Remote Similarity NPD5275 Approved
0.6957 Remote Similarity NPD4190 Phase 3
0.6716 Remote Similarity NPD6923 Approved
0.6716 Remote Similarity NPD6922 Approved
0.6714 Remote Similarity NPD7339 Approved
0.6714 Remote Similarity NPD6942 Approved
0.662 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6618 Remote Similarity NPD7143 Approved
0.6618 Remote Similarity NPD7144 Approved
0.6615 Remote Similarity NPD7341 Phase 2
0.6575 Remote Similarity NPD4195 Approved
0.6571 Remote Similarity NPD6924 Approved
0.6571 Remote Similarity NPD6926 Approved
0.6522 Remote Similarity NPD7152 Approved
0.6522 Remote Similarity NPD7150 Approved
0.6522 Remote Similarity NPD7151 Approved
0.6479 Remote Similarity NPD8264 Approved
0.6393 Remote Similarity NPD4219 Approved
0.6389 Remote Similarity NPD6933 Approved
0.6364 Remote Similarity NPD388 Approved
0.6364 Remote Similarity NPD386 Approved
0.6351 Remote Similarity NPD7645 Phase 2
0.6316 Remote Similarity NPD4223 Phase 3
0.6316 Remote Similarity NPD4221 Approved
0.6301 Remote Similarity NPD6932 Approved
0.6267 Remote Similarity NPD7525 Registered
0.6232 Remote Similarity NPD791 Approved
0.6232 Remote Similarity NPD15 Approved
0.6216 Remote Similarity NPD7322 Clinical (unspecified phase)
0.619 Remote Similarity NPD287 Approved
0.6154 Remote Similarity NPD4197 Approved
0.6133 Remote Similarity NPD6683 Phase 2
0.6111 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6104 Remote Similarity NPD3667 Approved
0.6081 Remote Similarity NPD6925 Approved
0.6081 Remote Similarity NPD5776 Phase 2
0.6076 Remote Similarity NPD5329 Approved
0.6053 Remote Similarity NPD6931 Approved
0.6053 Remote Similarity NPD6930 Phase 2
0.6053 Remote Similarity NPD7509 Discontinued
0.6053 Remote Similarity NPD7514 Phase 3
0.6053 Remote Similarity NPD7332 Phase 2
0.6053 Remote Similarity NPD4695 Discontinued
0.6 Remote Similarity NPD7145 Approved
0.6 Remote Similarity NPD1082 Approved
0.6 Remote Similarity NPD4519 Discontinued
0.6 Remote Similarity NPD4138 Approved
0.6 Remote Similarity NPD1145 Discontinued
0.6 Remote Similarity NPD4694 Approved
0.6 Remote Similarity NPD5205 Approved
0.6 Remote Similarity NPD4688 Approved
0.6 Remote Similarity NPD5280 Approved
0.6 Remote Similarity NPD4693 Phase 3
0.6 Remote Similarity NPD4690 Approved
0.6 Remote Similarity NPD4623 Approved
0.6 Remote Similarity NPD4689 Approved
0.6 Remote Similarity NPD5690 Phase 2
0.5974 Remote Similarity NPD6898 Phase 1
0.5965 Remote Similarity NPD384 Approved
0.5965 Remote Similarity NPD385 Approved
0.5949 Remote Similarity NPD3133 Approved
0.5949 Remote Similarity NPD4786 Approved
0.5949 Remote Similarity NPD3666 Approved
0.5949 Remote Similarity NPD3665 Phase 1
0.5946 Remote Similarity NPD1346 Approved
0.5926 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5921 Remote Similarity NPD6929 Approved
0.5909 Remote Similarity NPD4194 Approved
0.5909 Remote Similarity NPD4191 Approved
0.5909 Remote Similarity NPD4193 Approved
0.5909 Remote Similarity NPD4192 Approved
0.5882 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5857 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4722 Approved
0.5854 Remote Similarity NPD4723 Approved
0.5844 Remote Similarity NPD4748 Discontinued
0.5823 Remote Similarity NPD6695 Phase 3
0.5821 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5802 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5802 Remote Similarity NPD3618 Phase 1
0.5789 Remote Similarity NPD4265 Approved
0.5789 Remote Similarity NPD3617 Approved
0.5783 Remote Similarity NPD4753 Phase 2
0.5775 Remote Similarity NPD4137 Phase 3
0.5769 Remote Similarity NPD6902 Approved
0.5769 Remote Similarity NPD4139 Approved
0.5769 Remote Similarity NPD4692 Approved
0.5763 Remote Similarity NPD8262 Approved
0.5753 Remote Similarity NPD4732 Discontinued
0.575 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5714 Remote Similarity NPD367 Approved
0.5694 Remote Similarity NPD4691 Approved
0.5694 Remote Similarity NPD4747 Approved
0.5679 Remote Similarity NPD1696 Phase 3
0.5679 Remote Similarity NPD6893 Approved
0.5672 Remote Similarity NPD834 Approved
0.5672 Remote Similarity NPD835 Approved
0.5663 Remote Similarity NPD4518 Approved
0.5647 Remote Similarity NPD5281 Approved
0.5647 Remote Similarity NPD5284 Approved
0.5645 Remote Similarity NPD3172 Approved
0.5641 Remote Similarity NPD4822 Approved
0.5641 Remote Similarity NPD4820 Approved
0.5641 Remote Similarity NPD4821 Approved
0.5641 Remote Similarity NPD4819 Approved
0.561 Remote Similarity NPD5279 Phase 3

Structure

External Identifiers

PubChem CID   6097621
ChEMBL   CHEMBL1561544
ZINC  

Physicochemical Properties

Molecular Weight:  222.20
ALogP:  2.7502
MLogP:  3
XLogP:  4.085
# Rotatable Bonds:  9
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  16

Download Data

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