Natural Product: NPC47840

Natural Product ID:  NPC47840
Common Name:   Beta-Santalol
IUPAC Name:   (Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Synonyms:  
Molecular Formula:   C15H24O
Standard InCHIKey:  OJYKYCDSGQGTRJ-GQYWAMEOSA-N
Standard InCHI:  InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
Canonical SMILES:  OC/C(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/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
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*
NPO1753 Schisandrae chinensis fructus NA NA NA TCMSP*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMID*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TCMID*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMID*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*
NPO21286 Lignum pterocarpi indici NA NA NA TCMID*
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified LC50 = 11900 nM 25993496
NPT3013 Cell Line HN5 Homo sapiens LC50 = 15900 nM 25993496
NPT2 Others Unspecified LC50 = 11100 nM 25993496
NPT2 Others Unspecified LC50 = 14500 nM 25993496
NPT2 Others Unspecified LC50 = 9100 nM 25993496
NPT2 Others Unspecified LC50 = 12600 nM 25993496
NPT2 Others Unspecified LC50 = 14300 nM 25993496
NPT2 Others Unspecified TGI = 9400 nM 25993496
NPT3013 Cell Line HN5 Homo sapiens TGI = 9600 nM 25993496
NPT2 Others Unspecified TGI = 6300 nM 25993496
NPT2 Others Unspecified TGI = 6800 nM 25993496
NPT2 Others Unspecified TGI = 6100 nM 25993496
NPT2 Others Unspecified TGI = 8400 nM 25993496
NPT2 Others Unspecified TGI = 10000 nM 25993496
NPT3014 Protein Family Tubulin Sus scrofa FC = 7000 25993496
NPT2 Others Unspecified GI50 = 7300 nM 25993496
NPT3013 Cell Line HN5 Homo sapiens GI50 = 6300 nM 25993496
NPT2 Others Unspecified GI50 = 4200 nM 25993496
NPT2 Others Unspecified GI50 = 4400 nM 25993496
NPT2 Others Unspecified GI50 = 5700 nM 25993496
NPT2 Others Unspecified GI50 = 5800 nM 25993496

  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 NPC47840 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 NPC234264
0.9655 High Similarity NPC124112
0.9492 High Similarity NPC475704
0.918 High Similarity NPC135650
0.9138 High Similarity NPC309825
0.8571 High Similarity NPC162309
0.8235 Intermediate Similarity NPC309178
0.8167 Intermediate Similarity NPC11130
0.8125 Intermediate Similarity NPC187619
0.8116 Intermediate Similarity NPC313185
0.7879 Intermediate Similarity NPC136813
0.7879 Intermediate Similarity NPC477791
0.7846 Intermediate Similarity NPC19569
0.7833 Intermediate Similarity NPC298299
0.7826 Intermediate Similarity NPC234527
0.7826 Intermediate Similarity NPC14352
0.7778 Intermediate Similarity NPC471081
0.7761 Intermediate Similarity NPC167527
0.7692 Intermediate Similarity NPC309300
0.7656 Intermediate Similarity NPC147524
0.7612 Intermediate Similarity NPC74885
0.7612 Intermediate Similarity NPC308522
0.7586 Intermediate Similarity NPC26960
0.7586 Intermediate Similarity NPC182102
0.75 Intermediate Similarity NPC310643
0.75 Intermediate Similarity NPC247325
0.75 Intermediate Similarity NPC160209
0.75 Intermediate Similarity NPC244488
0.7458 Intermediate Similarity NPC244038
0.7429 Intermediate Similarity NPC471662
0.7424 Intermediate Similarity NPC107540
0.7419 Intermediate Similarity NPC249645
0.7419 Intermediate Similarity NPC55412
0.7385 Intermediate Similarity NPC210346
0.7353 Intermediate Similarity NPC69649
0.7353 Intermediate Similarity NPC114651
0.7353 Intermediate Similarity NPC68703
0.7353 Intermediate Similarity NPC171225
0.7324 Intermediate Similarity NPC474743
0.7313 Intermediate Similarity NPC477009
0.7313 Intermediate Similarity NPC238352
0.7288 Intermediate Similarity NPC200129
0.7286 Intermediate Similarity NPC254845
0.7273 Intermediate Similarity NPC474480
0.7273 Intermediate Similarity NPC474155
0.7273 Intermediate Similarity NPC473759
0.7246 Intermediate Similarity NPC224532
0.7231 Intermediate Similarity NPC135648
0.7222 Intermediate Similarity NPC471659
0.72 Intermediate Similarity NPC143182
0.72 Intermediate Similarity NPC47982
0.72 Intermediate Similarity NPC28862
0.72 Intermediate Similarity NPC84694
0.72 Intermediate Similarity NPC81306
0.72 Intermediate Similarity NPC30986
0.72 Intermediate Similarity NPC209430
0.72 Intermediate Similarity NPC109546
0.7164 Intermediate Similarity NPC110241
0.7143 Intermediate Similarity NPC141777
0.7143 Intermediate Similarity NPC269877
0.7143 Intermediate Similarity NPC474248
0.7143 Intermediate Similarity NPC167272
0.7143 Intermediate Similarity NPC166362
0.7143 Intermediate Similarity NPC473893
0.7143 Intermediate Similarity NPC227670
0.7143 Intermediate Similarity NPC48891
0.7123 Intermediate Similarity NPC263698
0.7105 Intermediate Similarity NPC234193
0.7083 Intermediate Similarity NPC474140
0.7077 Intermediate Similarity NPC5698
0.7067 Intermediate Similarity NPC474216
0.7042 Intermediate Similarity NPC34834
0.7042 Intermediate Similarity NPC189745
0.7042 Intermediate Similarity NPC9161
0.7042 Intermediate Similarity NPC49422
0.7027 Intermediate Similarity NPC126969
0.7027 Intermediate Similarity NPC471658
0.7015 Intermediate Similarity NPC211291
0.7015 Intermediate Similarity NPC133368
0.7013 Intermediate Similarity NPC209620
0.7013 Intermediate Similarity NPC4166
0.7013 Intermediate Similarity NPC264245
0.7013 Intermediate Similarity NPC23852
0.7 Intermediate Similarity NPC471238
0.7 Intermediate Similarity NPC96484
0.6986 Remote Similarity NPC469533
0.6986 Remote Similarity NPC469593
0.6986 Remote Similarity NPC469534
0.697 Remote Similarity NPC252809
0.697 Remote Similarity NPC323153
0.697 Remote Similarity NPC176621
0.6957 Remote Similarity NPC202017
0.6949 Remote Similarity NPC178644
0.6944 Remote Similarity NPC477792
0.6923 Remote Similarity NPC101462
0.6923 Remote Similarity NPC10017
0.6923 Remote Similarity NPC218616
0.6923 Remote Similarity NPC50964
0.6923 Remote Similarity NPC155025
0.6923 Remote Similarity NPC49964
0.6923 Remote Similarity NPC189972
0.6923 Remote Similarity NPC181872
0.6923 Remote Similarity NPC87489
0.6923 Remote Similarity NPC311092
0.6923 Remote Similarity NPC472465
0.6923 Remote Similarity NPC296701
0.6923 Remote Similarity NPC202389
0.6912 Remote Similarity NPC96793
0.6912 Remote Similarity NPC323424
0.6912 Remote Similarity NPC290367
0.6901 Remote Similarity NPC90115
0.6901 Remote Similarity NPC217570
0.6901 Remote Similarity NPC471560
0.6897 Remote Similarity NPC229403
0.6897 Remote Similarity NPC49088
0.6892 Remote Similarity NPC141071
0.6892 Remote Similarity NPC304309
0.6892 Remote Similarity NPC22105
0.6892 Remote Similarity NPC162742
0.6892 Remote Similarity NPC28657
0.6892 Remote Similarity NPC471468
0.6892 Remote Similarity NPC257347
0.6892 Remote Similarity NPC134847
0.6892 Remote Similarity NPC136188
0.6892 Remote Similarity NPC230301
0.6892 Remote Similarity NPC471723
0.6892 Remote Similarity NPC288035
0.6892 Remote Similarity NPC285893
0.6883 Remote Similarity NPC209944
0.6883 Remote Similarity NPC241290
0.6883 Remote Similarity NPC164840
0.6866 Remote Similarity NPC274704
0.6866 Remote Similarity NPC469728
0.6866 Remote Similarity NPC15152
0.6842 Remote Similarity NPC477514
0.6842 Remote Similarity NPC473943
0.6835 Remote Similarity NPC317458
0.6835 Remote Similarity NPC474634
0.6835 Remote Similarity NPC475789
0.6835 Remote Similarity NPC470384
0.6835 Remote Similarity NPC41539
0.6833 Remote Similarity NPC62755
0.6818 Remote Similarity NPC122239
0.6818 Remote Similarity NPC475931
0.6806 Remote Similarity NPC133873
0.68 Remote Similarity NPC202642
0.68 Remote Similarity NPC240604
0.68 Remote Similarity NPC46160
0.68 Remote Similarity NPC107059
0.68 Remote Similarity NPC300324
0.68 Remote Similarity NPC113733
0.68 Remote Similarity NPC189883
0.68 Remote Similarity NPC129165
0.68 Remote Similarity NPC134330
0.68 Remote Similarity NPC321016
0.68 Remote Similarity NPC237460
0.68 Remote Similarity NPC470362
0.68 Remote Similarity NPC321381
0.6795 Remote Similarity NPC474731
0.6795 Remote Similarity NPC474683
0.6795 Remote Similarity NPC7505
0.6795 Remote Similarity NPC474752
0.6795 Remote Similarity NPC82986
0.6795 Remote Similarity NPC474759
0.6795 Remote Similarity NPC47761
0.678 Remote Similarity NPC323445
0.6774 Remote Similarity NPC68014
0.6774 Remote Similarity NPC35756
0.6769 Remote Similarity NPC278550
0.6765 Remote Similarity NPC473508
0.6765 Remote Similarity NPC81615
0.6765 Remote Similarity NPC279200
0.6761 Remote Similarity NPC117804
0.6757 Remote Similarity NPC201048
0.6757 Remote Similarity NPC306727
0.6757 Remote Similarity NPC329090
0.6757 Remote Similarity NPC27395
0.6757 Remote Similarity NPC476366
0.6753 Remote Similarity NPC7232
0.675 Remote Similarity NPC231310
0.675 Remote Similarity NPC185568
0.675 Remote Similarity NPC238485
0.675 Remote Similarity NPC205845
0.675 Remote Similarity NPC474047
0.6719 Remote Similarity NPC329686
0.6719 Remote Similarity NPC148216
0.6719 Remote Similarity NPC232247
0.6719 Remote Similarity NPC251666
0.6719 Remote Similarity NPC130209
0.6719 Remote Similarity NPC148163
0.6716 Remote Similarity NPC99487
0.6716 Remote Similarity NPC240506
0.6716 Remote Similarity NPC66020
0.6714 Remote Similarity NPC250977
0.6714 Remote Similarity NPC81907
0.6714 Remote Similarity NPC286669
0.6714 Remote Similarity NPC222366
0.6714 Remote Similarity NPC476039
0.6714 Remote Similarity NPC149680
0.6714 Remote Similarity NPC176171

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC47840 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
0.7419 Intermediate Similarity NPD4219 Approved
0.7143 Intermediate Similarity NPD6923 Approved
0.7143 Intermediate Similarity NPD6922 Approved
0.7042 Intermediate Similarity NPD7144 Approved
0.7042 Intermediate Similarity NPD7143 Approved
0.6944 Remote Similarity NPD7152 Approved
0.6944 Remote Similarity NPD7150 Approved
0.6944 Remote Similarity NPD7151 Approved
0.6933 Remote Similarity NPD5776 Phase 2
0.6933 Remote Similarity NPD6925 Approved
0.6892 Remote Similarity NPD7339 Approved
0.6892 Remote Similarity NPD6942 Approved
0.6883 Remote Similarity NPD7514 Phase 3
0.6842 Remote Similarity NPD7145 Approved
0.6842 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6795 Remote Similarity NPD6902 Approved
0.6757 Remote Similarity NPD6926 Approved
0.6757 Remote Similarity NPD6924 Approved
0.6753 Remote Similarity NPD6929 Approved
0.6719 Remote Similarity NPD342 Phase 1
0.6667 Remote Similarity NPD6931 Approved
0.6667 Remote Similarity NPD6930 Phase 2
0.6667 Remote Similarity NPD8264 Approved
0.6667 Remote Similarity NPD7332 Phase 2
0.6623 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6618 Remote Similarity NPD368 Approved
0.6579 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6579 Remote Similarity NPD6933 Approved
0.6506 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6494 Remote Similarity NPD6932 Approved
0.6486 Remote Similarity NPD4243 Approved
0.6456 Remote Similarity NPD7525 Registered
0.642 Remote Similarity NPD5331 Approved
0.642 Remote Similarity NPD6695 Phase 3
0.642 Remote Similarity NPD5332 Approved
0.6375 Remote Similarity NPD4790 Discontinued
0.6375 Remote Similarity NPD6898 Phase 1
0.6341 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6329 Remote Similarity NPD6683 Phase 2
0.6316 Remote Similarity NPD4785 Approved
0.6316 Remote Similarity NPD4784 Approved
0.6265 Remote Similarity NPD6893 Approved
0.6234 Remote Similarity NPD4190 Phase 3
0.6234 Remote Similarity NPD5275 Approved
0.622 Remote Similarity NPD5362 Discontinued
0.6145 Remote Similarity NPD4786 Approved
0.6143 Remote Similarity NPD4191 Approved
0.6143 Remote Similarity NPD4194 Approved
0.6143 Remote Similarity NPD4192 Approved
0.6143 Remote Similarity NPD4193 Approved
0.6118 Remote Similarity NPD7524 Approved
0.6118 Remote Similarity NPD7750 Discontinued
0.6098 Remote Similarity NPD3667 Approved
0.6071 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6066 Remote Similarity NPD4265 Approved
0.6049 Remote Similarity NPD7509 Discontinued
0.6023 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD5279 Phase 3
0.5952 Remote Similarity NPD3666 Approved
0.5952 Remote Similarity NPD3133 Approved
0.5952 Remote Similarity NPD3665 Phase 1
0.5926 Remote Similarity NPD4195 Approved
0.5921 Remote Similarity NPD4747 Approved
0.5867 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4821 Approved
0.5854 Remote Similarity NPD4748 Discontinued
0.5854 Remote Similarity NPD4820 Approved
0.5854 Remote Similarity NPD4819 Approved
0.5854 Remote Similarity NPD4822 Approved
0.5844 Remote Similarity NPD5276 Approved
0.5843 Remote Similarity NPD7087 Discontinued
0.5833 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5814 Remote Similarity NPD3618 Phase 1
0.5802 Remote Similarity NPD4271 Approved
0.5802 Remote Similarity NPD4268 Approved
0.5795 Remote Similarity NPD4753 Phase 2
0.5795 Remote Similarity NPD5328 Approved
0.5789 Remote Similarity NPD4137 Phase 3
0.5753 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5732 Remote Similarity NPD7645 Phase 2
0.573 Remote Similarity NPD7136 Phase 2
0.5714 Remote Similarity NPD4691 Approved
0.5714 Remote Similarity NPD6938 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4223 Phase 3
0.5714 Remote Similarity NPD4269 Approved
0.5714 Remote Similarity NPD4270 Approved
0.5714 Remote Similarity NPD6939 Phase 2
0.5714 Remote Similarity NPD4221 Approved
0.5698 Remote Similarity NPD1696 Phase 3
0.5696 Remote Similarity NPD5733 Approved
0.5696 Remote Similarity NPD4687 Approved
0.5667 Remote Similarity NPD6079 Approved
0.5663 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5663 Remote Similarity NPD4252 Approved
0.5604 Remote Similarity NPD4202 Approved

Structure

External Identifiers

PubChem CID   6857681
ChEMBL   CHEMBL3586094
ZINC  

Physicochemical Properties

Molecular Weight:  220.18
ALogP:  1.529
MLogP:  3
XLogP:  4.07
# Rotatable Bonds:  7
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