Natural Product: NPC86683

Natural Product ID:  NPC86683
Common Name:   (3R,4As,5R)-4A,5-Dimethyl-3-Prop-1-En-2-Yl-2,3,4,5,6,7-Hexahydro-1H-Naphthalene
IUPAC Name:   (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Synonyms:  
Molecular Formula:   C15H24
Standard InCHIKey:  QEBNYNLSCGVZOH-NFAWXSAZSA-N
Standard InCHI:  InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
Canonical SMILES:  CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)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
NPO29641 Rhododendri daurici folium NA NA NA TCMSP*
NPO10766 Alpiniae officinarum rhizome NA NA NA TCMSP*
NPO29723 Solidaginis herba NA NA NA TCMSP*
NPO3064 Alpiniae oxyphyliae fructus NA NA NA TCMSP*
NPO8455 Magnolia officinalis rehd et wils Species Magnoliaceae Eukaryota TCMSP*
NPO1736 Stephaniae tetrandrae radix NA NA NA TCMSP*
NPO29589 Linderae radix NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO29039 Lignum pini nodi NA NA NA TCMSP*
NPO4750 Meliae azedarach fructus NA NA NA TCMSP*
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TCMSP*
NPO29556 Piperis longi fructus NA NA NA TCMSP*
NPO22715 Alpinia oxyphylla Species Zingiberaceae Eukaryota TM-MC*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO17295 Chrysanthemum zawadskii Species Asteraceae Eukaryota TM-MC*
NPO15730 Citrus medica Species Rutaceae Eukaryota TM-MC*
NPO22796 Cyperus rotundus Species Cyperaceae Eukaryota TM-MC*
NPO16845 Euodia bodinieri Species Rutaceae Eukaryota TM-MC*
NPO4877 Euodia officinalis Species Rutaceae Eukaryota TM-MC*
NPO8314 Euodia ruticarpa Species Rutaceae Eukaryota TM-MC*
NPO19935 Tetradium ruticarpum Species Rutaceae Eukaryota TM-MC*
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota TM-MC*
NPO14602 Vitex negundo Species Lamiaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 218.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 30895.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15355.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38895.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 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 NPC86683 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
0.9333 High Similarity NPC17518
0.907 High Similarity NPC192529
0.8913 High Similarity NPC22765
0.8864 High Similarity NPC202189
0.8696 High Similarity NPC124851
0.8667 High Similarity NPC241784
0.8667 High Similarity NPC13991
0.8667 High Similarity NPC114239
0.8667 High Similarity NPC296337
0.8605 High Similarity NPC103290
0.8444 Intermediate Similarity NPC248411
0.8409 Intermediate Similarity NPC193180
0.8409 Intermediate Similarity NPC105246
0.8409 Intermediate Similarity NPC190232
0.8235 Intermediate Similarity NPC469770
0.8 Intermediate Similarity NPC473728
0.8 Intermediate Similarity NPC177470
0.7959 Intermediate Similarity NPC200129
0.7955 Intermediate Similarity NPC62086
0.7955 Intermediate Similarity NPC227632
0.7955 Intermediate Similarity NPC78551
0.7925 Intermediate Similarity NPC474415
0.7925 Intermediate Similarity NPC475696
0.7925 Intermediate Similarity NPC474528
0.7907 Intermediate Similarity NPC139717
0.7907 Intermediate Similarity NPC297643
0.7907 Intermediate Similarity NPC229262
0.7885 Intermediate Similarity NPC123194
0.7826 Intermediate Similarity NPC60556
0.7826 Intermediate Similarity NPC86538
0.7826 Intermediate Similarity NPC109813
0.7778 Intermediate Similarity NPC469769
0.7778 Intermediate Similarity NPC144023
0.7755 Intermediate Similarity NPC17810
0.7674 Intermediate Similarity NPC190810
0.7674 Intermediate Similarity NPC76145
0.7674 Intermediate Similarity NPC34764
0.7636 Intermediate Similarity NPC474454
0.7636 Intermediate Similarity NPC474455
0.7636 Intermediate Similarity NPC475716
0.7636 Intermediate Similarity NPC474420
0.7593 Intermediate Similarity NPC474457
0.7556 Intermediate Similarity NPC183670
0.7547 Intermediate Similarity NPC470893
0.75 Intermediate Similarity NPC311809
0.75 Intermediate Similarity NPC127582
0.75 Intermediate Similarity NPC49088
0.75 Intermediate Similarity NPC239039
0.7455 Intermediate Similarity NPC60772
0.7368 Intermediate Similarity NPC469728
0.7347 Intermediate Similarity NPC323445
0.7273 Intermediate Similarity NPC470369
0.7273 Intermediate Similarity NPC470370
0.7273 Intermediate Similarity NPC11130
0.7255 Intermediate Similarity NPC476681
0.7241 Intermediate Similarity NPC202118
0.7241 Intermediate Similarity NPC197238
0.7234 Intermediate Similarity NPC473912
0.717 Intermediate Similarity NPC14002
0.717 Intermediate Similarity NPC23117
0.7143 Intermediate Similarity NPC213749
0.7119 Intermediate Similarity NPC285371
0.7119 Intermediate Similarity NPC475124
0.7119 Intermediate Similarity NPC469662
0.7111 Intermediate Similarity NPC48638
0.7111 Intermediate Similarity NPC45727
0.7083 Intermediate Similarity NPC141777
0.7083 Intermediate Similarity NPC166362
0.7083 Intermediate Similarity NPC227670
0.7045 Intermediate Similarity NPC92224
0.7037 Intermediate Similarity NPC5626
0.7021 Intermediate Similarity NPC120926
0.7021 Intermediate Similarity NPC218918
0.7018 Intermediate Similarity NPC276764
0.7018 Intermediate Similarity NPC472304
0.7018 Intermediate Similarity NPC309825
0.6949 Remote Similarity NPC81615
0.6949 Remote Similarity NPC474086
0.6905 Remote Similarity NPC3649
0.6897 Remote Similarity NPC176621
0.6897 Remote Similarity NPC135648
0.6885 Remote Similarity NPC242945
0.6885 Remote Similarity NPC92327
0.6885 Remote Similarity NPC222366
0.6885 Remote Similarity NPC259156
0.6885 Remote Similarity NPC286669
0.6885 Remote Similarity NPC176171
0.6885 Remote Similarity NPC279434
0.6885 Remote Similarity NPC476039
0.6863 Remote Similarity NPC178644
0.6852 Remote Similarity NPC127944
0.6852 Remote Similarity NPC476679
0.6852 Remote Similarity NPC474416
0.6842 Remote Similarity NPC56905
0.6842 Remote Similarity NPC27610
0.6833 Remote Similarity NPC169275
0.6833 Remote Similarity NPC52449
0.6809 Remote Similarity NPC246165
0.68 Remote Similarity NPC229403
0.6786 Remote Similarity NPC179024
0.678 Remote Similarity NPC194208
0.678 Remote Similarity NPC282694
0.678 Remote Similarity NPC60565
0.678 Remote Similarity NPC79576
0.678 Remote Similarity NPC213152
0.678 Remote Similarity NPC219621
0.6774 Remote Similarity NPC4370
0.6774 Remote Similarity NPC193770
0.6774 Remote Similarity NPC197805
0.6774 Remote Similarity NPC176107
0.6774 Remote Similarity NPC171225
0.6774 Remote Similarity NPC290350
0.6739 Remote Similarity NPC266298
0.6727 Remote Similarity NPC476683
0.6724 Remote Similarity NPC472827
0.6721 Remote Similarity NPC268039
0.6721 Remote Similarity NPC107258
0.6721 Remote Similarity NPC163678
0.6667 Remote Similarity NPC20610
0.6667 Remote Similarity NPC208999
0.6667 Remote Similarity NPC155198
0.6667 Remote Similarity NPC288253
0.6667 Remote Similarity NPC181255
0.6667 Remote Similarity NPC157781
0.6667 Remote Similarity NPC35519
0.6667 Remote Similarity NPC188292
0.6667 Remote Similarity NPC174956
0.6667 Remote Similarity NPC39157
0.6667 Remote Similarity NPC306195
0.6667 Remote Similarity NPC260474
0.6667 Remote Similarity NPC296697
0.6667 Remote Similarity NPC476945
0.6667 Remote Similarity NPC142754
0.6667 Remote Similarity NPC145715
0.6667 Remote Similarity NPC179169
0.6667 Remote Similarity NPC283247
0.6667 Remote Similarity NPC82477
0.6667 Remote Similarity NPC310992
0.6667 Remote Similarity NPC216460
0.6667 Remote Similarity NPC282119
0.6613 Remote Similarity NPC323005
0.6613 Remote Similarity NPC149680
0.6613 Remote Similarity NPC185587
0.661 Remote Similarity NPC317778
0.6607 Remote Similarity NPC200258
0.6562 Remote Similarity NPC138409
0.6562 Remote Similarity NPC474248
0.6562 Remote Similarity NPC182815
0.6562 Remote Similarity NPC184919
0.6562 Remote Similarity NPC139397
0.6562 Remote Similarity NPC286814
0.6557 Remote Similarity NPC473959
0.6557 Remote Similarity NPC290367
0.6557 Remote Similarity NPC6697
0.6557 Remote Similarity NPC212210
0.6557 Remote Similarity NPC329698
0.6552 Remote Similarity NPC308108
0.6552 Remote Similarity NPC311852
0.6552 Remote Similarity NPC170799
0.6545 Remote Similarity NPC69898
0.6545 Remote Similarity NPC295777
0.6512 Remote Similarity NPC66577
0.6512 Remote Similarity NPC206088
0.6508 Remote Similarity NPC69649
0.6508 Remote Similarity NPC68703
0.6508 Remote Similarity NPC220210
0.6508 Remote Similarity NPC20181
0.6491 Remote Similarity NPC55412
0.6491 Remote Similarity NPC39068
0.6491 Remote Similarity NPC264779
0.6491 Remote Similarity NPC249645
0.6481 Remote Similarity NPC26906
0.6481 Remote Similarity NPC236623
0.6481 Remote Similarity NPC214584
0.6462 Remote Similarity NPC145498
0.6462 Remote Similarity NPC307176
0.6462 Remote Similarity NPC34834
0.6462 Remote Similarity NPC159577
0.6462 Remote Similarity NPC265782
0.6462 Remote Similarity NPC2634
0.6462 Remote Similarity NPC475728
0.6462 Remote Similarity NPC92801
0.6462 Remote Similarity NPC35734
0.6462 Remote Similarity NPC251929
0.6462 Remote Similarity NPC282593
0.6462 Remote Similarity NPC260040
0.6452 Remote Similarity NPC251118
0.6406 Remote Similarity NPC87141
0.6406 Remote Similarity NPC96484
0.6406 Remote Similarity NPC94192
0.6406 Remote Similarity NPC160209
0.6406 Remote Similarity NPC32055
0.64 Remote Similarity NPC51762
0.64 Remote Similarity NPC90506
0.64 Remote Similarity NPC90803
0.64 Remote Similarity NPC474118
0.64 Remote Similarity NPC23145
0.6379 Remote Similarity NPC208749
0.6379 Remote Similarity NPC321568
0.6379 Remote Similarity NPC22019

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86683 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
0.8409 Intermediate Similarity NPD1799 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD8262 Approved
0.7674 Intermediate Similarity NPD319 Phase 1
0.6667 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4137 Phase 3
0.6552 Remote Similarity NPD287 Approved
0.6491 Remote Similarity NPD4219 Approved
0.6462 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6462 Remote Similarity NPD6939 Phase 2
0.6462 Remote Similarity NPD4691 Approved
0.6462 Remote Similarity NPD4747 Approved
0.6364 Remote Similarity NPD5276 Approved
0.6364 Remote Similarity NPD4243 Approved
0.6176 Remote Similarity NPD4058 Approved
0.6176 Remote Similarity NPD4785 Approved
0.6176 Remote Similarity NPD4784 Approved
0.6176 Remote Similarity NPD4687 Approved
0.6176 Remote Similarity NPD5733 Approved
0.6087 Remote Similarity NPD5275 Approved
0.6087 Remote Similarity NPD6942 Approved
0.6087 Remote Similarity NPD7339 Approved
0.6087 Remote Similarity NPD4190 Phase 3
0.6061 Remote Similarity NPD6923 Approved
0.6061 Remote Similarity NPD6922 Approved
0.6 Remote Similarity NPD3701 Clinical (unspecified phase)
0.597 Remote Similarity NPD7144 Approved
0.597 Remote Similarity NPD7143 Approved
0.5968 Remote Similarity NPD4192 Approved
0.5968 Remote Similarity NPD4191 Approved
0.5968 Remote Similarity NPD4194 Approved
0.5968 Remote Similarity NPD4193 Approved
0.5882 Remote Similarity NPD7152 Approved
0.5882 Remote Similarity NPD7150 Approved
0.5882 Remote Similarity NPD7151 Approved
0.5857 Remote Similarity NPD8264 Approved
0.5781 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5753 Remote Similarity NPD7645 Phase 2
0.5753 Remote Similarity NPD4195 Approved
0.5714 Remote Similarity NPD6926 Approved
0.5714 Remote Similarity NPD6924 Approved
0.5676 Remote Similarity NPD4695 Discontinued

Structure

External Identifiers

PubChem CID   9855795
ChEMBL   CHEMBL3186909
ZINC  

Physicochemical Properties

Molecular Weight:  204.19
ALogP:  2.676
MLogP:  3.11
XLogP:  5.846
# Rotatable Bonds:  4
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  15

Download Data

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