Natural Product: NPC470040

Natural Product ID:  NPC470040
Common Name:   Isodictyohemiacetal
IUPAC Name:   (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol
Synonyms:   Isodictyohemiacetal
Molecular Formula:   C20H34O2
Standard InCHIKey:  NMBAONOLUPHOQS-OVCLIPMQSA-N
Standard InCHI:  InChI=1S/C20H34O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16-21H,5-6,9-13H2,1-4H3/b15-8+
Canonical SMILES:  CC(=CCCC(C1CC/C(=C/CCC2C1C(O)OC2)/C)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
NPO32968 dictoyota dichotoma Species NA NA PMID[21130542]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 76.4 ug/ml 18929486
NPT2 Others Unspecified Activity = 59.1 % 23398362
NPT632 Tissue Brain Rattus norvegicus Inhibition = 57.4 % 23398362
NPT83 Cell Line MCF7 Homo sapiens IC50 = 75.5 ug/ml 25101911
NPT65 Cell Line HepG2 Homo sapiens IC50 = 70.2 ug/ml 12828466

  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 NPC470040 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
0.7662 Intermediate Similarity NPC17550
0.7595 Intermediate Similarity NPC122945
0.7595 Intermediate Similarity NPC109938
0.7568 Intermediate Similarity NPC476709
0.7564 Intermediate Similarity NPC206062
0.7532 Intermediate Similarity NPC4436
0.7439 Intermediate Similarity NPC173917
0.7308 Intermediate Similarity NPC470944
0.7286 Intermediate Similarity NPC211291
0.7286 Intermediate Similarity NPC133368
0.725 Intermediate Similarity NPC246621
0.7222 Intermediate Similarity NPC272125
0.7195 Intermediate Similarity NPC319238
0.7183 Intermediate Similarity NPC309300
0.7179 Intermediate Similarity NPC476703
0.7176 Intermediate Similarity NPC473058
0.7162 Intermediate Similarity NPC329989
0.7162 Intermediate Similarity NPC16964
0.7162 Intermediate Similarity NPC239373
0.7143 Intermediate Similarity NPC113639
0.7143 Intermediate Similarity NPC12696
0.7125 Intermediate Similarity NPC473685
0.7125 Intermediate Similarity NPC190008
0.7125 Intermediate Similarity NPC100697
0.7123 Intermediate Similarity NPC472255
0.7123 Intermediate Similarity NPC472253
0.7108 Intermediate Similarity NPC119001
0.7105 Intermediate Similarity NPC329763
0.7101 Intermediate Similarity NPC122239
0.7093 Intermediate Similarity NPC159876
0.7093 Intermediate Similarity NPC469403
0.7083 Intermediate Similarity NPC238352
0.7083 Intermediate Similarity NPC477009
0.7067 Intermediate Similarity NPC470041
0.7042 Intermediate Similarity NPC279200
0.7013 Intermediate Similarity NPC472966
0.7 Intermediate Similarity NPC476701
0.6977 Remote Similarity NPC470819
0.6962 Remote Similarity NPC477426
0.6962 Remote Similarity NPC477425
0.6962 Remote Similarity NPC474826
0.6962 Remote Similarity NPC477427
0.6962 Remote Similarity NPC476439
0.6957 Remote Similarity NPC10017
0.6957 Remote Similarity NPC226848
0.6944 Remote Similarity NPC225415
0.6944 Remote Similarity NPC300593
0.6933 Remote Similarity NPC304690
0.6933 Remote Similarity NPC74722
0.6933 Remote Similarity NPC101622
0.6932 Remote Similarity NPC470656
0.6923 Remote Similarity NPC85831
0.6923 Remote Similarity NPC265921
0.6923 Remote Similarity NPC215215
0.6905 Remote Similarity NPC473251
0.6905 Remote Similarity NPC42586
0.6901 Remote Similarity NPC274704
0.6901 Remote Similarity NPC475251
0.6897 Remote Similarity NPC470817
0.6892 Remote Similarity NPC69649
0.6892 Remote Similarity NPC68703
0.6892 Remote Similarity NPC259299
0.6883 Remote Similarity NPC474140
0.6875 Remote Similarity NPC3852
0.6857 Remote Similarity NPC5698
0.6857 Remote Similarity NPC475931
0.6854 Remote Similarity NPC189513
0.6849 Remote Similarity NPC471200
0.6849 Remote Similarity NPC19569
0.6849 Remote Similarity NPC61503
0.6842 Remote Similarity NPC4299
0.6835 Remote Similarity NPC61863
0.6824 Remote Similarity NPC470836
0.6818 Remote Similarity NPC94127
0.6806 Remote Similarity NPC473759
0.6806 Remote Similarity NPC474155
0.68 Remote Similarity NPC305698
0.68 Remote Similarity NPC224532
0.68 Remote Similarity NPC160209
0.6786 Remote Similarity NPC471301
0.6786 Remote Similarity NPC471302
0.6778 Remote Similarity NPC286612
0.6778 Remote Similarity NPC477969
0.6778 Remote Similarity NPC275310
0.6778 Remote Similarity NPC230347
0.6778 Remote Similarity NPC135224
0.6778 Remote Similarity NPC477970
0.6778 Remote Similarity NPC100892
0.6778 Remote Similarity NPC13924
0.6769 Remote Similarity NPC329773
0.6765 Remote Similarity NPC223604
0.6761 Remote Similarity NPC323153
0.6761 Remote Similarity NPC99487
0.6761 Remote Similarity NPC66020
0.6757 Remote Similarity NPC149680
0.6753 Remote Similarity NPC471662
0.6753 Remote Similarity NPC472254
0.6753 Remote Similarity NPC306085
0.675 Remote Similarity NPC473756
0.675 Remote Similarity NPC40049
0.6747 Remote Similarity NPC471298
0.6747 Remote Similarity NPC20072
0.6744 Remote Similarity NPC474832
0.6742 Remote Similarity NPC277721
0.6742 Remote Similarity NPC267266
0.6714 Remote Similarity NPC475830
0.6712 Remote Similarity NPC140233
0.6712 Remote Similarity NPC290367
0.6712 Remote Similarity NPC469723
0.6712 Remote Similarity NPC287744
0.6711 Remote Similarity NPC22301
0.6711 Remote Similarity NPC144647
0.6709 Remote Similarity NPC319090
0.6709 Remote Similarity NPC324762
0.6709 Remote Similarity NPC328104
0.6667 Remote Similarity NPC263079
0.6667 Remote Similarity NPC472810
0.6667 Remote Similarity NPC68443
0.6667 Remote Similarity NPC165651
0.6667 Remote Similarity NPC210560
0.6667 Remote Similarity NPC471297
0.6667 Remote Similarity NPC477791
0.6667 Remote Similarity NPC197805
0.6667 Remote Similarity NPC309656
0.6667 Remote Similarity NPC248312
0.6667 Remote Similarity NPC477089
0.6667 Remote Similarity NPC63111
0.6667 Remote Similarity NPC24824
0.6667 Remote Similarity NPC136813
0.6667 Remote Similarity NPC225342
0.6667 Remote Similarity NPC472809
0.6667 Remote Similarity NPC87439
0.6667 Remote Similarity NPC1761
0.6667 Remote Similarity NPC73603
0.6667 Remote Similarity NPC52609
0.663 Remote Similarity NPC98112
0.663 Remote Similarity NPC76266
0.6629 Remote Similarity NPC302584
0.6629 Remote Similarity NPC477122
0.6629 Remote Similarity NPC179517
0.6629 Remote Similarity NPC165904
0.6628 Remote Similarity NPC118266
0.6628 Remote Similarity NPC471480
0.6627 Remote Similarity NPC470241
0.6625 Remote Similarity NPC476317
0.6625 Remote Similarity NPC293223
0.6625 Remote Similarity NPC12740
0.6625 Remote Similarity NPC110461
0.6625 Remote Similarity NPC329626
0.6625 Remote Similarity NPC152017
0.6623 Remote Similarity NPC34834
0.6623 Remote Similarity NPC471781
0.6622 Remote Similarity NPC308844
0.6618 Remote Similarity NPC286752
0.6615 Remote Similarity NPC98284
0.6591 Remote Similarity NPC470734
0.6591 Remote Similarity NPC477917
0.6588 Remote Similarity NPC166279
0.6588 Remote Similarity NPC46320
0.6585 Remote Similarity NPC170561
0.6585 Remote Similarity NPC100906
0.6585 Remote Similarity NPC89128
0.6582 Remote Similarity NPC190859
0.6582 Remote Similarity NPC329090
0.6582 Remote Similarity NPC471525
0.6582 Remote Similarity NPC27395
0.6582 Remote Similarity NPC471659
0.6579 Remote Similarity NPC208999
0.6579 Remote Similarity NPC167527
0.6579 Remote Similarity NPC216460
0.6575 Remote Similarity NPC473508
0.6571 Remote Similarity NPC278550
0.6571 Remote Similarity NPC52012
0.6559 Remote Similarity NPC473154
0.6559 Remote Similarity NPC5358
0.6559 Remote Similarity NPC216260
0.6556 Remote Similarity NPC474792
0.6556 Remote Similarity NPC91654
0.6556 Remote Similarity NPC470923
0.6556 Remote Similarity NPC242419
0.6556 Remote Similarity NPC67398
0.6556 Remote Similarity NPC166346
0.6556 Remote Similarity NPC235126
0.6548 Remote Similarity NPC155521
0.6548 Remote Similarity NPC89555
0.6543 Remote Similarity NPC283619
0.6538 Remote Similarity NPC167706
0.6538 Remote Similarity NPC242001
0.6533 Remote Similarity NPC162309
0.6533 Remote Similarity NPC286669
0.6533 Remote Similarity NPC222366
0.6533 Remote Similarity NPC311736
0.6533 Remote Similarity NPC476039
0.6533 Remote Similarity NPC267027
0.6528 Remote Similarity NPC240506
0.6528 Remote Similarity NPC252809
0.6522 Remote Similarity NPC148163
0.6522 Remote Similarity NPC281590
0.6522 Remote Similarity NPC207617
0.6522 Remote Similarity NPC148216

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470040 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
0.6582 Remote Similarity NPD6924 Approved
0.6582 Remote Similarity NPD6926 Approved
0.6528 Remote Similarity NPD1145 Discontinued
0.6522 Remote Similarity NPD342 Phase 1
0.6438 Remote Similarity NPD368 Approved
0.642 Remote Similarity NPD6933 Approved
0.6395 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6353 Remote Similarity NPD6435 Approved
0.6322 Remote Similarity NPD6082 Clinical (unspecified phase)
0.631 Remote Similarity NPD5790 Clinical (unspecified phase)
0.631 Remote Similarity NPD7509 Discontinued
0.631 Remote Similarity NPD7525 Registered
0.6296 Remote Similarity NPD7339 Approved
0.6296 Remote Similarity NPD6942 Approved
0.6282 Remote Similarity NPD6922 Approved
0.6282 Remote Similarity NPD6923 Approved
0.6279 Remote Similarity NPD6695 Phase 3
0.622 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6207 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6203 Remote Similarity NPD7143 Approved
0.6203 Remote Similarity NPD7144 Approved
0.619 Remote Similarity NPD6929 Approved
0.619 Remote Similarity NPD7645 Phase 2
0.6125 Remote Similarity NPD7151 Approved
0.6125 Remote Similarity NPD7152 Approved
0.6125 Remote Similarity NPD7150 Approved
0.6118 Remote Similarity NPD6931 Approved
0.6118 Remote Similarity NPD4820 Approved
0.6118 Remote Similarity NPD4819 Approved
0.6118 Remote Similarity NPD6930 Phase 2
0.6118 Remote Similarity NPD4822 Approved
0.6118 Remote Similarity NPD4821 Approved
0.6118 Remote Similarity NPD5368 Approved
0.6092 Remote Similarity NPD7154 Phase 3
0.6092 Remote Similarity NPD5362 Discontinued
0.6071 Remote Similarity NPD4268 Approved
0.6071 Remote Similarity NPD4271 Approved
0.6047 Remote Similarity NPD5369 Approved
0.6 Remote Similarity NPD7750 Discontinued
0.6 Remote Similarity NPD7524 Approved
0.6 Remote Similarity NPD4250 Approved
0.6 Remote Similarity NPD4251 Approved
0.5952 Remote Similarity NPD6925 Approved
0.5952 Remote Similarity NPD6932 Approved
0.5952 Remote Similarity NPD5776 Phase 2
0.5941 Remote Similarity NPD6412 Phase 2
0.5926 Remote Similarity NPD4243 Approved
0.5909 Remote Similarity NPD5332 Approved
0.5909 Remote Similarity NPD5331 Approved
0.5909 Remote Similarity NPD4265 Approved
0.5904 Remote Similarity NPD8264 Approved
0.5889 Remote Similarity NPD4249 Approved
0.5882 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6686 Approved
0.5882 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7145 Approved
0.587 Remote Similarity NPD5764 Clinical (unspecified phase)
0.587 Remote Similarity NPD6101 Approved
0.5862 Remote Similarity NPD4790 Discontinued
0.5851 Remote Similarity NPD6399 Phase 3
0.5843 Remote Similarity NPD4786 Approved
0.5814 Remote Similarity NPD6683 Phase 2
0.5806 Remote Similarity NPD7838 Discovery
0.5806 Remote Similarity NPD3168 Discontinued
0.5795 Remote Similarity NPD3667 Approved
0.5795 Remote Similarity NPD4269 Approved
0.5795 Remote Similarity NPD4270 Approved
0.5783 Remote Similarity NPD4785 Approved
0.5783 Remote Similarity NPD4784 Approved
0.5778 Remote Similarity NPD6893 Approved
0.5769 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5747 Remote Similarity NPD7332 Phase 2
0.5747 Remote Similarity NPD7514 Phase 3
0.5745 Remote Similarity NPD7087 Discontinued
0.5745 Remote Similarity NPD6411 Approved
0.5729 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5786 Approved
0.5696 Remote Similarity NPD7331 Phase 2
0.5684 Remote Similarity NPD5778 Approved
0.5684 Remote Similarity NPD5779 Approved
0.5682 Remote Similarity NPD6898 Phase 1
0.5682 Remote Similarity NPD6902 Approved
0.5667 Remote Similarity NPD3666 Approved
0.5667 Remote Similarity NPD3665 Phase 1
0.5667 Remote Similarity NPD3133 Approved
0.5638 Remote Similarity NPD6698 Approved
0.5638 Remote Similarity NPD46 Approved
0.5625 Remote Similarity NPD5282 Discontinued
0.5618 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5612 Remote Similarity NPD6084 Phase 2
0.5612 Remote Similarity NPD6083 Phase 2
0.5604 Remote Similarity NPD5363 Approved

Structure

External Identifiers

PubChem CID   53321984
ChEMBL   CHEMBL1652222
ZINC  

Physicochemical Properties

Molecular Weight:  306.26
ALogP:  2.5553
MLogP:  3.44
XLogP:  6.148
# Rotatable Bonds:  9
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  22

Download Data

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Structure MOL file  
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Similar NPs/Drugs