Natural Product: NPC475690

Natural Product ID:  NPC475690
Common Name:   (3Ar,7Ar)-6-Oxo-2,3,3A,6,7,7A-Hexahydrobenzofuran-3A-Yl Octanoate
IUPAC Name:   [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
Synonyms:  
Molecular Formula:   C16H24O4
Standard InCHIKey:  BHWSIKPOEYXVIC-ZBFHGGJFSA-N
Standard InCHI:  InChI=1S/C16H24O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,14H,2-7,10-12H2,1H3/t14-,16+/m1/s1
Canonical SMILES:  CCCCCCCC(=O)O[C@]12CCO[C@@H]2CC(=O)C=C1
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
NPO33459 cornus controversa Species Cornaceae Eukaryota PMID[3236014]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 0.8 ug/ml 22545792
NPT168 Cell Line P388 Mus musculus IC50 = 0.3 ug/ml 25819096

  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 NPC475690 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
0.9605 High Similarity NPC473981
0.9605 High Similarity NPC473980
0.9474 High Similarity NPC475699
0.8434 Intermediate Similarity NPC475947
0.8313 Intermediate Similarity NPC474252
0.8256 Intermediate Similarity NPC72513
0.8228 Intermediate Similarity NPC476355
0.8171 Intermediate Similarity NPC270126
0.8148 Intermediate Similarity NPC187568
0.8148 Intermediate Similarity NPC41780
0.8046 Intermediate Similarity NPC266957
0.8043 Intermediate Similarity NPC266842
0.8025 Intermediate Similarity NPC123360
0.8025 Intermediate Similarity NPC474197
0.8 Intermediate Similarity NPC140287
0.8 Intermediate Similarity NPC165383
0.8 Intermediate Similarity NPC469692
0.8 Intermediate Similarity NPC318468
0.8 Intermediate Similarity NPC469645
0.7976 Intermediate Similarity NPC471325
0.7976 Intermediate Similarity NPC281949
0.7976 Intermediate Similarity NPC301477
0.7976 Intermediate Similarity NPC275507
0.7976 Intermediate Similarity NPC25684
0.7976 Intermediate Similarity NPC141810
0.7975 Intermediate Similarity NPC163003
0.7952 Intermediate Similarity NPC178277
0.7952 Intermediate Similarity NPC475210
0.7931 Intermediate Similarity NPC279859
0.7931 Intermediate Similarity NPC469483
0.7931 Intermediate Similarity NPC38576
0.7927 Intermediate Similarity NPC476028
0.7927 Intermediate Similarity NPC141789
0.7927 Intermediate Similarity NPC97516
0.7927 Intermediate Similarity NPC171204
0.7912 Intermediate Similarity NPC121825
0.7889 Intermediate Similarity NPC261607
0.7889 Intermediate Similarity NPC111114
0.7889 Intermediate Similarity NPC300312
0.7882 Intermediate Similarity NPC85772
0.7882 Intermediate Similarity NPC173609
0.7857 Intermediate Similarity NPC469920
0.7857 Intermediate Similarity NPC281132
0.7857 Intermediate Similarity NPC223904
0.7841 Intermediate Similarity NPC472007
0.7831 Intermediate Similarity NPC93763
0.7831 Intermediate Similarity NPC267231
0.7831 Intermediate Similarity NPC108816
0.7831 Intermediate Similarity NPC128276
0.7816 Intermediate Similarity NPC473353
0.7816 Intermediate Similarity NPC125290
0.7816 Intermediate Similarity NPC155873
0.7816 Intermediate Similarity NPC470755
0.7791 Intermediate Similarity NPC170286
0.7789 Intermediate Similarity NPC474742
0.7753 Intermediate Similarity NPC469631
0.7753 Intermediate Similarity NPC469653
0.7753 Intermediate Similarity NPC475902
0.7753 Intermediate Similarity NPC471047
0.7753 Intermediate Similarity NPC469628
0.7753 Intermediate Similarity NPC475906
0.7738 Intermediate Similarity NPC472965
0.7738 Intermediate Similarity NPC617
0.7738 Intermediate Similarity NPC63649
0.7738 Intermediate Similarity NPC471299
0.7738 Intermediate Similarity NPC264227
0.7727 Intermediate Similarity NPC472009
0.7727 Intermediate Similarity NPC469910
0.7727 Intermediate Similarity NPC107787
0.7717 Intermediate Similarity NPC167219
0.7717 Intermediate Similarity NPC471147
0.7711 Intermediate Similarity NPC470240
0.7711 Intermediate Similarity NPC65603
0.7711 Intermediate Similarity NPC474278
0.7711 Intermediate Similarity NPC57744
0.7711 Intermediate Similarity NPC476794
0.7708 Intermediate Similarity NPC149371
0.7701 Intermediate Similarity NPC38569
0.7701 Intermediate Similarity NPC158756
0.7701 Intermediate Similarity NPC115786
0.7701 Intermediate Similarity NPC163615
0.7701 Intermediate Similarity NPC159635
0.7692 Intermediate Similarity NPC284185
0.7692 Intermediate Similarity NPC193396
0.7692 Intermediate Similarity NPC123177
0.7692 Intermediate Similarity NPC74103
0.7692 Intermediate Similarity NPC32944
0.7692 Intermediate Similarity NPC70595
0.7692 Intermediate Similarity NPC150978
0.7683 Intermediate Similarity NPC138408
0.7683 Intermediate Similarity NPC193351
0.7683 Intermediate Similarity NPC226669
0.7683 Intermediate Similarity NPC155587
0.7667 Intermediate Similarity NPC78008
0.7654 Intermediate Similarity NPC295633
0.7654 Intermediate Similarity NPC269206
0.7654 Intermediate Similarity NPC58956
0.764 Intermediate Similarity NPC231889
0.7634 Intermediate Similarity NPC475659
0.7629 Intermediate Similarity NPC475871
0.7629 Intermediate Similarity NPC475945
0.7614 Intermediate Similarity NPC177932
0.7614 Intermediate Similarity NPC215364
0.7614 Intermediate Similarity NPC33570
0.7614 Intermediate Similarity NPC261380
0.7614 Intermediate Similarity NPC21471
0.7614 Intermediate Similarity NPC78089
0.7609 Intermediate Similarity NPC162205
0.7609 Intermediate Similarity NPC295204
0.7609 Intermediate Similarity NPC273579
0.7609 Intermediate Similarity NPC288240
0.7604 Intermediate Similarity NPC110443
0.7604 Intermediate Similarity NPC47880
0.7604 Intermediate Similarity NPC128733
0.7604 Intermediate Similarity NPC164598
0.7604 Intermediate Similarity NPC474339
0.7604 Intermediate Similarity NPC46998
0.7604 Intermediate Similarity NPC185141
0.7604 Intermediate Similarity NPC133907
0.7595 Intermediate Similarity NPC470256
0.7595 Intermediate Similarity NPC218477
0.759 Intermediate Similarity NPC235906
0.759 Intermediate Similarity NPC266119
0.7586 Intermediate Similarity NPC477784
0.7586 Intermediate Similarity NPC40746
0.7586 Intermediate Similarity NPC169575
0.7586 Intermediate Similarity NPC477785
0.7586 Intermediate Similarity NPC477786
0.7582 Intermediate Similarity NPC179394
0.7582 Intermediate Similarity NPC253144
0.7582 Intermediate Similarity NPC475748
0.7582 Intermediate Similarity NPC251385
0.7582 Intermediate Similarity NPC144133
0.7582 Intermediate Similarity NPC166554
0.7582 Intermediate Similarity NPC49342
0.7582 Intermediate Similarity NPC51653
0.7582 Intermediate Similarity NPC474232
0.7558 Intermediate Similarity NPC42470
0.7558 Intermediate Similarity NPC475481
0.7558 Intermediate Similarity NPC79277
0.7556 Intermediate Similarity NPC476805
0.7556 Intermediate Similarity NPC475819
0.7556 Intermediate Similarity NPC472008
0.7556 Intermediate Similarity NPC153570
0.7556 Intermediate Similarity NPC476803
0.7553 Intermediate Similarity NPC17585
0.7553 Intermediate Similarity NPC473859
0.7551 Intermediate Similarity NPC474741
0.7551 Intermediate Similarity NPC146731
0.7529 Intermediate Similarity NPC150646
0.7528 Intermediate Similarity NPC475461
0.7528 Intermediate Similarity NPC261721
0.7528 Intermediate Similarity NPC50637
0.7528 Intermediate Similarity NPC305475
0.7527 Intermediate Similarity NPC140543
0.7527 Intermediate Similarity NPC470697
0.7527 Intermediate Similarity NPC473316
0.7527 Intermediate Similarity NPC473330
0.7526 Intermediate Similarity NPC474747
0.75 Intermediate Similarity NPC116177
0.75 Intermediate Similarity NPC476591
0.75 Intermediate Similarity NPC96259
0.75 Intermediate Similarity NPC320630
0.75 Intermediate Similarity NPC7563
0.75 Intermediate Similarity NPC288876
0.75 Intermediate Similarity NPC41856
0.75 Intermediate Similarity NPC477512
0.75 Intermediate Similarity NPC88877
0.75 Intermediate Similarity NPC141193
0.75 Intermediate Similarity NPC199557
0.75 Intermediate Similarity NPC20713
0.75 Intermediate Similarity NPC474760
0.75 Intermediate Similarity NPC472705
0.7474 Intermediate Similarity NPC40812
0.7474 Intermediate Similarity NPC471140
0.7473 Intermediate Similarity NPC151770
0.7473 Intermediate Similarity NPC14901
0.7473 Intermediate Similarity NPC130359
0.7473 Intermediate Similarity NPC166919
0.7473 Intermediate Similarity NPC83423
0.7473 Intermediate Similarity NPC95364
0.7473 Intermediate Similarity NPC142159
0.747 Intermediate Similarity NPC329826
0.747 Intermediate Similarity NPC469414
0.7468 Intermediate Similarity NPC194871
0.7449 Intermediate Similarity NPC475873
0.7447 Intermediate Similarity NPC477922
0.7447 Intermediate Similarity NPC471142
0.7444 Intermediate Similarity NPC473248
0.7444 Intermediate Similarity NPC160138
0.7444 Intermediate Similarity NPC475703
0.7442 Intermediate Similarity NPC302426
0.7442 Intermediate Similarity NPC47653
0.7439 Intermediate Similarity NPC472956
0.7439 Intermediate Similarity NPC474705
0.7439 Intermediate Similarity NPC287878
0.7423 Intermediate Similarity NPC472753
0.7423 Intermediate Similarity NPC264477
0.7423 Intermediate Similarity NPC477511
0.7419 Intermediate Similarity NPC475302

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475690 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
0.7614 Intermediate Similarity NPD1694 Approved
0.7416 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD5785 Approved
0.7273 Intermediate Similarity NPD5209 Approved
0.7263 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5363 Approved
0.7059 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD4225 Approved
0.7021 Intermediate Similarity NPD6698 Approved
0.7021 Intermediate Similarity NPD46 Approved
0.6966 Remote Similarity NPD5369 Approved
0.6944 Remote Similarity NPD7115 Discovery
0.6889 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6889 Remote Similarity NPD4270 Approved
0.6889 Remote Similarity NPD4269 Approved
0.686 Remote Similarity NPD8039 Approved
0.6857 Remote Similarity NPD6371 Approved
0.6854 Remote Similarity NPD4252 Approved
0.679 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6774 Remote Similarity NPD5786 Approved
0.6737 Remote Similarity NPD1695 Approved
0.6633 Remote Similarity NPD5282 Discontinued
0.663 Remote Similarity NPD7154 Phase 3
0.6598 Remote Similarity NPD7983 Approved
0.6535 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6531 Remote Similarity NPD5779 Approved
0.6531 Remote Similarity NPD5778 Approved
0.6517 Remote Similarity NPD4756 Discovery
0.6495 Remote Similarity NPD7838 Discovery
0.6484 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6101 Approved
0.6392 Remote Similarity NPD5370 Suspended
0.6392 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6344 Remote Similarity NPD6435 Approved
0.633 Remote Similarity NPD8413 Clinical (unspecified phase)
0.631 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6304 Remote Similarity NPD4820 Approved
0.6304 Remote Similarity NPD4822 Approved
0.6304 Remote Similarity NPD4819 Approved
0.6304 Remote Similarity NPD4821 Approved
0.6293 Remote Similarity NPD7642 Approved
0.6277 Remote Similarity NPD5362 Discontinued
0.6264 Remote Similarity NPD4271 Approved
0.6264 Remote Similarity NPD4268 Approved
0.6264 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6263 Remote Similarity NPD6411 Approved
0.6263 Remote Similarity NPD5693 Phase 1
0.6262 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6261 Remote Similarity NPD8513 Phase 3
0.6261 Remote Similarity NPD8517 Approved
0.6261 Remote Similarity NPD8515 Approved
0.6261 Remote Similarity NPD8516 Approved
0.625 Remote Similarity NPD6409 Approved
0.625 Remote Similarity NPD5330 Approved
0.625 Remote Similarity NPD7521 Approved
0.625 Remote Similarity NPD6684 Approved
0.625 Remote Similarity NPD7334 Approved
0.625 Remote Similarity NPD4249 Approved
0.625 Remote Similarity NPD7146 Approved
0.6239 Remote Similarity NPD2067 Discontinued
0.6211 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6204 Remote Similarity NPD6686 Approved
0.6186 Remote Similarity NPD4251 Approved
0.6186 Remote Similarity NPD4250 Approved
0.6176 Remote Similarity NPD7839 Suspended
0.6162 Remote Similarity NPD5207 Approved
0.6154 Remote Similarity NPD6648 Approved
0.6145 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6129 Remote Similarity NPD5368 Approved
0.6122 Remote Similarity NPD6903 Approved
0.6122 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5737 Approved
0.6122 Remote Similarity NPD6672 Approved
0.6118 Remote Similarity NPD7331 Phase 2
0.6095 Remote Similarity NPD5344 Discontinued
0.6091 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6078 Remote Similarity NPD5695 Phase 3
0.6078 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5696 Approved
0.604 Remote Similarity NPD6399 Phase 3
0.6036 Remote Similarity NPD2181 Clinical (unspecified phase)
0.602 Remote Similarity NPD3573 Approved
0.6019 Remote Similarity NPD6008 Approved
0.6 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6 Remote Similarity NPD8074 Phase 3
0.5982 Remote Similarity NPD6053 Discontinued
0.5982 Remote Similarity NPD8297 Approved
0.598 Remote Similarity NPD7900 Approved
0.598 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5979 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5963 Remote Similarity NPD5697 Approved
0.5962 Remote Similarity NPD6083 Phase 2
0.5962 Remote Similarity NPD6084 Phase 2
0.5941 Remote Similarity NPD7637 Suspended
0.5941 Remote Similarity NPD5694 Approved
0.593 Remote Similarity NPD3704 Approved
0.5918 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5913 Remote Similarity NPD7500 Approved
0.5909 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5909 Remote Similarity NPD6881 Approved
0.5909 Remote Similarity NPD6899 Approved
0.59 Remote Similarity NPD6080 Approved
0.59 Remote Similarity NPD6673 Approved
0.59 Remote Similarity NPD6904 Approved
0.5897 Remote Similarity NPD6319 Approved
0.5893 Remote Similarity NPD6649 Approved
0.5893 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5893 Remote Similarity NPD6650 Approved
0.5882 Remote Similarity NPD7829 Approved
0.5882 Remote Similarity NPD3197 Phase 1
0.5882 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7830 Approved
0.5856 Remote Similarity NPD6014 Approved
0.5856 Remote Similarity NPD6013 Approved
0.5856 Remote Similarity NPD6012 Approved
0.5842 Remote Similarity NPD5692 Phase 3
0.5833 Remote Similarity NPD7492 Approved
0.5833 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5825 Remote Similarity NPD7748 Approved
0.5825 Remote Similarity NPD6001 Approved
0.5814 Remote Similarity NPD7341 Phase 2
0.581 Remote Similarity NPD7902 Approved
0.5804 Remote Similarity NPD7102 Approved
0.5804 Remote Similarity NPD7290 Approved
0.5804 Remote Similarity NPD6883 Approved
0.58 Remote Similarity NPD5208 Approved
0.5785 Remote Similarity NPD6616 Approved
0.5784 Remote Similarity NPD6050 Approved
0.5784 Remote Similarity NPD5284 Approved
0.5784 Remote Similarity NPD5281 Approved
0.5773 Remote Similarity NPD6110 Phase 1
0.5773 Remote Similarity NPD5332 Approved
0.5773 Remote Similarity NPD5331 Approved
0.5769 Remote Similarity NPD28 Approved
0.5769 Remote Similarity NPD29 Approved
0.5769 Remote Similarity NPD5210 Approved
0.5769 Remote Similarity NPD4629 Approved
0.5766 Remote Similarity NPD6011 Approved
0.5763 Remote Similarity NPD6054 Approved
0.5758 Remote Similarity NPD6422 Discontinued
0.5755 Remote Similarity NPD7638 Approved
0.5752 Remote Similarity NPD8130 Phase 1
0.5752 Remote Similarity NPD6869 Approved
0.5752 Remote Similarity NPD6617 Approved
0.5752 Remote Similarity NPD6847 Approved
0.5743 Remote Similarity NPD6051 Approved
0.5738 Remote Similarity NPD7078 Approved
0.5729 Remote Similarity NPD4790 Discontinued
0.5727 Remote Similarity NPD6675 Approved
0.5727 Remote Similarity NPD5739 Approved
0.5727 Remote Similarity NPD7128 Approved
0.5727 Remote Similarity NPD6402 Approved
0.5714 Remote Similarity NPD2182 Approved
0.5714 Remote Similarity NPD6372 Approved
0.5714 Remote Similarity NPD8444 Approved
0.5714 Remote Similarity NPD6016 Approved
0.5714 Remote Similarity NPD6015 Approved
0.5714 Remote Similarity NPD6373 Approved
0.5714 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5703 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6882 Approved
0.5701 Remote Similarity NPD7639 Approved
0.5701 Remote Similarity NPD7640 Approved
0.5691 Remote Similarity NPD7736 Approved
0.5688 Remote Similarity NPD6647 Phase 2
0.568 Remote Similarity NPD7260 Phase 2
0.5676 Remote Similarity NPD5701 Approved
0.5667 Remote Similarity NPD5988 Approved
0.5667 Remote Similarity NPD6370 Approved
0.5657 Remote Similarity NPD1696 Phase 3
0.5656 Remote Similarity NPD8451 Approved
0.5652 Remote Similarity NPD4632 Approved
0.5631 Remote Similarity NPD7515 Phase 2
0.5625 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4695 Discontinued
0.5625 Remote Similarity NPD7320 Approved
0.5625 Remote Similarity NPD3172 Approved
0.5619 Remote Similarity NPD5654 Approved
0.5614 Remote Similarity NPD2204 Approved
0.561 Remote Similarity NPD8448 Approved
0.56 Remote Similarity NPD3618 Phase 1
0.56 Remote Similarity NPD6098 Approved
0.56 Remote Similarity NPD4623 Approved
0.56 Remote Similarity NPD4519 Discontinued

Structure

External Identifiers

PubChem CID   44567073
ChEMBL   CHEMBL511706
ZINC  

Physicochemical Properties

Molecular Weight:  280.17
ALogP:  -2.0787
MLogP:  2.78
XLogP:  2.993
# Rotatable Bonds:  9
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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