Natural Product: NPC474617

Natural Product ID:  NPC474617
Common Name:   5,6-Diacetoxy-2-Methyl-2-(4',8',12'-Trimethyltridecyl)Cromane
IUPAC Name:   [5-acetyloxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
Synonyms:  
Molecular Formula:   C30H48O5
Standard InCHIKey:  UMAREZNRIXLEAC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C30H48O5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-30(7)20-18-26-27(35-30)16-17-28(33-24(5)31)29(26)34-25(6)32/h16-17,21-23H,8-15,18-20H2,1-7H3
Canonical SMILES:  CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)ccc(c2OC(=O)C)OC(=O)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
NPO27847 Suillus granulatus Species Suillaceae Eukaryota PMID[1294697]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 = 1.1 ug/ml PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 0.9 ug/ml 20070106
NPT168 Cell Line P388 Mus musculus IC50 = 0.7 ug/ml 20185316

  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 NPC474617 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
0.9677 High Similarity NPC474636
0.952 High Similarity NPC474616
0.944 High Similarity NPC474821
0.944 High Similarity NPC474670
0.936 High Similarity NPC474632
0.9313 High Similarity NPC474530
0.9313 High Similarity NPC474540
0.9313 High Similarity NPC474521
0.9167 High Similarity NPC476171
0.9077 High Similarity NPC474635
0.9008 High Similarity NPC474810
0.8955 High Similarity NPC270256
0.8947 High Similarity NPC286843
0.8939 High Similarity NPC474600
0.8931 High Similarity NPC319969
0.8872 High Similarity NPC311430
0.8872 High Similarity NPC234865
0.8872 High Similarity NPC224941
0.8872 High Similarity NPC252095
0.8864 High Similarity NPC36437
0.8864 High Similarity NPC241341
0.8864 High Similarity NPC233018
0.8855 High Similarity NPC147317
0.8855 High Similarity NPC142530
0.8846 High Similarity NPC27239
0.8846 High Similarity NPC123127
0.8788 High Similarity NPC137669
0.8779 High Similarity NPC476399
0.8779 High Similarity NPC244799
0.8779 High Similarity NPC240722
0.8777 High Similarity NPC475872
0.8769 High Similarity NPC474623
0.8769 High Similarity NPC474651
0.8722 High Similarity NPC472522
0.871 High Similarity NPC471503
0.871 High Similarity NPC471498
0.8667 High Similarity NPC167517
0.8657 High Similarity NPC147030
0.8657 High Similarity NPC309953
0.8643 High Similarity NPC475896
0.864 High Similarity NPC474612
0.8636 High Similarity NPC307042
0.8636 High Similarity NPC79184
0.8636 High Similarity NPC19242
0.8626 High Similarity NPC210674
0.8603 High Similarity NPC105493
0.8594 High Similarity NPC194626
0.8593 High Similarity NPC472521
0.8571 High Similarity NPC292256
0.8551 High Similarity NPC300611
0.854 High Similarity NPC164148
0.854 High Similarity NPC43500
0.8519 High Similarity NPC474478
0.8511 High Similarity NPC205361
0.8504 High Similarity NPC473290
0.8504 High Similarity NPC471504
0.8496 Intermediate Similarity NPC220935
0.8485 Intermediate Similarity NPC31707
0.8456 Intermediate Similarity NPC73071
0.8456 Intermediate Similarity NPC195022
0.8456 Intermediate Similarity NPC240915
0.844 Intermediate Similarity NPC125617
0.8429 Intermediate Similarity NPC34245
0.8429 Intermediate Similarity NPC110067
0.8429 Intermediate Similarity NPC7439
0.8429 Intermediate Similarity NPC138212
0.8429 Intermediate Similarity NPC256555
0.8429 Intermediate Similarity NPC91492
0.8425 Intermediate Similarity NPC308217
0.8417 Intermediate Similarity NPC279851
0.8417 Intermediate Similarity NPC472520
0.8409 Intermediate Similarity NPC189248
0.8409 Intermediate Similarity NPC194841
0.8409 Intermediate Similarity NPC202904
0.8406 Intermediate Similarity NPC19869
0.8394 Intermediate Similarity NPC82271
0.8394 Intermediate Similarity NPC126682
0.8394 Intermediate Similarity NPC173660
0.8382 Intermediate Similarity NPC309744
0.837 Intermediate Similarity NPC123954
0.8358 Intermediate Similarity NPC237169
0.8358 Intermediate Similarity NPC470624
0.8357 Intermediate Similarity NPC469564
0.8333 Intermediate Similarity NPC139548
0.8333 Intermediate Similarity NPC76336
0.8333 Intermediate Similarity NPC95162
0.8333 Intermediate Similarity NPC20796
0.8333 Intermediate Similarity NPC52086
0.8333 Intermediate Similarity NPC127604
0.8333 Intermediate Similarity NPC276490
0.8333 Intermediate Similarity NPC865
0.8333 Intermediate Similarity NPC20511
0.8333 Intermediate Similarity NPC148835
0.8333 Intermediate Similarity NPC476006
0.8333 Intermediate Similarity NPC112596
0.8322 Intermediate Similarity NPC170239
0.8322 Intermediate Similarity NPC15577
0.8322 Intermediate Similarity NPC137352
0.8322 Intermediate Similarity NPC97937
0.8322 Intermediate Similarity NPC183083
0.8322 Intermediate Similarity NPC275125
0.8321 Intermediate Similarity NPC327382
0.8321 Intermediate Similarity NPC140521
0.8321 Intermediate Similarity NPC471909
0.8321 Intermediate Similarity NPC471625
0.8321 Intermediate Similarity NPC472424
0.8321 Intermediate Similarity NPC86892
0.8321 Intermediate Similarity NPC281241
0.8309 Intermediate Similarity NPC207002
0.8309 Intermediate Similarity NPC133956
0.8309 Intermediate Similarity NPC318400
0.8309 Intermediate Similarity NPC269528
0.8309 Intermediate Similarity NPC167111
0.8309 Intermediate Similarity NPC471910
0.8309 Intermediate Similarity NPC296624
0.8309 Intermediate Similarity NPC277021
0.8298 Intermediate Similarity NPC230157
0.8298 Intermediate Similarity NPC236419
0.8296 Intermediate Similarity NPC82503
0.8295 Intermediate Similarity NPC267064
0.8295 Intermediate Similarity NPC472596
0.8284 Intermediate Similarity NPC153547
0.8273 Intermediate Similarity NPC25966
0.8273 Intermediate Similarity NPC127218
0.8273 Intermediate Similarity NPC319647
0.8273 Intermediate Similarity NPC13067
0.8273 Intermediate Similarity NPC245207
0.8273 Intermediate Similarity NPC471388
0.8268 Intermediate Similarity NPC52464
0.8268 Intermediate Similarity NPC304208
0.8261 Intermediate Similarity NPC471630
0.8261 Intermediate Similarity NPC55615
0.8261 Intermediate Similarity NPC149320
0.8261 Intermediate Similarity NPC128529
0.8261 Intermediate Similarity NPC283019
0.8261 Intermediate Similarity NPC160727
0.8261 Intermediate Similarity NPC476455
0.8261 Intermediate Similarity NPC143895
0.8261 Intermediate Similarity NPC177281
0.8261 Intermediate Similarity NPC471719
0.8258 Intermediate Similarity NPC249836
0.8258 Intermediate Similarity NPC471828
0.8258 Intermediate Similarity NPC471827
0.8248 Intermediate Similarity NPC127888
0.8248 Intermediate Similarity NPC287182
0.8248 Intermediate Similarity NPC74655
0.8248 Intermediate Similarity NPC164269
0.8248 Intermediate Similarity NPC18804
0.8248 Intermediate Similarity NPC260265
0.8248 Intermediate Similarity NPC166672
0.8248 Intermediate Similarity NPC7163
0.8248 Intermediate Similarity NPC267412
0.8248 Intermediate Similarity NPC195343
0.8248 Intermediate Similarity NPC100986
0.8248 Intermediate Similarity NPC319859
0.8248 Intermediate Similarity NPC47163
0.8248 Intermediate Similarity NPC84894
0.8248 Intermediate Similarity NPC198381
0.8244 Intermediate Similarity NPC279379
0.8231 Intermediate Similarity NPC477886
0.8227 Intermediate Similarity NPC80326
0.8227 Intermediate Similarity NPC323126
0.8227 Intermediate Similarity NPC174522
0.8222 Intermediate Similarity NPC224157
0.8222 Intermediate Similarity NPC192687
0.8214 Intermediate Similarity NPC27495
0.8209 Intermediate Similarity NPC63179
0.8209 Intermediate Similarity NPC266691
0.8207 Intermediate Similarity NPC176903
0.8207 Intermediate Similarity NPC30688
0.8207 Intermediate Similarity NPC113790
0.8201 Intermediate Similarity NPC103976
0.8201 Intermediate Similarity NPC474282
0.8201 Intermediate Similarity NPC176051
0.8201 Intermediate Similarity NPC326797
0.8201 Intermediate Similarity NPC102904
0.8201 Intermediate Similarity NPC107551
0.8201 Intermediate Similarity NPC38874
0.8195 Intermediate Similarity NPC471826
0.8195 Intermediate Similarity NPC244364
0.8188 Intermediate Similarity NPC201357
0.8188 Intermediate Similarity NPC134968
0.8188 Intermediate Similarity NPC255147
0.8188 Intermediate Similarity NPC281521
0.8182 Intermediate Similarity NPC78446
0.8182 Intermediate Similarity NPC476450
0.8175 Intermediate Similarity NPC26673
0.8175 Intermediate Similarity NPC263064
0.8168 Intermediate Similarity NPC261661
0.8168 Intermediate Similarity NPC288238
0.8163 Intermediate Similarity NPC198615
0.8162 Intermediate Similarity NPC474238
0.8162 Intermediate Similarity NPC469907
0.8156 Intermediate Similarity NPC300798
0.8156 Intermediate Similarity NPC58137
0.8156 Intermediate Similarity NPC471389
0.8151 Intermediate Similarity NPC205727
0.8151 Intermediate Similarity NPC120426
0.8151 Intermediate Similarity NPC21184
0.8151 Intermediate Similarity NPC294522

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474617 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
0.7945 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7868 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7846 Intermediate Similarity NPD7644 Approved
0.7838 Intermediate Similarity NPD1653 Approved
0.7836 Intermediate Similarity NPD4749 Approved
0.7829 Intermediate Similarity NPD6671 Approved
0.7724 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD1613 Approved
0.7687 Intermediate Similarity NPD422 Phase 1
0.7687 Intermediate Similarity NPD1611 Approved
0.7626 Intermediate Similarity NPD3027 Phase 3
0.7612 Intermediate Similarity NPD3496 Discontinued
0.7609 Intermediate Similarity NPD3018 Phase 2
0.7571 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD5283 Phase 1
0.7535 Intermediate Similarity NPD5124 Phase 1
0.7535 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4625 Phase 3
0.75 Intermediate Similarity NPD2981 Phase 2
0.7485 Intermediate Similarity NPD7549 Discontinued
0.7467 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD5535 Approved
0.7453 Intermediate Similarity NPD5844 Phase 1
0.7452 Intermediate Similarity NPD5494 Approved
0.745 Intermediate Similarity NPD7837 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD6100 Approved
0.7448 Intermediate Similarity NPD6099 Approved
0.7447 Intermediate Similarity NPD7985 Registered
0.7445 Intermediate Similarity NPD2983 Phase 2
0.7445 Intermediate Similarity NPD2982 Phase 2
0.7429 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD4908 Phase 1
0.7419 Intermediate Similarity NPD3817 Phase 2
0.7415 Intermediate Similarity NPD1652 Phase 2
0.7413 Intermediate Similarity NPD447 Suspended
0.7407 Intermediate Similarity NPD17 Approved
0.7357 Intermediate Similarity NPD2237 Approved
0.7355 Intermediate Similarity NPD2801 Approved
0.7324 Intermediate Similarity NPD1296 Phase 2
0.7324 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD3705 Approved
0.7299 Intermediate Similarity NPD1610 Phase 2
0.7296 Intermediate Similarity NPD7199 Phase 2
0.729 Intermediate Similarity NPD1934 Approved
0.7279 Intermediate Similarity NPD5763 Approved
0.7279 Intermediate Similarity NPD5762 Approved
0.7266 Intermediate Similarity NPD6696 Suspended
0.7261 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD7095 Approved
0.7246 Intermediate Similarity NPD1608 Approved
0.7244 Intermediate Similarity NPD1465 Phase 2
0.7241 Intermediate Similarity NPD2653 Approved
0.7234 Intermediate Similarity NPD2861 Phase 2
0.7233 Intermediate Similarity NPD5677 Discontinued
0.7222 Intermediate Similarity NPD4060 Phase 1
0.7214 Intermediate Similarity NPD3266 Approved
0.7214 Intermediate Similarity NPD2797 Approved
0.7214 Intermediate Similarity NPD3267 Approved
0.7206 Intermediate Similarity NPD5585 Approved
0.7205 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD9697 Approved
0.7179 Intermediate Similarity NPD37 Approved
0.7174 Intermediate Similarity NPD1091 Approved
0.7172 Intermediate Similarity NPD1933 Approved
0.717 Intermediate Similarity NPD919 Approved
0.7163 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1778 Approved
0.7152 Intermediate Similarity NPD4965 Approved
0.7152 Intermediate Similarity NPD4967 Phase 2
0.7152 Intermediate Similarity NPD4966 Approved
0.7143 Intermediate Similarity NPD3748 Approved
0.7134 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD7340 Approved
0.7095 Intermediate Similarity NPD3539 Phase 1
0.7089 Intermediate Similarity NPD5402 Approved
0.7089 Intermediate Similarity NPD5353 Approved
0.7086 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3268 Approved
0.708 Intermediate Similarity NPD5691 Approved
0.7075 Intermediate Similarity NPD7097 Phase 1
0.7075 Intermediate Similarity NPD6111 Discontinued
0.7067 Intermediate Similarity NPD6674 Discontinued
0.7063 Intermediate Similarity NPD6234 Discontinued
0.7063 Intermediate Similarity NPD6832 Phase 2
0.7059 Intermediate Similarity NPD5536 Phase 2
0.7055 Intermediate Similarity NPD6355 Discontinued
0.7047 Intermediate Similarity NPD3540 Phase 1
0.7039 Intermediate Similarity NPD7124 Phase 2
0.7025 Intermediate Similarity NPD7819 Suspended
0.7025 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD3225 Approved
0.702 Intermediate Similarity NPD4110 Phase 3
0.702 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD3647 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD7473 Discontinued
0.7007 Intermediate Similarity NPD6653 Approved
0.7007 Intermediate Similarity NPD1548 Phase 1
0.7006 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.6993 Remote Similarity NPD6799 Approved
0.6993 Remote Similarity NPD1511 Approved
0.6988 Remote Similarity NPD7074 Phase 3
0.6987 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6987 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6986 Remote Similarity NPD4307 Phase 2
0.698 Remote Similarity NPD6032 Approved
0.6975 Remote Similarity NPD1247 Approved
0.697 Remote Similarity NPD7228 Approved
0.6966 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6964 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6951 Remote Similarity NPD6166 Phase 2
0.6951 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6951 Remote Similarity NPD6168 Clinical (unspecified phase)
0.695 Remote Similarity NPD4359 Approved
0.6948 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6947 Remote Similarity NPD1358 Approved
0.694 Remote Similarity NPD7843 Approved
0.6939 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6937 Remote Similarity NPD3882 Suspended
0.6933 Remote Similarity NPD1375 Discontinued
0.6933 Remote Similarity NPD6232 Discontinued
0.6928 Remote Similarity NPD7054 Approved
0.6923 Remote Similarity NPD3687 Approved
0.6923 Remote Similarity NPD3686 Approved
0.6918 Remote Similarity NPD8032 Phase 2
0.6918 Remote Similarity NPD6233 Phase 2
0.6913 Remote Similarity NPD7033 Discontinued
0.6913 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6913 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6912 Remote Similarity NPD7157 Approved
0.6908 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6908 Remote Similarity NPD7466 Approved
0.6908 Remote Similarity NPD3750 Approved
0.6906 Remote Similarity NPD4626 Approved
0.6903 Remote Similarity NPD1512 Approved
0.6901 Remote Similarity NPD8651 Approved
0.6894 Remote Similarity NPD7075 Discontinued
0.6894 Remote Similarity NPD2684 Approved
0.6889 Remote Similarity NPD1398 Phase 1
0.6887 Remote Similarity NPD970 Clinical (unspecified phase)
0.6886 Remote Similarity NPD7472 Approved
0.6883 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6871 Remote Similarity NPD8127 Discontinued
0.687 Remote Similarity NPD3134 Approved
0.6867 Remote Similarity NPD2935 Discontinued
0.6867 Remote Similarity NPD2796 Approved
0.6866 Remote Similarity NPD228 Approved
0.6859 Remote Similarity NPD920 Approved
0.6855 Remote Similarity NPD3382 Approved
0.6855 Remote Similarity NPD3383 Approved
0.6855 Remote Similarity NPD3384 Approved
0.6849 Remote Similarity NPD6798 Discontinued
0.6848 Remote Similarity NPD4481 Phase 3
0.6846 Remote Similarity NPD2200 Suspended
0.6842 Remote Similarity NPD1243 Approved
0.6842 Remote Similarity NPD4750 Phase 3
0.6839 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6839 Remote Similarity NPD3146 Approved
0.6835 Remote Similarity NPD6599 Discontinued
0.6829 Remote Similarity NPD7229 Phase 3
0.6828 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6005 Phase 3
0.6821 Remote Similarity NPD6004 Phase 3
0.6821 Remote Similarity NPD7266 Discontinued
0.6821 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6002 Phase 3
0.6818 Remote Similarity NPD290 Approved
0.6815 Remote Similarity NPD4210 Discontinued
0.6812 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6805 Remote Similarity NPD7240 Approved
0.68 Remote Similarity NPD4308 Phase 3
0.6797 Remote Similarity NPD3892 Phase 2
0.6788 Remote Similarity NPD3926 Phase 2
0.6788 Remote Similarity NPD5242 Approved
0.6783 Remote Similarity NPD2922 Phase 1
0.678 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6776 Remote Similarity NPD2424 Discontinued
0.6774 Remote Similarity NPD5297 Approved
0.6774 Remote Similarity NPD1774 Approved
0.677 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6766 Remote Similarity NPD3818 Discontinued
0.6765 Remote Similarity NPD7808 Phase 3
0.6763 Remote Similarity NPD7533 Approved
0.6763 Remote Similarity NPD7534 Approved
0.6761 Remote Similarity NPD9717 Approved
0.6757 Remote Similarity NPD4140 Approved
0.6755 Remote Similarity NPD1551 Phase 2
0.6753 Remote Similarity NPD2219 Phase 1
0.6752 Remote Similarity NPD5403 Approved
0.675 Remote Similarity NPD6801 Discontinued
0.6746 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6736 Remote Similarity NPD987 Approved
0.6732 Remote Similarity NPD5177 Phase 3
0.6732 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6731 Remote Similarity NPD5401 Approved

Structure

External Identifiers

PubChem CID   10074244
ChEMBL   CHEMBL476893
ZINC  

Physicochemical Properties

Molecular Weight:  488.35
ALogP:  1.6654
MLogP:  4.21
XLogP:  11.119
# Rotatable Bonds:  23
Polar Surface Area:  61.83
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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