Natural Product: NPC471241

Natural Product ID:  NPC471241
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H30O6
Standard InCHIKey:  HZXNJXNYQASOMR-IPJVHAIESA-N
Standard InCHI:  InChI=1S/C20H30O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h9-15,21-23,25H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,14-,15+,18-,19+,20+/m1/s1
Canonical SMILES:  C[C@@H]1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@@]1(O)OC(=O)[C@@]23CCCC([C@H]2[C@@H]1O)(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
NPO17800 Isodon rosthornii Species Lamiaceae Eukaryota Aerial parts PMID[23819871]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 7911157
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM 12217376
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 23398362
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM DrugMatrix in vivo data: Biochemistry
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 10000 nM 16643028
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 25000 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 NPC471241 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
0.9167 High Similarity NPC470172
0.9072 High Similarity NPC471253
0.9072 High Similarity NPC473406
0.8947 High Similarity NPC472273
0.8878 High Similarity NPC107385
0.8788 High Similarity NPC100078
0.8776 High Similarity NPC471254
0.8723 High Similarity NPC476189
0.871 High Similarity NPC77756
0.87 High Similarity NPC166079
0.86 High Similarity NPC470167
0.8586 High Similarity NPC244969
0.8586 High Similarity NPC213528
0.8558 High Similarity NPC477489
0.8542 High Similarity NPC215570
0.8526 High Similarity NPC161035
0.8515 High Similarity NPC306776
0.8485 Intermediate Similarity NPC178853
0.8478 Intermediate Similarity NPC471240
0.8478 Intermediate Similarity NPC472272
0.8462 Intermediate Similarity NPC469824
0.8462 Intermediate Similarity NPC56025
0.8454 Intermediate Similarity NPC116683
0.8454 Intermediate Similarity NPC475785
0.8431 Intermediate Similarity NPC203974
0.8396 Intermediate Similarity NPC79193
0.8387 Intermediate Similarity NPC470920
0.8387 Intermediate Similarity NPC239938
0.8384 Intermediate Similarity NPC20028
0.8384 Intermediate Similarity NPC41843
0.8367 Intermediate Similarity NPC472145
0.8365 Intermediate Similarity NPC471093
0.8351 Intermediate Similarity NPC305808
0.835 Intermediate Similarity NPC63841
0.8333 Intermediate Similarity NPC215408
0.8317 Intermediate Similarity NPC34562
0.8316 Intermediate Similarity NPC18536
0.8316 Intermediate Similarity NPC50443
0.8302 Intermediate Similarity NPC97002
0.83 Intermediate Similarity NPC477172
0.8286 Intermediate Similarity NPC29505
0.8283 Intermediate Similarity NPC472144
0.8283 Intermediate Similarity NPC253995
0.8269 Intermediate Similarity NPC228190
0.8269 Intermediate Similarity NPC236753
0.8269 Intermediate Similarity NPC208333
0.8269 Intermediate Similarity NPC227879
0.8265 Intermediate Similarity NPC476728
0.8265 Intermediate Similarity NPC193785
0.8265 Intermediate Similarity NPC475765
0.8252 Intermediate Similarity NPC186054
0.8247 Intermediate Similarity NPC477495
0.8247 Intermediate Similarity NPC470424
0.8247 Intermediate Similarity NPC470423
0.8242 Intermediate Similarity NPC121121
0.8229 Intermediate Similarity NPC474065
0.8229 Intermediate Similarity NPC52756
0.8218 Intermediate Similarity NPC80191
0.8218 Intermediate Similarity NPC310031
0.8208 Intermediate Similarity NPC477492
0.8173 Intermediate Similarity NPC472079
0.8173 Intermediate Similarity NPC475319
0.8173 Intermediate Similarity NPC471094
0.8173 Intermediate Similarity NPC469984
0.8173 Intermediate Similarity NPC473410
0.8173 Intermediate Similarity NPC92890
0.8173 Intermediate Similarity NPC202898
0.8173 Intermediate Similarity NPC469826
0.8173 Intermediate Similarity NPC55973
0.8172 Intermediate Similarity NPC266651
0.8148 Intermediate Similarity NPC475490
0.8144 Intermediate Similarity NPC122083
0.8144 Intermediate Similarity NPC211845
0.8144 Intermediate Similarity NPC256104
0.8144 Intermediate Similarity NPC182740
0.8131 Intermediate Similarity NPC471252
0.8125 Intermediate Similarity NPC185529
0.8125 Intermediate Similarity NPC472146
0.8119 Intermediate Similarity NPC259654
0.8119 Intermediate Similarity NPC298266
0.8113 Intermediate Similarity NPC473062
0.8113 Intermediate Similarity NPC213320
0.8095 Intermediate Similarity NPC94086
0.8095 Intermediate Similarity NPC102741
0.8095 Intermediate Similarity NPC473817
0.8095 Intermediate Similarity NPC233433
0.8095 Intermediate Similarity NPC92297
0.8095 Intermediate Similarity NPC273002
0.8095 Intermediate Similarity NPC220836
0.8081 Intermediate Similarity NPC235109
0.8081 Intermediate Similarity NPC156377
0.8081 Intermediate Similarity NPC296936
0.8077 Intermediate Similarity NPC471461
0.8077 Intermediate Similarity NPC471474
0.8077 Intermediate Similarity NPC67745
0.8073 Intermediate Similarity NPC179429
0.8065 Intermediate Similarity NPC473299
0.8065 Intermediate Similarity NPC291310
0.8058 Intermediate Similarity NPC88469
0.8058 Intermediate Similarity NPC469827
0.8041 Intermediate Similarity NPC475878
0.8037 Intermediate Similarity NPC473397
0.8037 Intermediate Similarity NPC474927
0.8037 Intermediate Similarity NPC473352
0.8021 Intermediate Similarity NPC473472
0.8021 Intermediate Similarity NPC200580
0.8019 Intermediate Similarity NPC473324
0.8019 Intermediate Similarity NPC85391
0.8019 Intermediate Similarity NPC137104
0.8019 Intermediate Similarity NPC320383
0.8019 Intermediate Similarity NPC474786
0.8 Intermediate Similarity NPC230888
0.8 Intermediate Similarity NPC189663
0.8 Intermediate Similarity NPC470591
0.8 Intermediate Similarity NPC89860
0.7981 Intermediate Similarity NPC307660
0.7981 Intermediate Similarity NPC56656
0.7981 Intermediate Similarity NPC130511
0.798 Intermediate Similarity NPC82633
0.798 Intermediate Similarity NPC57964
0.798 Intermediate Similarity NPC94582
0.798 Intermediate Similarity NPC287354
0.798 Intermediate Similarity NPC62407
0.7979 Intermediate Similarity NPC273290
0.7979 Intermediate Similarity NPC473350
0.7979 Intermediate Similarity NPC232044
0.7963 Intermediate Similarity NPC132668
0.7961 Intermediate Similarity NPC139347
0.7957 Intermediate Similarity NPC259173
0.7944 Intermediate Similarity NPC122339
0.7938 Intermediate Similarity NPC223143
0.7938 Intermediate Similarity NPC470114
0.7925 Intermediate Similarity NPC131903
0.7925 Intermediate Similarity NPC252679
0.7925 Intermediate Similarity NPC240125
0.7925 Intermediate Similarity NPC91583
0.7925 Intermediate Similarity NPC274827
0.7925 Intermediate Similarity NPC469825
0.7925 Intermediate Similarity NPC118721
0.7921 Intermediate Similarity NPC211087
0.7917 Intermediate Similarity NPC476379
0.7917 Intermediate Similarity NPC236459
0.7917 Intermediate Similarity NPC476435
0.7917 Intermediate Similarity NPC281004
0.7912 Intermediate Similarity NPC80891
0.7912 Intermediate Similarity NPC201276
0.7909 Intermediate Similarity NPC473304
0.7909 Intermediate Similarity NPC470171
0.79 Intermediate Similarity NPC256227
0.79 Intermediate Similarity NPC163685
0.7895 Intermediate Similarity NPC476727
0.7895 Intermediate Similarity NPC248216
0.7895 Intermediate Similarity NPC80700
0.7895 Intermediate Similarity NPC476726
0.789 Intermediate Similarity NPC470116
0.789 Intermediate Similarity NPC243354
0.789 Intermediate Similarity NPC470115
0.7885 Intermediate Similarity NPC301787
0.7885 Intermediate Similarity NPC327093
0.7879 Intermediate Similarity NPC247877
0.7879 Intermediate Similarity NPC151214
0.7879 Intermediate Similarity NPC309127
0.7879 Intermediate Similarity NPC191915
0.7872 Intermediate Similarity NPC227260
0.7872 Intermediate Similarity NPC473336
0.7872 Intermediate Similarity NPC471044
0.787 Intermediate Similarity NPC243572
0.787 Intermediate Similarity NPC471245
0.787 Intermediate Similarity NPC473303
0.7864 Intermediate Similarity NPC31085
0.7864 Intermediate Similarity NPC177701
0.7857 Intermediate Similarity NPC149966
0.7857 Intermediate Similarity NPC5632
0.7857 Intermediate Similarity NPC293609
0.785 Intermediate Similarity NPC471476
0.7849 Intermediate Similarity NPC61107
0.7849 Intermediate Similarity NPC154043
0.7849 Intermediate Similarity NPC289486
0.7849 Intermediate Similarity NPC317066
0.7849 Intermediate Similarity NPC202688
0.7849 Intermediate Similarity NPC60018
0.7843 Intermediate Similarity NPC470030
0.7835 Intermediate Similarity NPC56962
0.7835 Intermediate Similarity NPC102725
0.7835 Intermediate Similarity NPC471459
0.7835 Intermediate Similarity NPC24705
0.7835 Intermediate Similarity NPC67653
0.783 Intermediate Similarity NPC88744
0.7826 Intermediate Similarity NPC470609
0.7826 Intermediate Similarity NPC477851
0.7822 Intermediate Similarity NPC210157
0.7818 Intermediate Similarity NPC88945
0.7818 Intermediate Similarity NPC229752
0.7812 Intermediate Similarity NPC263802
0.781 Intermediate Similarity NPC222833
0.7802 Intermediate Similarity NPC224802
0.7802 Intermediate Similarity NPC34046
0.7802 Intermediate Similarity NPC324700
0.7802 Intermediate Similarity NPC80089
0.7802 Intermediate Similarity NPC171426

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471241 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
0.8235 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7802 Intermediate Similarity NPD6118 Approved
0.7802 Intermediate Similarity NPD6697 Approved
0.7802 Intermediate Similarity NPD6114 Approved
0.7802 Intermediate Similarity NPD6115 Approved
0.7692 Intermediate Similarity NPD6116 Phase 1
0.7596 Intermediate Similarity NPD1700 Approved
0.7582 Intermediate Similarity NPD6117 Approved
0.7473 Intermediate Similarity NPD3702 Approved
0.7473 Intermediate Similarity NPD3703 Phase 2
0.7447 Intermediate Similarity NPD6928 Phase 2
0.7426 Intermediate Similarity NPD8171 Discontinued
0.7373 Intermediate Similarity NPD7507 Approved
0.7363 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD8133 Approved
0.7273 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6940 Discontinued
0.719 Intermediate Similarity NPD7319 Approved
0.7182 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD8034 Phase 2
0.7157 Intermediate Similarity NPD8035 Phase 2
0.713 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD6412 Phase 2
0.7018 Intermediate Similarity NPD4632 Approved
0.6983 Remote Similarity NPD6009 Approved
0.6967 Remote Similarity NPD7736 Approved
0.6957 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6957 Remote Similarity NPD5777 Approved
0.6957 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6949 Remote Similarity NPD6319 Approved
0.6923 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3698 Phase 2
0.69 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6864 Remote Similarity NPD7516 Approved
0.686 Remote Similarity NPD7492 Approved
0.6848 Remote Similarity NPD4244 Approved
0.6848 Remote Similarity NPD4245 Approved
0.6847 Remote Similarity NPD6402 Approved
0.6847 Remote Similarity NPD5739 Approved
0.6847 Remote Similarity NPD7128 Approved
0.6847 Remote Similarity NPD6675 Approved
0.6837 Remote Similarity NPD1780 Approved
0.6837 Remote Similarity NPD1779 Approved
0.6814 Remote Similarity NPD6373 Approved
0.6814 Remote Similarity NPD6372 Approved
0.6807 Remote Similarity NPD6054 Approved
0.6807 Remote Similarity NPD6059 Approved
0.6803 Remote Similarity NPD6616 Approved
0.6786 Remote Similarity NPD5701 Approved
0.6786 Remote Similarity NPD5697 Approved
0.6783 Remote Similarity NPD8297 Approved
0.6783 Remote Similarity NPD6882 Approved
0.678 Remote Similarity NPD7327 Approved
0.678 Remote Similarity NPD7328 Approved
0.6777 Remote Similarity NPD8328 Phase 3
0.6757 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6757 Remote Similarity NPD4057 Clinical (unspecified phase)
0.675 Remote Similarity NPD6015 Approved
0.675 Remote Similarity NPD8033 Approved
0.675 Remote Similarity NPD6016 Approved
0.6748 Remote Similarity NPD8293 Discontinued
0.6748 Remote Similarity NPD7078 Approved
0.6739 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6726 Remote Similarity NPD6881 Approved
0.6726 Remote Similarity NPD7320 Approved
0.6726 Remote Similarity NPD6899 Approved
0.67 Remote Similarity NPD3670 Clinical (unspecified phase)
0.67 Remote Similarity NPD3669 Approved
0.6696 Remote Similarity NPD6008 Approved
0.6696 Remote Similarity NPD6649 Approved
0.6696 Remote Similarity NPD6650 Approved
0.6694 Remote Similarity NPD6370 Approved
0.6694 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD8377 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD8294 Approved
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6612 Remote Similarity NPD8378 Approved
0.6612 Remote Similarity NPD8296 Approved
0.6612 Remote Similarity NPD5983 Phase 2
0.6612 Remote Similarity NPD8380 Approved
0.6612 Remote Similarity NPD8335 Approved
0.6612 Remote Similarity NPD8379 Approved
0.6609 Remote Similarity NPD7290 Approved
0.6609 Remote Similarity NPD7102 Approved
0.6609 Remote Similarity NPD6883 Approved
0.6606 Remote Similarity NPD7638 Approved
0.6596 Remote Similarity NPD6081 Approved
0.6593 Remote Similarity NPD4224 Phase 2
0.6579 Remote Similarity NPD6011 Approved
0.6552 Remote Similarity NPD6869 Approved
0.6552 Remote Similarity NPD8130 Phase 1
0.6552 Remote Similarity NPD6617 Approved
0.6552 Remote Similarity NPD6847 Approved
0.6545 Remote Similarity NPD7640 Approved
0.6545 Remote Similarity NPD7639 Approved
0.6531 Remote Similarity NPD4802 Phase 2
0.6531 Remote Similarity NPD4238 Approved
0.6514 Remote Similarity NPD4755 Approved
0.6504 Remote Similarity NPD7604 Phase 2
0.6489 Remote Similarity NPD4789 Approved
0.6484 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6481 Remote Similarity NPD7991 Discontinued
0.6475 Remote Similarity NPD6921 Approved
0.6466 Remote Similarity NPD4634 Approved
0.6466 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5360 Phase 3
0.6449 Remote Similarity NPD6399 Phase 3
0.6435 Remote Similarity NPD6686 Approved
0.6429 Remote Similarity NPD7632 Discontinued
0.641 Remote Similarity NPD6401 Clinical (unspecified phase)
0.64 Remote Similarity NPD6336 Discontinued
0.6396 Remote Similarity NPD8418 Phase 2
0.6396 Remote Similarity NPD4700 Approved
0.6396 Remote Similarity NPD5285 Approved
0.6396 Remote Similarity NPD4696 Approved
0.6396 Remote Similarity NPD5286 Approved
0.6364 Remote Similarity NPD3671 Phase 1
0.6341 Remote Similarity NPD7503 Approved
0.6333 Remote Similarity NPD6274 Approved
0.6316 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6033 Approved
0.6283 Remote Similarity NPD5211 Phase 2
0.6283 Remote Similarity NPD5225 Approved
0.6283 Remote Similarity NPD5226 Approved
0.6283 Remote Similarity NPD4633 Approved
0.6283 Remote Similarity NPD5224 Approved
0.6281 Remote Similarity NPD7115 Discovery
0.625 Remote Similarity NPD4758 Discontinued
0.6228 Remote Similarity NPD5175 Approved
0.6228 Remote Similarity NPD5174 Approved
0.6216 Remote Similarity NPD6083 Phase 2
0.6216 Remote Similarity NPD6084 Phase 2
0.6216 Remote Similarity NPD7902 Approved
0.6207 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6196 Remote Similarity NPD371 Approved
0.6195 Remote Similarity NPD5223 Approved
0.6179 Remote Similarity NPD7100 Approved
0.6179 Remote Similarity NPD7101 Approved
0.6174 Remote Similarity NPD5141 Approved
0.6168 Remote Similarity NPD5328 Approved
0.6161 Remote Similarity NPD5696 Approved
0.6148 Remote Similarity NPD6317 Approved
0.6147 Remote Similarity NPD4202 Approved
0.6146 Remote Similarity NPD4787 Phase 1
0.6126 Remote Similarity NPD4697 Phase 3
0.6122 Remote Similarity NPD1810 Approved
0.6122 Remote Similarity NPD1811 Approved
0.6121 Remote Similarity NPD4768 Approved
0.6121 Remote Similarity NPD4767 Approved
0.6111 Remote Similarity NPD6067 Discontinued
0.6098 Remote Similarity NPD6313 Approved
0.6098 Remote Similarity NPD6314 Approved
0.6098 Remote Similarity NPD6335 Approved
0.6091 Remote Similarity NPD7748 Approved
0.6087 Remote Similarity NPD4754 Approved
0.6083 Remote Similarity NPD6053 Discontinued
0.608 Remote Similarity NPD6291 Clinical (unspecified phase)
0.608 Remote Similarity NPD6909 Approved
0.608 Remote Similarity NPD6908 Approved
0.6075 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6058 Remote Similarity NPD4788 Approved
0.6055 Remote Similarity NPD6079 Approved
0.6055 Remote Similarity NPD7515 Phase 2
0.604 Remote Similarity NPD5364 Discontinued
0.6038 Remote Similarity NPD3618 Phase 1
0.6036 Remote Similarity NPD5695 Phase 3
0.6017 Remote Similarity NPD5128 Approved
0.6017 Remote Similarity NPD4729 Approved
0.6017 Remote Similarity NPD4730 Approved
0.5982 Remote Similarity NPD5221 Approved
0.5982 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5982 Remote Similarity NPD5222 Approved
0.5962 Remote Similarity NPD6435 Approved
0.5952 Remote Similarity NPD8515 Approved
0.5952 Remote Similarity NPD8517 Approved
0.5952 Remote Similarity NPD8513 Phase 3
0.5952 Remote Similarity NPD8516 Approved
0.5946 Remote Similarity NPD7900 Approved
0.5946 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5934 Remote Similarity NPD3198 Approved
0.5929 Remote Similarity NPD5173 Approved
0.5917 Remote Similarity NPD5247 Approved
0.5917 Remote Similarity NPD5250 Approved
0.5917 Remote Similarity NPD5249 Phase 3
0.5917 Remote Similarity NPD5248 Approved
0.5917 Remote Similarity NPD5251 Approved
0.5893 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5888 Remote Similarity NPD7521 Approved
0.5888 Remote Similarity NPD6409 Approved
0.5888 Remote Similarity NPD7334 Approved
0.5888 Remote Similarity NPD5330 Approved
0.5888 Remote Similarity NPD7146 Approved
0.5888 Remote Similarity NPD6684 Approved
0.5882 Remote Similarity NPD8174 Phase 2
0.5877 Remote Similarity NPD4225 Approved

Structure

External Identifiers

PubChem CID   71745896
ChEMBL   CHEMBL2407380
ZINC  

Physicochemical Properties

Molecular Weight:  366.20
ALogP:  -1.9754
MLogP:  3
XLogP:  1.991
# Rotatable Bonds:  7
Polar Surface Area:  107.22
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  26

Download Data

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