Natural Product: NPC473176

Natural Product ID:  NPC473176
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H46O4
Standard InCHIKey:  MRBFVJVQQIVGMY-CDJAXXMBSA-N
Standard InCHI:  InChI=1S/C30H46O4/c1-16(2)25(33)20-13-17(3)24-18-14-19(31)26-28(6)11-10-23(32)27(4,5)22(28)9-12-29(26,7)30(18,8)15-21(24)34-20/h17,19-22,25-26,31,33H,1,9-15H2,2-8H3/t17-,19+,20+,21+,22+,25+,26+,28+,29+,30+/m1/s1
Canonical SMILES:  CC(=C)[C@@H]([C@@H]1C[C@@H](C)C2=C3[C@@](C[C@@H]2O1)(C)[C@@]1(C)CC[C@@H]2[C@]([C@@H]1[C@H](C3)O)(C)CCC(=O)C2(C)C)O
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
NPO30648 Alisma orientale Species Alismataceae Eukaryota Rhizomes PMID[26425784]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens IC50 = 10870 nM 15332848

  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 NPC473176 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
0.9468 High Similarity NPC303777
0.9468 High Similarity NPC471784
0.9082 High Similarity NPC324001
0.9022 High Similarity NPC229871
0.9022 High Similarity NPC469319
0.8687 High Similarity NPC476897
0.8687 High Similarity NPC473174
0.8632 High Similarity NPC473166
0.8627 High Similarity NPC144459
0.8542 High Similarity NPC274046
0.8542 High Similarity NPC198074
0.8515 High Similarity NPC26478
0.8478 Intermediate Similarity NPC473157
0.8447 Intermediate Similarity NPC473173
0.8447 Intermediate Similarity NPC469318
0.8431 Intermediate Similarity NPC149124
0.8431 Intermediate Similarity NPC75531
0.8416 Intermediate Similarity NPC469316
0.8416 Intermediate Similarity NPC185530
0.8404 Intermediate Similarity NPC469317
0.8404 Intermediate Similarity NPC469314
0.8404 Intermediate Similarity NPC241875
0.8367 Intermediate Similarity NPC473415
0.8367 Intermediate Similarity NPC469329
0.8367 Intermediate Similarity NPC30677
0.8367 Intermediate Similarity NPC37787
0.8367 Intermediate Similarity NPC180557
0.8269 Intermediate Similarity NPC475176
0.8269 Intermediate Similarity NPC301666
0.8252 Intermediate Similarity NPC473175
0.8229 Intermediate Similarity NPC469323
0.82 Intermediate Similarity NPC474977
0.8173 Intermediate Similarity NPC475414
0.8173 Intermediate Similarity NPC173172
0.8173 Intermediate Similarity NPC60681
0.8137 Intermediate Similarity NPC303559
0.81 Intermediate Similarity NPC471777
0.81 Intermediate Similarity NPC117133
0.8095 Intermediate Similarity NPC9457
0.8095 Intermediate Similarity NPC131665
0.8095 Intermediate Similarity NPC471783
0.8095 Intermediate Similarity NPC255387
0.8095 Intermediate Similarity NPC473165
0.8091 Intermediate Similarity NPC312824
0.8091 Intermediate Similarity NPC470493
0.8091 Intermediate Similarity NPC183580
0.8081 Intermediate Similarity NPC240617
0.8081 Intermediate Similarity NPC91010
0.8077 Intermediate Similarity NPC222161
0.8073 Intermediate Similarity NPC472274
0.8061 Intermediate Similarity NPC473167
0.8056 Intermediate Similarity NPC470063
0.8041 Intermediate Similarity NPC32830
0.8021 Intermediate Similarity NPC469322
0.802 Intermediate Similarity NPC121402
0.802 Intermediate Similarity NPC175351
0.802 Intermediate Similarity NPC151681
0.802 Intermediate Similarity NPC132753
0.802 Intermediate Similarity NPC470425
0.802 Intermediate Similarity NPC224356
0.802 Intermediate Similarity NPC253826
0.802 Intermediate Similarity NPC474938
0.802 Intermediate Similarity NPC474785
0.802 Intermediate Similarity NPC126815
0.8019 Intermediate Similarity NPC177064
0.8 Intermediate Similarity NPC478052
0.8 Intermediate Similarity NPC473170
0.8 Intermediate Similarity NPC292553
0.7981 Intermediate Similarity NPC471005
0.798 Intermediate Similarity NPC109305
0.798 Intermediate Similarity NPC141447
0.7979 Intermediate Similarity NPC86370
0.7963 Intermediate Similarity NPC475668
0.7963 Intermediate Similarity NPC473921
0.7963 Intermediate Similarity NPC475480
0.7959 Intermediate Similarity NPC48010
0.7959 Intermediate Similarity NPC85173
0.7946 Intermediate Similarity NPC475041
0.7946 Intermediate Similarity NPC264954
0.7944 Intermediate Similarity NPC475065
0.7944 Intermediate Similarity NPC472216
0.7944 Intermediate Similarity NPC5475
0.7944 Intermediate Similarity NPC284828
0.7944 Intermediate Similarity NPC173905
0.7941 Intermediate Similarity NPC478056
0.7928 Intermediate Similarity NPC470492
0.7928 Intermediate Similarity NPC140055
0.7928 Intermediate Similarity NPC167606
0.7928 Intermediate Similarity NPC286528
0.7928 Intermediate Similarity NPC20302
0.7925 Intermediate Similarity NPC329048
0.7925 Intermediate Similarity NPC330011
0.7925 Intermediate Similarity NPC67321
0.7925 Intermediate Similarity NPC187435
0.7921 Intermediate Similarity NPC160056
0.7921 Intermediate Similarity NPC472363
0.7921 Intermediate Similarity NPC472362
0.7921 Intermediate Similarity NPC230151
0.7921 Intermediate Similarity NPC235053
0.7921 Intermediate Similarity NPC154526
0.7917 Intermediate Similarity NPC322159
0.7917 Intermediate Similarity NPC472738
0.7917 Intermediate Similarity NPC471737
0.7909 Intermediate Similarity NPC147912
0.7909 Intermediate Similarity NPC284915
0.7909 Intermediate Similarity NPC475163
0.7909 Intermediate Similarity NPC67259
0.79 Intermediate Similarity NPC472976
0.79 Intermediate Similarity NPC472977
0.79 Intermediate Similarity NPC474690
0.79 Intermediate Similarity NPC87095
0.7895 Intermediate Similarity NPC227132
0.7885 Intermediate Similarity NPC477915
0.7885 Intermediate Similarity NPC155332
0.7885 Intermediate Similarity NPC32577
0.7885 Intermediate Similarity NPC114540
0.7885 Intermediate Similarity NPC473424
0.7879 Intermediate Similarity NPC155304
0.7879 Intermediate Similarity NPC473998
0.7876 Intermediate Similarity NPC474370
0.787 Intermediate Similarity NPC475134
0.787 Intermediate Similarity NPC29133
0.787 Intermediate Similarity NPC475563
0.7864 Intermediate Similarity NPC201406
0.7864 Intermediate Similarity NPC117685
0.7864 Intermediate Similarity NPC83709
0.7864 Intermediate Similarity NPC266955
0.7864 Intermediate Similarity NPC251680
0.7857 Intermediate Similarity NPC186525
0.7857 Intermediate Similarity NPC50774
0.7857 Intermediate Similarity NPC709
0.7857 Intermediate Similarity NPC473999
0.7857 Intermediate Similarity NPC309603
0.785 Intermediate Similarity NPC475418
0.785 Intermediate Similarity NPC306265
0.785 Intermediate Similarity NPC318363
0.785 Intermediate Similarity NPC88701
0.785 Intermediate Similarity NPC473482
0.7843 Intermediate Similarity NPC272451
0.7843 Intermediate Similarity NPC190554
0.7843 Intermediate Similarity NPC291634
0.7838 Intermediate Similarity NPC64318
0.7835 Intermediate Similarity NPC73064
0.7835 Intermediate Similarity NPC4643
0.783 Intermediate Similarity NPC149047
0.7822 Intermediate Similarity NPC53565
0.7812 Intermediate Similarity NPC471224
0.7812 Intermediate Similarity NPC274724
0.7812 Intermediate Similarity NPC133954
0.781 Intermediate Similarity NPC99266
0.781 Intermediate Similarity NPC471208
0.781 Intermediate Similarity NPC476237
0.781 Intermediate Similarity NPC194323
0.781 Intermediate Similarity NPC95899
0.781 Intermediate Similarity NPC90177
0.781 Intermediate Similarity NPC112009
0.781 Intermediate Similarity NPC239716
0.781 Intermediate Similarity NPC264048
0.7807 Intermediate Similarity NPC473256
0.7807 Intermediate Similarity NPC470878
0.78 Intermediate Similarity NPC307335
0.78 Intermediate Similarity NPC474806
0.78 Intermediate Similarity NPC169343
0.78 Intermediate Similarity NPC133579
0.78 Intermediate Similarity NPC74855
0.78 Intermediate Similarity NPC474736
0.78 Intermediate Similarity NPC170220
0.78 Intermediate Similarity NPC53555
0.78 Intermediate Similarity NPC136313
0.78 Intermediate Similarity NPC307776
0.78 Intermediate Similarity NPC107674
0.78 Intermediate Similarity NPC141497
0.7798 Intermediate Similarity NPC470961
0.7789 Intermediate Similarity NPC475726
0.7789 Intermediate Similarity NPC472743
0.7788 Intermediate Similarity NPC235142
0.7788 Intermediate Similarity NPC473274
0.7788 Intermediate Similarity NPC473270
0.7788 Intermediate Similarity NPC469327
0.7788 Intermediate Similarity NPC474327
0.7788 Intermediate Similarity NPC115899
0.7788 Intermediate Similarity NPC233012
0.7788 Intermediate Similarity NPC54909
0.7778 Intermediate Similarity NPC474728
0.7778 Intermediate Similarity NPC472534
0.7778 Intermediate Similarity NPC472307
0.7778 Intermediate Similarity NPC126993
0.7778 Intermediate Similarity NPC198818
0.7778 Intermediate Similarity NPC143706
0.7778 Intermediate Similarity NPC41405
0.7768 Intermediate Similarity NPC473968
0.7768 Intermediate Similarity NPC284068
0.7767 Intermediate Similarity NPC234617
0.7767 Intermediate Similarity NPC218107
0.7767 Intermediate Similarity NPC57079
0.7767 Intermediate Similarity NPC124703
0.7767 Intermediate Similarity NPC476895
0.7767 Intermediate Similarity NPC108368
0.7757 Intermediate Similarity NPC473169
0.7757 Intermediate Similarity NPC220229

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473176 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
0.7928 Intermediate Similarity NPD7115 Discovery
0.7864 Intermediate Similarity NPD7639 Approved
0.7864 Intermediate Similarity NPD7640 Approved
0.7767 Intermediate Similarity NPD7638 Approved
0.7708 Intermediate Similarity NPD4786 Approved
0.7684 Intermediate Similarity NPD3667 Approved
0.7596 Intermediate Similarity NPD4225 Approved
0.7551 Intermediate Similarity NPD3618 Phase 1
0.7549 Intermediate Similarity NPD7748 Approved
0.7525 Intermediate Similarity NPD7515 Phase 2
0.75 Intermediate Similarity NPD5328 Approved
0.7451 Intermediate Similarity NPD6399 Phase 3
0.7449 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD6412 Phase 2
0.7395 Intermediate Similarity NPD7507 Approved
0.7383 Intermediate Similarity NPD7632 Discontinued
0.7353 Intermediate Similarity NPD8035 Phase 2
0.7353 Intermediate Similarity NPD8034 Phase 2
0.7353 Intermediate Similarity NPD6079 Approved
0.7347 Intermediate Similarity NPD3133 Approved
0.7347 Intermediate Similarity NPD3665 Phase 1
0.7347 Intermediate Similarity NPD3666 Approved
0.7333 Intermediate Similarity NPD7902 Approved
0.7282 Intermediate Similarity NPD4202 Approved
0.7228 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5211 Phase 2
0.7213 Intermediate Similarity NPD7319 Approved
0.7207 Intermediate Similarity NPD6686 Approved
0.7182 Intermediate Similarity NPD7128 Approved
0.7182 Intermediate Similarity NPD6675 Approved
0.7182 Intermediate Similarity NPD6402 Approved
0.7182 Intermediate Similarity NPD5739 Approved
0.7172 Intermediate Similarity NPD3668 Phase 3
0.717 Intermediate Similarity NPD4755 Approved
0.7143 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD7525 Registered
0.7105 Intermediate Similarity NPD8297 Approved
0.7094 Intermediate Similarity NPD7328 Approved
0.7094 Intermediate Similarity NPD7327 Approved
0.7091 Intermediate Similarity NPD5141 Approved
0.7075 Intermediate Similarity NPD5221 Approved
0.7075 Intermediate Similarity NPD4697 Phase 3
0.7075 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD5222 Approved
0.7071 Intermediate Similarity NPD4788 Approved
0.7059 Intermediate Similarity NPD8033 Approved
0.7054 Intermediate Similarity NPD6899 Approved
0.7054 Intermediate Similarity NPD6881 Approved
0.7054 Intermediate Similarity NPD7320 Approved
0.7048 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7900 Approved
0.7043 Intermediate Similarity NPD8133 Approved
0.7037 Intermediate Similarity NPD4696 Approved
0.7037 Intermediate Similarity NPD5285 Approved
0.7037 Intermediate Similarity NPD4700 Approved
0.7037 Intermediate Similarity NPD5286 Approved
0.7034 Intermediate Similarity NPD7516 Approved
0.703 Intermediate Similarity NPD7146 Approved
0.703 Intermediate Similarity NPD7521 Approved
0.703 Intermediate Similarity NPD7334 Approved
0.703 Intermediate Similarity NPD5330 Approved
0.703 Intermediate Similarity NPD6684 Approved
0.703 Intermediate Similarity NPD6409 Approved
0.701 Intermediate Similarity NPD7645 Phase 2
0.7009 Intermediate Similarity NPD6083 Phase 2
0.7009 Intermediate Similarity NPD6084 Phase 2
0.7009 Intermediate Similarity NPD5173 Approved
0.6991 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6991 Remote Similarity NPD6372 Approved
0.6991 Remote Similarity NPD6373 Approved
0.699 Remote Similarity NPD4753 Phase 2
0.6975 Remote Similarity NPD8294 Approved
0.6975 Remote Similarity NPD8377 Approved
0.6972 Remote Similarity NPD5223 Approved
0.6964 Remote Similarity NPD5701 Approved
0.6964 Remote Similarity NPD5697 Approved
0.693 Remote Similarity NPD7290 Approved
0.693 Remote Similarity NPD6883 Approved
0.693 Remote Similarity NPD7102 Approved
0.6917 Remote Similarity NPD8380 Approved
0.6917 Remote Similarity NPD8335 Approved
0.6917 Remote Similarity NPD8378 Approved
0.6917 Remote Similarity NPD8379 Approved
0.6917 Remote Similarity NPD8296 Approved
0.6909 Remote Similarity NPD5225 Approved
0.6909 Remote Similarity NPD4633 Approved
0.6909 Remote Similarity NPD5224 Approved
0.6909 Remote Similarity NPD5226 Approved
0.6903 Remote Similarity NPD6011 Approved
0.6903 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4632 Approved
0.6893 Remote Similarity NPD6903 Approved
0.6875 Remote Similarity NPD3701 Clinical (unspecified phase)
0.687 Remote Similarity NPD6869 Approved
0.687 Remote Similarity NPD6847 Approved
0.687 Remote Similarity NPD6650 Approved
0.687 Remote Similarity NPD8130 Phase 1
0.687 Remote Similarity NPD6649 Approved
0.687 Remote Similarity NPD6401 Clinical (unspecified phase)
0.687 Remote Similarity NPD6617 Approved
0.6863 Remote Similarity NPD4623 Approved
0.6863 Remote Similarity NPD4519 Discontinued
0.6863 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6847 Remote Similarity NPD4754 Approved
0.6847 Remote Similarity NPD5174 Approved
0.6847 Remote Similarity NPD5175 Approved
0.6842 Remote Similarity NPD6014 Approved
0.6842 Remote Similarity NPD6013 Approved
0.6842 Remote Similarity NPD6012 Approved
0.6818 Remote Similarity NPD4159 Approved
0.681 Remote Similarity NPD6882 Approved
0.6809 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6809 Remote Similarity NPD4808 Clinical (unspecified phase)
0.68 Remote Similarity NPD4221 Approved
0.68 Remote Similarity NPD4752 Clinical (unspecified phase)
0.68 Remote Similarity NPD4223 Phase 3
0.6796 Remote Similarity NPD7524 Approved
0.6783 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6783 Remote Similarity NPD4634 Approved
0.6774 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6774 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6771 Remote Similarity NPD6942 Approved
0.6771 Remote Similarity NPD7339 Approved
0.6765 Remote Similarity NPD5329 Approved
0.6762 Remote Similarity NPD5785 Approved
0.6733 Remote Similarity NPD5362 Discontinued
0.6731 Remote Similarity NPD5737 Approved
0.6731 Remote Similarity NPD6672 Approved
0.6726 Remote Similarity NPD4767 Approved
0.6726 Remote Similarity NPD4768 Approved
0.6723 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6702 Remote Similarity NPD4244 Approved
0.6702 Remote Similarity NPD4245 Approved
0.6701 Remote Similarity NPD6117 Approved
0.6699 Remote Similarity NPD5279 Phase 3
0.6698 Remote Similarity NPD6411 Approved
0.6698 Remote Similarity NPD5693 Phase 1
0.6694 Remote Similarity NPD6319 Approved
0.6694 Remote Similarity NPD6059 Approved
0.6694 Remote Similarity NPD6054 Approved
0.6667 Remote Similarity NPD5695 Phase 3
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD5210 Approved
0.6667 Remote Similarity NPD6051 Approved
0.6667 Remote Similarity NPD8328 Phase 3
0.6639 Remote Similarity NPD7503 Approved
0.6638 Remote Similarity NPD6371 Approved
0.6636 Remote Similarity NPD5696 Approved
0.6635 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6635 Remote Similarity NPD3573 Approved
0.6633 Remote Similarity NPD6116 Phase 1
0.6609 Remote Similarity NPD4730 Approved
0.6609 Remote Similarity NPD4729 Approved
0.6609 Remote Similarity NPD5128 Approved
0.6604 Remote Similarity NPD6698 Approved
0.6604 Remote Similarity NPD46 Approved
0.6602 Remote Similarity NPD1694 Approved
0.66 Remote Similarity NPD4695 Discontinued
0.6598 Remote Similarity NPD3703 Phase 2
0.6596 Remote Similarity NPD3698 Phase 2
0.6587 Remote Similarity NPD7736 Approved
0.6585 Remote Similarity NPD6370 Approved
0.6583 Remote Similarity NPD6009 Approved
0.6579 Remote Similarity NPD6008 Approved
0.6569 Remote Similarity NPD6695 Phase 3
0.6569 Remote Similarity NPD7154 Phase 3
0.6566 Remote Similarity NPD3617 Approved
0.6566 Remote Similarity NPD6114 Approved
0.6566 Remote Similarity NPD6697 Approved
0.6566 Remote Similarity NPD6115 Approved
0.6566 Remote Similarity NPD6118 Approved
0.6566 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6542 Remote Similarity NPD7637 Suspended
0.6538 Remote Similarity NPD5205 Approved
0.6538 Remote Similarity NPD6098 Approved
0.6538 Remote Similarity NPD4690 Approved
0.6538 Remote Similarity NPD4688 Approved
0.6538 Remote Similarity NPD4138 Approved
0.6538 Remote Similarity NPD4689 Approved
0.6538 Remote Similarity NPD4693 Phase 3
0.6532 Remote Similarity NPD6067 Discontinued
0.6532 Remote Similarity NPD7604 Phase 2
0.6531 Remote Similarity NPD6933 Approved
0.6529 Remote Similarity NPD6335 Approved
0.6522 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6509 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6101 Approved
0.6509 Remote Similarity NPD6673 Approved
0.6509 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6904 Approved
0.6509 Remote Similarity NPD6080 Approved
0.6505 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6504 Remote Similarity NPD8513 Phase 3
0.6504 Remote Similarity NPD8517 Approved
0.6504 Remote Similarity NPD8515 Approved
0.6504 Remote Similarity NPD6015 Approved
0.6504 Remote Similarity NPD8516 Approved
0.6504 Remote Similarity NPD6016 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3632958
ZINC  

Physicochemical Properties

Molecular Weight:  470.34
ALogP:  2.0884
MLogP:  4.32
XLogP:  3.685
# Rotatable Bonds:  11
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  34

Download Data

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