Natural Product: NPC476765

Natural Product ID:  NPC476765
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H28O7
Standard InCHIKey:  GDDUDRWZEHJWNE-ZAJDKGDJSA-N
Standard InCHI:  InChI=1S/C21H28O7/c1-11-12-4-5-15-19(17(23)26-2)6-3-7-20(15,18(24)27-10-19)14(12)9-21(25)13(11)8-16(22)28-21/h8,11-12,14-15,18,24-25H,3-7,9-10H2,1-2H3/t11-,12+,14+,15+,18-,19?,20?,21-/m1/s1
Canonical SMILES:  COC(=O)C12CCCC3([C@H]2CC[C@@H]2[C@@H]3C[C@@]3(C(=CC(=O)O3)[C@@H]2C)O)[C@@H](OC1)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
NPO29935 Caesalpinia sappan Species Fabaceae Eukaryota seeds Nanning, Guangxi Province, China 2013-APR PMID[26398312]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 780 nM 26398312

  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 NPC476765 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
0.9802 High Similarity NPC476766
0.9703 High Similarity NPC476759
0.9307 High Similarity NPC476764
0.9307 High Similarity NPC476763
0.9293 High Similarity NPC476767
0.9216 High Similarity NPC476762
0.9216 High Similarity NPC476760
0.9216 High Similarity NPC476761
0.8952 High Similarity NPC31522
0.8868 High Similarity NPC472666
0.8857 High Similarity NPC90946
0.8857 High Similarity NPC300614
0.8738 High Similarity NPC476769
0.8727 High Similarity NPC474483
0.8725 High Similarity NPC477721
0.8725 High Similarity NPC477716
0.8713 High Similarity NPC475709
0.8713 High Similarity NPC477718
0.8713 High Similarity NPC477719
0.8687 High Similarity NPC472303
0.8679 High Similarity NPC325054
0.8641 High Similarity NPC477717
0.8641 High Similarity NPC471075
0.8586 High Similarity NPC289479
0.8585 High Similarity NPC475570
0.8544 High Similarity NPC117685
0.8532 High Similarity NPC194951
0.8532 High Similarity NPC12046
0.8505 High Similarity NPC473483
0.8496 Intermediate Similarity NPC476150
0.8496 Intermediate Similarity NPC476127
0.8485 Intermediate Similarity NPC477782
0.8455 Intermediate Similarity NPC157441
0.8431 Intermediate Similarity NPC242848
0.8431 Intermediate Similarity NPC134072
0.8431 Intermediate Similarity NPC234993
0.84 Intermediate Similarity NPC477783
0.8376 Intermediate Similarity NPC471357
0.8376 Intermediate Similarity NPC146456
0.8376 Intermediate Similarity NPC117702
0.8376 Intermediate Similarity NPC469757
0.8365 Intermediate Similarity NPC477720
0.8364 Intermediate Similarity NPC90952
0.8333 Intermediate Similarity NPC470312
0.8333 Intermediate Similarity NPC392
0.8333 Intermediate Similarity NPC281840
0.8333 Intermediate Similarity NPC177524
0.8333 Intermediate Similarity NPC219900
0.8302 Intermediate Similarity NPC471208
0.8302 Intermediate Similarity NPC95899
0.8286 Intermediate Similarity NPC471412
0.8276 Intermediate Similarity NPC27363
0.8269 Intermediate Similarity NPC325229
0.8269 Intermediate Similarity NPC275086
0.8261 Intermediate Similarity NPC476204
0.8261 Intermediate Similarity NPC170084
0.8252 Intermediate Similarity NPC17578
0.8252 Intermediate Similarity NPC240673
0.8235 Intermediate Similarity NPC471352
0.8235 Intermediate Similarity NPC469754
0.8235 Intermediate Similarity NPC284406
0.8235 Intermediate Similarity NPC469751
0.8235 Intermediate Similarity NPC471361
0.8235 Intermediate Similarity NPC474555
0.8235 Intermediate Similarity NPC89514
0.8235 Intermediate Similarity NPC471358
0.8235 Intermediate Similarity NPC6108
0.8235 Intermediate Similarity NPC471360
0.8235 Intermediate Similarity NPC251866
0.8235 Intermediate Similarity NPC70542
0.8235 Intermediate Similarity NPC471359
0.8235 Intermediate Similarity NPC477722
0.8235 Intermediate Similarity NPC219085
0.8235 Intermediate Similarity NPC9499
0.8235 Intermediate Similarity NPC10823
0.8235 Intermediate Similarity NPC86159
0.8235 Intermediate Similarity NPC17896
0.8235 Intermediate Similarity NPC469752
0.8235 Intermediate Similarity NPC197707
0.8235 Intermediate Similarity NPC469755
0.8235 Intermediate Similarity NPC180079
0.8235 Intermediate Similarity NPC469753
0.823 Intermediate Similarity NPC473968
0.8224 Intermediate Similarity NPC222161
0.8218 Intermediate Similarity NPC177037
0.8218 Intermediate Similarity NPC472814
0.8214 Intermediate Similarity NPC472274
0.8214 Intermediate Similarity NPC110861
0.8208 Intermediate Similarity NPC165250
0.8205 Intermediate Similarity NPC318135
0.82 Intermediate Similarity NPC251528
0.8198 Intermediate Similarity NPC277769
0.8198 Intermediate Similarity NPC4573
0.819 Intermediate Similarity NPC471413
0.819 Intermediate Similarity NPC474012
0.819 Intermediate Similarity NPC324841
0.819 Intermediate Similarity NPC251680
0.819 Intermediate Similarity NPC476299
0.8173 Intermediate Similarity NPC51499
0.8165 Intermediate Similarity NPC275539
0.8165 Intermediate Similarity NPC189075
0.8151 Intermediate Similarity NPC476859
0.8151 Intermediate Similarity NPC311534
0.8142 Intermediate Similarity NPC44170
0.8142 Intermediate Similarity NPC471816
0.8142 Intermediate Similarity NPC469794
0.8142 Intermediate Similarity NPC72772
0.8142 Intermediate Similarity NPC268954
0.8137 Intermediate Similarity NPC115021
0.8137 Intermediate Similarity NPC472812
0.8137 Intermediate Similarity NPC139692
0.8136 Intermediate Similarity NPC469750
0.8136 Intermediate Similarity NPC250556
0.8131 Intermediate Similarity NPC478057
0.8131 Intermediate Similarity NPC476770
0.8131 Intermediate Similarity NPC471938
0.8125 Intermediate Similarity NPC264153
0.8119 Intermediate Similarity NPC51486
0.8113 Intermediate Similarity NPC63249
0.8108 Intermediate Similarity NPC270586
0.81 Intermediate Similarity NPC472809
0.81 Intermediate Similarity NPC472810
0.8091 Intermediate Similarity NPC112457
0.8091 Intermediate Similarity NPC472534
0.8091 Intermediate Similarity NPC143706
0.8087 Intermediate Similarity NPC122971
0.8083 Intermediate Similarity NPC476854
0.8083 Intermediate Similarity NPC476851
0.8077 Intermediate Similarity NPC29952
0.8073 Intermediate Similarity NPC110496
0.8067 Intermediate Similarity NPC471356
0.8067 Intermediate Similarity NPC329784
0.8067 Intermediate Similarity NPC240070
0.8067 Intermediate Similarity NPC179412
0.8058 Intermediate Similarity NPC469697
0.8058 Intermediate Similarity NPC474554
0.8056 Intermediate Similarity NPC471937
0.8051 Intermediate Similarity NPC470922
0.8039 Intermediate Similarity NPC329842
0.8039 Intermediate Similarity NPC472811
0.8037 Intermediate Similarity NPC476890
0.8037 Intermediate Similarity NPC121423
0.8037 Intermediate Similarity NPC134077
0.8037 Intermediate Similarity NPC472815
0.8037 Intermediate Similarity NPC162973
0.8037 Intermediate Similarity NPC471914
0.8037 Intermediate Similarity NPC476081
0.8033 Intermediate Similarity NPC247190
0.8033 Intermediate Similarity NPC469749
0.8033 Intermediate Similarity NPC116075
0.8033 Intermediate Similarity NPC146857
0.8033 Intermediate Similarity NPC32793
0.802 Intermediate Similarity NPC174342
0.802 Intermediate Similarity NPC470734
0.8019 Intermediate Similarity NPC471041
0.8019 Intermediate Similarity NPC228251
0.8019 Intermediate Similarity NPC219285
0.8019 Intermediate Similarity NPC475156
0.8019 Intermediate Similarity NPC473576
0.8019 Intermediate Similarity NPC161527
0.8019 Intermediate Similarity NPC477971
0.8019 Intermediate Similarity NPC477972
0.8019 Intermediate Similarity NPC477968
0.8019 Intermediate Similarity NPC20113
0.8018 Intermediate Similarity NPC42776
0.8018 Intermediate Similarity NPC235014
0.8017 Intermediate Similarity NPC476855
0.8017 Intermediate Similarity NPC476852
0.8017 Intermediate Similarity NPC476862
0.8017 Intermediate Similarity NPC476863
0.8017 Intermediate Similarity NPC476962
0.8 Intermediate Similarity NPC476768
0.8 Intermediate Similarity NPC23020
0.8 Intermediate Similarity NPC472269
0.8 Intermediate Similarity NPC472268
0.8 Intermediate Similarity NPC112492
0.8 Intermediate Similarity NPC472270
0.8 Intermediate Similarity NPC239293
0.7982 Intermediate Similarity NPC285927
0.7982 Intermediate Similarity NPC127609
0.7981 Intermediate Similarity NPC472441
0.7967 Intermediate Similarity NPC329636
0.7965 Intermediate Similarity NPC51978
0.7963 Intermediate Similarity NPC139347
0.7963 Intermediate Similarity NPC112009
0.7963 Intermediate Similarity NPC45897
0.7963 Intermediate Similarity NPC476889
0.7963 Intermediate Similarity NPC120321
0.7963 Intermediate Similarity NPC159533
0.7961 Intermediate Similarity NPC472641
0.7961 Intermediate Similarity NPC472640
0.7951 Intermediate Similarity NPC183816
0.7951 Intermediate Similarity NPC473679
0.7951 Intermediate Similarity NPC475444
0.7951 Intermediate Similarity NPC319719
0.7951 Intermediate Similarity NPC324933
0.7951 Intermediate Similarity NPC233223
0.7951 Intermediate Similarity NPC475177
0.7951 Intermediate Similarity NPC322904
0.7951 Intermediate Similarity NPC196874

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476765 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
0.8333 Intermediate Similarity NPD6686 Approved
0.8235 Intermediate Similarity NPD7319 Approved
0.819 Intermediate Similarity NPD7640 Approved
0.819 Intermediate Similarity NPD7639 Approved
0.8136 Intermediate Similarity NPD7507 Approved
0.8095 Intermediate Similarity NPD7638 Approved
0.7692 Intermediate Similarity NPD7327 Approved
0.7692 Intermediate Similarity NPD7328 Approved
0.7667 Intermediate Similarity NPD8328 Phase 3
0.7627 Intermediate Similarity NPD7516 Approved
0.7593 Intermediate Similarity NPD4225 Approved
0.7589 Intermediate Similarity NPD6412 Phase 2
0.7563 Intermediate Similarity NPD8377 Approved
0.7563 Intermediate Similarity NPD8294 Approved
0.7545 Intermediate Similarity NPD7632 Discontinued
0.75 Intermediate Similarity NPD8033 Approved
0.75 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8335 Approved
0.75 Intermediate Similarity NPD8380 Approved
0.75 Intermediate Similarity NPD8379 Approved
0.75 Intermediate Similarity NPD8133 Approved
0.75 Intermediate Similarity NPD8378 Approved
0.75 Intermediate Similarity NPD8296 Approved
0.7458 Intermediate Similarity NPD7115 Discovery
0.7456 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7736 Approved
0.7383 Intermediate Similarity NPD7748 Approved
0.7358 Intermediate Similarity NPD7515 Phase 2
0.7311 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD8516 Approved
0.7213 Intermediate Similarity NPD8517 Approved
0.7213 Intermediate Similarity NPD8513 Phase 3
0.7213 Intermediate Similarity NPD8515 Approved
0.72 Intermediate Similarity NPD8293 Discontinued
0.7182 Intermediate Similarity NPD7902 Approved
0.7155 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD6370 Approved
0.713 Intermediate Similarity NPD5779 Approved
0.713 Intermediate Similarity NPD5778 Approved
0.7073 Intermediate Similarity NPD7503 Approved
0.7069 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD6675 Approved
0.7043 Intermediate Similarity NPD6402 Approved
0.7043 Intermediate Similarity NPD7128 Approved
0.7043 Intermediate Similarity NPD5739 Approved
0.704 Intermediate Similarity NPD7492 Approved
0.7037 Intermediate Similarity NPD6411 Approved
0.7027 Intermediate Similarity NPD6083 Phase 2
0.7027 Intermediate Similarity NPD6084 Phase 2
0.7019 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.6992 Remote Similarity NPD6059 Approved
0.6992 Remote Similarity NPD6319 Approved
0.6992 Remote Similarity NPD6054 Approved
0.6984 Remote Similarity NPD6616 Approved
0.6983 Remote Similarity NPD5697 Approved
0.6983 Remote Similarity NPD5701 Approved
0.6983 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6981 Remote Similarity NPD3573 Approved
0.6975 Remote Similarity NPD6882 Approved
0.6935 Remote Similarity NPD6015 Approved
0.6935 Remote Similarity NPD6016 Approved
0.6929 Remote Similarity NPD7078 Approved
0.6923 Remote Similarity NPD6899 Approved
0.6923 Remote Similarity NPD6881 Approved
0.6923 Remote Similarity NPD7320 Approved
0.6916 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6909 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6909 Remote Similarity NPD7900 Approved
0.6887 Remote Similarity NPD3618 Phase 1
0.6885 Remote Similarity NPD6009 Approved
0.6881 Remote Similarity NPD7637 Suspended
0.688 Remote Similarity NPD5988 Approved
0.6864 Remote Similarity NPD6013 Approved
0.6864 Remote Similarity NPD6373 Approved
0.6864 Remote Similarity NPD6372 Approved
0.6864 Remote Similarity NPD6014 Approved
0.6864 Remote Similarity NPD6012 Approved
0.6852 Remote Similarity NPD6101 Approved
0.6852 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6852 Remote Similarity NPD5328 Approved
0.6847 Remote Similarity NPD5695 Phase 3
0.6833 Remote Similarity NPD6053 Discontinued
0.6818 Remote Similarity NPD6399 Phase 3
0.6814 Remote Similarity NPD5696 Approved
0.6807 Remote Similarity NPD6883 Approved
0.6807 Remote Similarity NPD7102 Approved
0.6807 Remote Similarity NPD7290 Approved
0.6792 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6789 Remote Similarity NPD46 Approved
0.6789 Remote Similarity NPD6698 Approved
0.6783 Remote Similarity NPD5211 Phase 2
0.678 Remote Similarity NPD6011 Approved
0.6777 Remote Similarity NPD4632 Approved
0.6769 Remote Similarity NPD6914 Discontinued
0.6759 Remote Similarity NPD6672 Approved
0.6759 Remote Similarity NPD5737 Approved
0.6752 Remote Similarity NPD6008 Approved
0.675 Remote Similarity NPD6650 Approved
0.675 Remote Similarity NPD6649 Approved
0.675 Remote Similarity NPD6847 Approved
0.675 Remote Similarity NPD6617 Approved
0.675 Remote Similarity NPD6869 Approved
0.675 Remote Similarity NPD8130 Phase 1
0.6729 Remote Similarity NPD6684 Approved
0.6729 Remote Similarity NPD7334 Approved
0.6729 Remote Similarity NPD6409 Approved
0.6729 Remote Similarity NPD7521 Approved
0.6729 Remote Similarity NPD5330 Approved
0.6729 Remote Similarity NPD7146 Approved
0.6727 Remote Similarity NPD6079 Approved
0.6727 Remote Similarity NPD8034 Phase 2
0.6727 Remote Similarity NPD5693 Phase 1
0.6727 Remote Similarity NPD8035 Phase 2
0.6726 Remote Similarity NPD4755 Approved
0.6698 Remote Similarity NPD3665 Phase 1
0.6698 Remote Similarity NPD3133 Approved
0.6698 Remote Similarity NPD3666 Approved
0.6697 Remote Similarity NPD4753 Phase 2
0.6696 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6694 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD4634 Approved
0.6667 Remote Similarity NPD3667 Approved
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD6371 Approved
0.6637 Remote Similarity NPD5221 Approved
0.6637 Remote Similarity NPD5222 Approved
0.6637 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6637 Remote Similarity NPD4697 Phase 3
0.6637 Remote Similarity NPD7839 Suspended
0.6636 Remote Similarity NPD5785 Approved
0.6636 Remote Similarity NPD1694 Approved
0.6612 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6612 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6609 Remote Similarity NPD5286 Approved
0.6609 Remote Similarity NPD4700 Approved
0.6609 Remote Similarity NPD5285 Approved
0.6609 Remote Similarity NPD4696 Approved
0.6606 Remote Similarity NPD6903 Approved
0.6579 Remote Similarity NPD5173 Approved
0.6574 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4519 Discontinued
0.6574 Remote Similarity NPD4623 Approved
0.6562 Remote Similarity NPD6067 Discontinued
0.6545 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6542 Remote Similarity NPD4786 Approved
0.6538 Remote Similarity NPD8074 Phase 3
0.6535 Remote Similarity NPD5983 Phase 2
0.6532 Remote Similarity NPD6274 Approved
0.6518 Remote Similarity NPD4202 Approved
0.6496 Remote Similarity NPD5226 Approved
0.6496 Remote Similarity NPD5225 Approved
0.6496 Remote Similarity NPD5224 Approved
0.6496 Remote Similarity NPD4633 Approved
0.6489 Remote Similarity NPD6033 Approved
0.646 Remote Similarity NPD5282 Discontinued
0.6441 Remote Similarity NPD5174 Approved
0.6441 Remote Similarity NPD5175 Approved
0.6434 Remote Similarity NPD7604 Phase 2
0.6429 Remote Similarity NPD7983 Approved
0.641 Remote Similarity NPD5344 Discontinued
0.641 Remote Similarity NPD5223 Approved
0.6406 Remote Similarity NPD6921 Approved
0.6404 Remote Similarity NPD5210 Approved
0.6404 Remote Similarity NPD4629 Approved
0.6404 Remote Similarity NPD6356 Clinical (unspecified phase)
0.64 Remote Similarity NPD6868 Approved
0.6396 Remote Similarity NPD6904 Approved
0.6396 Remote Similarity NPD6080 Approved
0.6396 Remote Similarity NPD6673 Approved
0.6381 Remote Similarity NPD7645 Phase 2
0.6379 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6378 Remote Similarity NPD7100 Approved
0.6378 Remote Similarity NPD7101 Approved
0.6355 Remote Similarity NPD4221 Approved
0.6355 Remote Similarity NPD4223 Phase 3
0.6349 Remote Similarity NPD6317 Approved
0.6348 Remote Similarity NPD7614 Phase 1
0.6336 Remote Similarity NPD6336 Discontinued
0.6333 Remote Similarity NPD4768 Approved
0.6333 Remote Similarity NPD4767 Approved
0.6321 Remote Similarity NPD4695 Discontinued
0.6306 Remote Similarity NPD5208 Approved
0.6303 Remote Similarity NPD4754 Approved
0.6299 Remote Similarity NPD6335 Approved
0.6299 Remote Similarity NPD6314 Approved
0.6299 Remote Similarity NPD6313 Approved
0.6286 Remote Similarity NPD6118 Approved
0.6286 Remote Similarity NPD6115 Approved
0.6286 Remote Similarity NPD6114 Approved
0.6286 Remote Similarity NPD6697 Approved
0.6283 Remote Similarity NPD5281 Approved
0.6283 Remote Similarity NPD5284 Approved
0.6281 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6909 Approved
0.6279 Remote Similarity NPD6908 Approved
0.6273 Remote Similarity NPD5279 Phase 3
0.625 Remote Similarity NPD6051 Approved
0.625 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6239 Remote Similarity NPD3668 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3634145
ZINC  

Physicochemical Properties

Molecular Weight:  392.18
ALogP:  -1.2992
MLogP:  3
XLogP:  1.547
# Rotatable Bonds:  6
Polar Surface Area:  102.29
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  28

Download Data

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