Natural Product: NPC477436

Natural Product ID:  NPC477436
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H36O7
Standard InCHIKey:  JXTGVDBHDXFAJS-PZYGZVTGSA-N
Standard InCHI:  InChI=1S/C22H36O7/c1-13-15(6-8-20(3,28)10-11-23)21(4)9-7-16(29-14(2)25)22(5,12-24)19(21)18(27)17(13)26/h16,18-19,23-24,27-28H,6-12H2,1-5H3/t16-,18-,19-,20?,21-,22+/m1/s1
Canonical SMILES:  OCCC(CCC1=C(C)C(=O)[C@H]([C@@H]2[C@]1(C)CC[C@H]([C@]2(C)CO)OC(=O)C)O)(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
NPO33600 Leonurus macranthus Species Lamiaceae Eukaryota aerial parts Huanren, Liaoning Province, China 2013-AUG PMID[26348503]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition < 50 % 26348503

  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 NPC477436 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
1.0 High Similarity NPC477435
0.9773 High Similarity NPC477438
0.9773 High Similarity NPC477437
0.9659 High Similarity NPC477439
0.8737 High Similarity NPC472972
0.8617 High Similarity NPC305483
0.8617 High Similarity NPC328162
0.8617 High Similarity NPC96859
0.8602 High Similarity NPC212812
0.8587 High Similarity NPC248913
0.8557 High Similarity NPC308726
0.8557 High Similarity NPC119601
0.8542 High Similarity NPC88198
0.8511 High Similarity NPC317586
0.8511 High Similarity NPC134067
0.8511 High Similarity NPC470016
0.8469 Intermediate Similarity NPC33973
0.8469 Intermediate Similarity NPC70967
0.8454 Intermediate Similarity NPC163372
0.8454 Intermediate Similarity NPC302537
0.8454 Intermediate Similarity NPC469327
0.8404 Intermediate Similarity NPC169751
0.8404 Intermediate Similarity NPC240617
0.8404 Intermediate Similarity NPC272635
0.8404 Intermediate Similarity NPC166906
0.84 Intermediate Similarity NPC44063
0.8387 Intermediate Similarity NPC99380
0.8387 Intermediate Similarity NPC235704
0.8384 Intermediate Similarity NPC470251
0.8384 Intermediate Similarity NPC216245
0.8384 Intermediate Similarity NPC65523
0.8384 Intermediate Similarity NPC2436
0.8384 Intermediate Similarity NPC135854
0.8367 Intermediate Similarity NPC80781
0.8351 Intermediate Similarity NPC157787
0.8333 Intermediate Similarity NPC285513
0.8333 Intermediate Similarity NPC473036
0.8333 Intermediate Similarity NPC254496
0.8333 Intermediate Similarity NPC43747
0.8333 Intermediate Similarity NPC272898
0.8317 Intermediate Similarity NPC476479
0.8317 Intermediate Similarity NPC293850
0.8316 Intermediate Similarity NPC139570
0.8315 Intermediate Similarity NPC64600
0.83 Intermediate Similarity NPC181357
0.8298 Intermediate Similarity NPC109414
0.8283 Intermediate Similarity NPC179208
0.8283 Intermediate Similarity NPC275583
0.8265 Intermediate Similarity NPC124211
0.8261 Intermediate Similarity NPC230387
0.8261 Intermediate Similarity NPC185059
0.8261 Intermediate Similarity NPC475001
0.8252 Intermediate Similarity NPC146945
0.8252 Intermediate Similarity NPC171888
0.8242 Intermediate Similarity NPC475181
0.8242 Intermediate Similarity NPC73038
0.8242 Intermediate Similarity NPC229717
0.8235 Intermediate Similarity NPC41405
0.8235 Intermediate Similarity NPC2766
0.8229 Intermediate Similarity NPC62516
0.8229 Intermediate Similarity NPC157113
0.8229 Intermediate Similarity NPC95565
0.8218 Intermediate Similarity NPC144854
0.8218 Intermediate Similarity NPC3316
0.8211 Intermediate Similarity NPC184870
0.82 Intermediate Similarity NPC213366
0.82 Intermediate Similarity NPC118911
0.819 Intermediate Similarity NPC473798
0.8182 Intermediate Similarity NPC295791
0.8182 Intermediate Similarity NPC136289
0.8182 Intermediate Similarity NPC53222
0.8173 Intermediate Similarity NPC474516
0.8173 Intermediate Similarity NPC90769
0.8163 Intermediate Similarity NPC316964
0.8163 Intermediate Similarity NPC198880
0.8163 Intermediate Similarity NPC476274
0.8163 Intermediate Similarity NPC472644
0.8144 Intermediate Similarity NPC224356
0.8144 Intermediate Similarity NPC132753
0.8144 Intermediate Similarity NPC18319
0.8144 Intermediate Similarity NPC151681
0.8144 Intermediate Similarity NPC473456
0.8144 Intermediate Similarity NPC121402
0.8144 Intermediate Similarity NPC175351
0.8144 Intermediate Similarity NPC18509
0.8137 Intermediate Similarity NPC94942
0.8137 Intermediate Similarity NPC277017
0.8137 Intermediate Similarity NPC154608
0.8137 Intermediate Similarity NPC192813
0.8132 Intermediate Similarity NPC197823
0.8125 Intermediate Similarity NPC30677
0.8125 Intermediate Similarity NPC473170
0.8125 Intermediate Similarity NPC37787
0.8125 Intermediate Similarity NPC180557
0.8125 Intermediate Similarity NPC473415
0.8125 Intermediate Similarity NPC469329
0.8125 Intermediate Similarity NPC255809
0.8119 Intermediate Similarity NPC472645
0.8119 Intermediate Similarity NPC1679
0.8113 Intermediate Similarity NPC40632
0.8113 Intermediate Similarity NPC134869
0.8113 Intermediate Similarity NPC328374
0.8113 Intermediate Similarity NPC235539
0.8113 Intermediate Similarity NPC251236
0.8113 Intermediate Similarity NPC152199
0.8113 Intermediate Similarity NPC96312
0.8105 Intermediate Similarity NPC271652
0.8105 Intermediate Similarity NPC79117
0.8105 Intermediate Similarity NPC214756
0.8105 Intermediate Similarity NPC295643
0.8105 Intermediate Similarity NPC272075
0.81 Intermediate Similarity NPC90177
0.81 Intermediate Similarity NPC264048
0.81 Intermediate Similarity NPC251017
0.8095 Intermediate Similarity NPC194100
0.8095 Intermediate Similarity NPC208998
0.8095 Intermediate Similarity NPC7921
0.8095 Intermediate Similarity NPC49451
0.809 Intermediate Similarity NPC473420
0.8085 Intermediate Similarity NPC20388
0.8085 Intermediate Similarity NPC128672
0.8085 Intermediate Similarity NPC134321
0.8081 Intermediate Similarity NPC476223
0.8081 Intermediate Similarity NPC81530
0.8081 Intermediate Similarity NPC115862
0.8081 Intermediate Similarity NPC472643
0.8081 Intermediate Similarity NPC476240
0.8081 Intermediate Similarity NPC224720
0.8081 Intermediate Similarity NPC118964
0.8077 Intermediate Similarity NPC43775
0.8077 Intermediate Similarity NPC201992
0.8065 Intermediate Similarity NPC473229
0.8061 Intermediate Similarity NPC260149
0.8061 Intermediate Similarity NPC58942
0.8061 Intermediate Similarity NPC478056
0.8058 Intermediate Similarity NPC286174
0.8058 Intermediate Similarity NPC77947
0.8043 Intermediate Similarity NPC6979
0.8043 Intermediate Similarity NPC325594
0.8043 Intermediate Similarity NPC473226
0.8043 Intermediate Similarity NPC56588
0.8041 Intermediate Similarity NPC476318
0.8041 Intermediate Similarity NPC154526
0.8041 Intermediate Similarity NPC98874
0.8041 Intermediate Similarity NPC471777
0.8041 Intermediate Similarity NPC471822
0.8041 Intermediate Similarity NPC476327
0.8041 Intermediate Similarity NPC7124
0.8041 Intermediate Similarity NPC328371
0.8041 Intermediate Similarity NPC219353
0.8041 Intermediate Similarity NPC327179
0.8041 Intermediate Similarity NPC472362
0.8041 Intermediate Similarity NPC472363
0.8039 Intermediate Similarity NPC475294
0.8039 Intermediate Similarity NPC9457
0.8039 Intermediate Similarity NPC471783
0.8022 Intermediate Similarity NPC120158
0.8022 Intermediate Similarity NPC475193
0.8021 Intermediate Similarity NPC191412
0.8021 Intermediate Similarity NPC114159
0.8021 Intermediate Similarity NPC6818
0.8021 Intermediate Similarity NPC74751
0.8021 Intermediate Similarity NPC103527
0.8021 Intermediate Similarity NPC293086
0.802 Intermediate Similarity NPC284865
0.802 Intermediate Similarity NPC28656
0.802 Intermediate Similarity NPC235889
0.802 Intermediate Similarity NPC96268
0.8019 Intermediate Similarity NPC18547
0.8019 Intermediate Similarity NPC474906
0.8 Intermediate Similarity NPC71348
0.8 Intermediate Similarity NPC472978
0.8 Intermediate Similarity NPC4036
0.8 Intermediate Similarity NPC476081
0.8 Intermediate Similarity NPC73457
0.8 Intermediate Similarity NPC185936
0.8 Intermediate Similarity NPC165250
0.8 Intermediate Similarity NPC56498
0.8 Intermediate Similarity NPC289312
0.8 Intermediate Similarity NPC234042
0.8 Intermediate Similarity NPC158030
0.8 Intermediate Similarity NPC168027
0.8 Intermediate Similarity NPC152117
0.8 Intermediate Similarity NPC233455
0.8 Intermediate Similarity NPC11252
0.8 Intermediate Similarity NPC65120
0.8 Intermediate Similarity NPC474525
0.8 Intermediate Similarity NPC22388
0.8 Intermediate Similarity NPC145067
0.7981 Intermediate Similarity NPC5284
0.7981 Intermediate Similarity NPC129689
0.7981 Intermediate Similarity NPC210005
0.798 Intermediate Similarity NPC144956
0.798 Intermediate Similarity NPC205899
0.798 Intermediate Similarity NPC293890
0.798 Intermediate Similarity NPC327431
0.798 Intermediate Similarity NPC46761
0.7979 Intermediate Similarity NPC77263
0.7979 Intermediate Similarity NPC250592
0.7963 Intermediate Similarity NPC297179

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477436 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
0.8673 High Similarity NPD7128 Approved
0.8673 High Similarity NPD6675 Approved
0.8673 High Similarity NPD6402 Approved
0.8673 High Similarity NPD5739 Approved
0.85 High Similarity NPD7320 Approved
0.85 High Similarity NPD6899 Approved
0.85 High Similarity NPD6881 Approved
0.8416 Intermediate Similarity NPD6373 Approved
0.8416 Intermediate Similarity NPD6372 Approved
0.84 Intermediate Similarity NPD5697 Approved
0.84 Intermediate Similarity NPD5701 Approved
0.8333 Intermediate Similarity NPD7290 Approved
0.8333 Intermediate Similarity NPD6883 Approved
0.8333 Intermediate Similarity NPD7102 Approved
0.8252 Intermediate Similarity NPD6617 Approved
0.8252 Intermediate Similarity NPD6869 Approved
0.8252 Intermediate Similarity NPD8130 Phase 1
0.8252 Intermediate Similarity NPD6649 Approved
0.8252 Intermediate Similarity NPD6650 Approved
0.8252 Intermediate Similarity NPD6847 Approved
0.8235 Intermediate Similarity NPD6013 Approved
0.8235 Intermediate Similarity NPD6012 Approved
0.8235 Intermediate Similarity NPD6014 Approved
0.8173 Intermediate Similarity NPD6882 Approved
0.8173 Intermediate Similarity NPD8297 Approved
0.8144 Intermediate Similarity NPD4755 Approved
0.8137 Intermediate Similarity NPD6011 Approved
0.8077 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.8021 Intermediate Similarity NPD7748 Approved
0.8 Intermediate Similarity NPD7515 Phase 2
0.798 Intermediate Similarity NPD4696 Approved
0.798 Intermediate Similarity NPD5286 Approved
0.798 Intermediate Similarity NPD4700 Approved
0.798 Intermediate Similarity NPD5285 Approved
0.7959 Intermediate Similarity NPD6084 Phase 2
0.7959 Intermediate Similarity NPD7902 Approved
0.7959 Intermediate Similarity NPD6083 Phase 2
0.7822 Intermediate Similarity NPD5224 Approved
0.7822 Intermediate Similarity NPD4633 Approved
0.7822 Intermediate Similarity NPD5226 Approved
0.7822 Intermediate Similarity NPD5211 Phase 2
0.7822 Intermediate Similarity NPD5225 Approved
0.7789 Intermediate Similarity NPD5328 Approved
0.7778 Intermediate Similarity NPD6274 Approved
0.7755 Intermediate Similarity NPD5695 Phase 3
0.7745 Intermediate Similarity NPD5174 Approved
0.7745 Intermediate Similarity NPD5175 Approved
0.7732 Intermediate Similarity NPD6399 Phase 3
0.7727 Intermediate Similarity NPD7100 Approved
0.7727 Intermediate Similarity NPD7101 Approved
0.7723 Intermediate Similarity NPD5223 Approved
0.7677 Intermediate Similarity NPD4697 Phase 3
0.7677 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD5221 Approved
0.7677 Intermediate Similarity NPD5222 Approved
0.767 Intermediate Similarity NPD5141 Approved
0.7653 Intermediate Similarity NPD7900 Approved
0.7653 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD6335 Approved
0.7629 Intermediate Similarity NPD6079 Approved
0.7629 Intermediate Similarity NPD6411 Approved
0.76 Intermediate Similarity NPD5173 Approved
0.7596 Intermediate Similarity NPD4767 Approved
0.7596 Intermediate Similarity NPD4768 Approved
0.7593 Intermediate Similarity NPD4632 Approved
0.7589 Intermediate Similarity NPD6908 Approved
0.7589 Intermediate Similarity NPD6909 Approved
0.7579 Intermediate Similarity NPD3573 Approved
0.7573 Intermediate Similarity NPD4754 Approved
0.7545 Intermediate Similarity NPD6317 Approved
0.7525 Intermediate Similarity NPD5696 Approved
0.75 Intermediate Similarity NPD6672 Approved
0.75 Intermediate Similarity NPD5737 Approved
0.75 Intermediate Similarity NPD6319 Approved
0.7477 Intermediate Similarity NPD6314 Approved
0.7477 Intermediate Similarity NPD6313 Approved
0.7474 Intermediate Similarity NPD3618 Phase 1
0.7455 Intermediate Similarity NPD6868 Approved
0.7453 Intermediate Similarity NPD5128 Approved
0.7453 Intermediate Similarity NPD4730 Approved
0.7453 Intermediate Similarity NPD4729 Approved
0.7429 Intermediate Similarity NPD6008 Approved
0.7423 Intermediate Similarity NPD6101 Approved
0.7423 Intermediate Similarity NPD4753 Phase 2
0.7423 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7492 Approved
0.7387 Intermediate Similarity NPD6009 Approved
0.7387 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD4202 Approved
0.7345 Intermediate Similarity NPD6054 Approved
0.7345 Intermediate Similarity NPD6059 Approved
0.7328 Intermediate Similarity NPD6616 Approved
0.7315 Intermediate Similarity NPD4634 Approved
0.7315 Intermediate Similarity NPD5247 Approved
0.7315 Intermediate Similarity NPD5248 Approved
0.7315 Intermediate Similarity NPD5249 Phase 3
0.7315 Intermediate Similarity NPD5251 Approved
0.7315 Intermediate Similarity NPD5250 Approved
0.7304 Intermediate Similarity NPD7604 Phase 2
0.7304 Intermediate Similarity NPD8328 Phase 3
0.7292 Intermediate Similarity NPD6684 Approved
0.7292 Intermediate Similarity NPD7146 Approved
0.7292 Intermediate Similarity NPD6409 Approved
0.7292 Intermediate Similarity NPD5330 Approved
0.7292 Intermediate Similarity NPD7334 Approved
0.7292 Intermediate Similarity NPD7521 Approved
0.729 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD5983 Phase 2
0.7281 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD7078 Approved
0.7265 Intermediate Similarity NPD8293 Discontinued
0.7263 Intermediate Similarity NPD4786 Approved
0.7248 Intermediate Similarity NPD5216 Approved
0.7248 Intermediate Similarity NPD5215 Approved
0.7248 Intermediate Similarity NPD5217 Approved
0.7245 Intermediate Similarity NPD6673 Approved
0.7245 Intermediate Similarity NPD6080 Approved
0.7245 Intermediate Similarity NPD6904 Approved
0.7234 Intermediate Similarity NPD3667 Approved
0.7232 Intermediate Similarity NPD7115 Discovery
0.7222 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD6370 Approved
0.7204 Intermediate Similarity NPD4695 Discontinued
0.7203 Intermediate Similarity NPD7736 Approved
0.72 Intermediate Similarity NPD5779 Approved
0.72 Intermediate Similarity NPD5778 Approved
0.7184 Intermediate Similarity NPD7638 Approved
0.7179 Intermediate Similarity NPD6336 Discontinued
0.7174 Intermediate Similarity NPD3617 Approved
0.7156 Intermediate Similarity NPD5135 Approved
0.7156 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5169 Approved
0.7156 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6903 Approved
0.7143 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD6016 Approved
0.713 Intermediate Similarity NPD6015 Approved
0.7115 Intermediate Similarity NPD7640 Approved
0.7115 Intermediate Similarity NPD7639 Approved
0.7113 Intermediate Similarity NPD5279 Phase 3
0.71 Intermediate Similarity NPD6050 Approved
0.71 Intermediate Similarity NPD8035 Phase 2
0.71 Intermediate Similarity NPD8034 Phase 2
0.7091 Intermediate Similarity NPD5127 Approved
0.7083 Intermediate Similarity NPD3665 Phase 1
0.7083 Intermediate Similarity NPD3133 Approved
0.7083 Intermediate Similarity NPD3666 Approved
0.7069 Intermediate Similarity NPD5988 Approved
0.7059 Intermediate Similarity NPD5210 Approved
0.7059 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD4629 Approved
0.7021 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD4225 Approved
0.701 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD5329 Approved
0.701 Intermediate Similarity NPD1694 Approved
0.7 Intermediate Similarity NPD5692 Phase 3
0.6981 Remote Similarity NPD7632 Discontinued
0.6977 Remote Similarity NPD7341 Phase 2
0.6972 Remote Similarity NPD5168 Approved
0.6939 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6939 Remote Similarity NPD6098 Approved
0.6931 Remote Similarity NPD5281 Approved
0.6931 Remote Similarity NPD5693 Phase 1
0.6931 Remote Similarity NPD5694 Approved
0.6931 Remote Similarity NPD5284 Approved
0.6907 Remote Similarity NPD4197 Approved
0.6903 Remote Similarity NPD5167 Approved
0.6893 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6882 Remote Similarity NPD6116 Phase 1
0.6881 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6881 Remote Similarity NPD6412 Phase 2
0.6875 Remote Similarity NPD6053 Discontinued
0.6875 Remote Similarity NPD6435 Approved
0.6837 Remote Similarity NPD1696 Phase 3
0.6796 Remote Similarity NPD5282 Discontinued
0.6777 Remote Similarity NPD6033 Approved
0.6774 Remote Similarity NPD6117 Approved
0.6768 Remote Similarity NPD4694 Approved
0.6768 Remote Similarity NPD5280 Approved
0.6768 Remote Similarity NPD5690 Phase 2
0.675 Remote Similarity NPD7507 Approved
0.6737 Remote Similarity NPD7645 Phase 2
0.6735 Remote Similarity NPD3668 Phase 3
0.6731 Remote Similarity NPD5654 Approved
0.6701 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6701 Remote Similarity NPD4221 Approved
0.6701 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD7525 Registered
0.6667 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD7614 Phase 1
0.6667 Remote Similarity NPD5368 Approved
0.6635 Remote Similarity NPD6001 Approved
0.6634 Remote Similarity NPD5208 Approved
0.6632 Remote Similarity NPD6114 Approved
0.6632 Remote Similarity NPD6115 Approved
0.6632 Remote Similarity NPD6697 Approved
0.6632 Remote Similarity NPD6118 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3608607
ZINC  

Physicochemical Properties

Molecular Weight:  412.25
ALogP:  -1.2794
MLogP:  3.11
XLogP:  0.522
# Rotatable Bonds:  17
Polar Surface Area:  124.29
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  29

Download Data

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