Natural Product: NPC477434

Natural Product ID:  NPC477434
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H36O6
Standard InCHIKey:  CBDKPIJNECSIQI-DBPZYVDISA-N
Standard InCHI:  InChI=1S/C22H36O6/c1-14-16(25)12-17-20(4,13-27-15(2)24)18(26)6-7-21(17,5)22(14)9-8-19(3,28-22)10-11-23/h14,17-18,23,26H,6-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22-/m1/s1
Canonical SMILES:  OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)C[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)COC(=O)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
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 IC50 = 36900 nM 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 NPC477434 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
0.9398 High Similarity NPC477440
0.9398 High Similarity NPC477443
0.9286 High Similarity NPC477433
0.9286 High Similarity NPC477444
0.9286 High Similarity NPC477442
0.9036 High Similarity NPC83242
0.9024 High Similarity NPC219535
0.9024 High Similarity NPC237938
0.8974 High Similarity NPC474020
0.8941 High Similarity NPC67653
0.8941 High Similarity NPC471459
0.8916 High Similarity NPC477445
0.8916 High Similarity NPC477205
0.8916 High Similarity NPC473350
0.8824 High Similarity NPC476435
0.8824 High Similarity NPC471221
0.881 High Similarity NPC477441
0.8795 High Similarity NPC471044
0.8795 High Similarity NPC473336
0.8721 High Similarity NPC61688
0.8675 High Similarity NPC15091
0.8636 High Similarity NPC476189
0.8621 High Similarity NPC88337
0.8621 High Similarity NPC475211
0.8605 High Similarity NPC131104
0.8605 High Similarity NPC226491
0.8605 High Similarity NPC3032
0.8605 High Similarity NPC473319
0.8605 High Similarity NPC477614
0.8588 High Similarity NPC476717
0.8571 High Similarity NPC473299
0.8506 High Similarity NPC200580
0.8481 Intermediate Similarity NPC55508
0.8444 Intermediate Similarity NPC287354
0.8444 Intermediate Similarity NPC62407
0.8434 Intermediate Similarity NPC475743
0.8395 Intermediate Similarity NPC307865
0.8372 Intermediate Similarity NPC302111
0.8353 Intermediate Similarity NPC50438
0.8353 Intermediate Similarity NPC475689
0.8353 Intermediate Similarity NPC65133
0.8352 Intermediate Similarity NPC193785
0.8352 Intermediate Similarity NPC163685
0.8333 Intermediate Similarity NPC470424
0.8315 Intermediate Similarity NPC216137
0.8315 Intermediate Similarity NPC475878
0.8313 Intermediate Similarity NPC125366
0.8313 Intermediate Similarity NPC134227
0.8295 Intermediate Similarity NPC24705
0.8295 Intermediate Similarity NPC56962
0.8256 Intermediate Similarity NPC476715
0.8242 Intermediate Similarity NPC82633
0.8235 Intermediate Similarity NPC476721
0.8222 Intermediate Similarity NPC474379
0.8214 Intermediate Similarity NPC476071
0.8202 Intermediate Similarity NPC185529
0.8202 Intermediate Similarity NPC472146
0.8193 Intermediate Similarity NPC201276
0.8193 Intermediate Similarity NPC320144
0.8193 Intermediate Similarity NPC80891
0.8172 Intermediate Similarity NPC474793
0.8171 Intermediate Similarity NPC471151
0.8171 Intermediate Similarity NPC143250
0.8161 Intermediate Similarity NPC80700
0.8152 Intermediate Similarity NPC116683
0.8152 Intermediate Similarity NPC329910
0.8152 Intermediate Similarity NPC235109
0.814 Intermediate Similarity NPC181871
0.814 Intermediate Similarity NPC25037
0.814 Intermediate Similarity NPC9060
0.814 Intermediate Similarity NPC34984
0.814 Intermediate Similarity NPC319909
0.8132 Intermediate Similarity NPC309127
0.8132 Intermediate Similarity NPC247877
0.8125 Intermediate Similarity NPC474755
0.8118 Intermediate Similarity NPC61107
0.8118 Intermediate Similarity NPC289486
0.8111 Intermediate Similarity NPC52756
0.8095 Intermediate Similarity NPC472943
0.8095 Intermediate Similarity NPC472951
0.8072 Intermediate Similarity NPC171426
0.8072 Intermediate Similarity NPC475725
0.8072 Intermediate Similarity NPC34046
0.8072 Intermediate Similarity NPC324700
0.8072 Intermediate Similarity NPC185465
0.8072 Intermediate Similarity NPC80089
0.8072 Intermediate Similarity NPC224802
0.8068 Intermediate Similarity NPC263802
0.8068 Intermediate Similarity NPC239938
0.8068 Intermediate Similarity NPC470920
0.8065 Intermediate Similarity NPC253586
0.8046 Intermediate Similarity NPC131350
0.8046 Intermediate Similarity NPC62572
0.8046 Intermediate Similarity NPC474572
0.8043 Intermediate Similarity NPC470232
0.8043 Intermediate Similarity NPC470229
0.8043 Intermediate Similarity NPC17336
0.8 Intermediate Similarity NPC236585
0.8 Intermediate Similarity NPC289148
0.8 Intermediate Similarity NPC163963
0.8 Intermediate Similarity NPC280781
0.8 Intermediate Similarity NPC52899
0.8 Intermediate Similarity NPC58631
0.8 Intermediate Similarity NPC77756
0.8 Intermediate Similarity NPC50658
0.8 Intermediate Similarity NPC46848
0.8 Intermediate Similarity NPC470114
0.8 Intermediate Similarity NPC48756
0.7979 Intermediate Similarity NPC472144
0.7979 Intermediate Similarity NPC471038
0.7978 Intermediate Similarity NPC236459
0.7978 Intermediate Similarity NPC221993
0.7978 Intermediate Similarity NPC476379
0.7976 Intermediate Similarity NPC275243
0.7957 Intermediate Similarity NPC475785
0.7957 Intermediate Similarity NPC475765
0.7955 Intermediate Similarity NPC248216
0.7955 Intermediate Similarity NPC475729
0.7955 Intermediate Similarity NPC472272
0.7955 Intermediate Similarity NPC474215
0.7955 Intermediate Similarity NPC120395
0.7952 Intermediate Similarity NPC477918
0.7949 Intermediate Similarity NPC472984
0.7949 Intermediate Similarity NPC41542
0.7938 Intermediate Similarity NPC88469
0.7935 Intermediate Similarity NPC470385
0.7935 Intermediate Similarity NPC475118
0.7935 Intermediate Similarity NPC47853
0.7935 Intermediate Similarity NPC470386
0.7931 Intermediate Similarity NPC105895
0.7927 Intermediate Similarity NPC159789
0.7917 Intermediate Similarity NPC470172
0.7917 Intermediate Similarity NPC88203
0.7917 Intermediate Similarity NPC76866
0.7917 Intermediate Similarity NPC148628
0.7917 Intermediate Similarity NPC471254
0.7917 Intermediate Similarity NPC246736
0.7917 Intermediate Similarity NPC275990
0.7917 Intermediate Similarity NPC286519
0.7917 Intermediate Similarity NPC214946
0.7917 Intermediate Similarity NPC124544
0.7917 Intermediate Similarity NPC304832
0.7907 Intermediate Similarity NPC242771
0.7907 Intermediate Similarity NPC477447
0.7907 Intermediate Similarity NPC100366
0.7907 Intermediate Similarity NPC311642
0.7907 Intermediate Similarity NPC164289
0.7907 Intermediate Similarity NPC13494
0.7907 Intermediate Similarity NPC477446
0.7907 Intermediate Similarity NPC470155
0.7901 Intermediate Similarity NPC109510
0.7895 Intermediate Similarity NPC108371
0.7895 Intermediate Similarity NPC94906
0.7895 Intermediate Similarity NPC287676
0.7882 Intermediate Similarity NPC477851
0.7872 Intermediate Similarity NPC472145
0.7872 Intermediate Similarity NPC111187
0.7872 Intermediate Similarity NPC190080
0.7857 Intermediate Similarity NPC252483
0.7857 Intermediate Similarity NPC191345
0.7835 Intermediate Similarity NPC473406
0.7835 Intermediate Similarity NPC471253
0.7835 Intermediate Similarity NPC87927
0.7831 Intermediate Similarity NPC471046
0.7831 Intermediate Similarity NPC477933
0.7831 Intermediate Similarity NPC4209
0.7831 Intermediate Similarity NPC477932
0.7826 Intermediate Similarity NPC147272
0.7816 Intermediate Similarity NPC268578
0.7816 Intermediate Similarity NPC227170
0.7816 Intermediate Similarity NPC472847
0.7816 Intermediate Similarity NPC217559
0.7816 Intermediate Similarity NPC292458
0.7812 Intermediate Similarity NPC75941
0.7802 Intermediate Similarity NPC50443
0.7802 Intermediate Similarity NPC18536
0.7791 Intermediate Similarity NPC470156
0.7791 Intermediate Similarity NPC470154
0.7789 Intermediate Similarity NPC98837
0.7789 Intermediate Similarity NPC78427
0.7789 Intermediate Similarity NPC20479
0.7789 Intermediate Similarity NPC474724
0.7789 Intermediate Similarity NPC38296
0.7789 Intermediate Similarity NPC472028
0.7789 Intermediate Similarity NPC162459
0.7789 Intermediate Similarity NPC28864
0.7789 Intermediate Similarity NPC16911
0.7789 Intermediate Similarity NPC253995
0.7789 Intermediate Similarity NPC38471
0.7766 Intermediate Similarity NPC29410
0.7766 Intermediate Similarity NPC470387
0.7766 Intermediate Similarity NPC200054
0.7766 Intermediate Similarity NPC476728
0.7755 Intermediate Similarity NPC98603
0.7753 Intermediate Similarity NPC103782
0.7753 Intermediate Similarity NPC114378
0.7742 Intermediate Similarity NPC469982
0.7738 Intermediate Similarity NPC207010
0.7738 Intermediate Similarity NPC317913
0.7738 Intermediate Similarity NPC112463

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477434 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
0.8072 Intermediate Similarity NPD6114 Approved
0.8072 Intermediate Similarity NPD6115 Approved
0.8072 Intermediate Similarity NPD6697 Approved
0.8072 Intermediate Similarity NPD6118 Approved
0.7927 Intermediate Similarity NPD3703 Phase 2
0.7831 Intermediate Similarity NPD6117 Approved
0.7738 Intermediate Similarity NPD6116 Phase 1
0.759 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7525 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD3702 Approved
0.7273 Intermediate Similarity NPD1700 Approved
0.7143 Intermediate Similarity NPD5777 Approved
0.7059 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD4245 Approved
0.7024 Intermediate Similarity NPD4244 Approved
0.699 Remote Similarity NPD7128 Approved
0.699 Remote Similarity NPD6402 Approved
0.699 Remote Similarity NPD5739 Approved
0.699 Remote Similarity NPD6675 Approved
0.6988 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6988 Remote Similarity NPD5360 Phase 3
0.6951 Remote Similarity NPD4224 Phase 2
0.6941 Remote Similarity NPD6081 Approved
0.6905 Remote Similarity NPD3698 Phase 2
0.6882 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6857 Remote Similarity NPD6881 Approved
0.6857 Remote Similarity NPD6899 Approved
0.6857 Remote Similarity NPD7320 Approved
0.6842 Remote Similarity NPD7492 Approved
0.6824 Remote Similarity NPD4789 Approved
0.6804 Remote Similarity NPD8034 Phase 2
0.6804 Remote Similarity NPD8035 Phase 2
0.6792 Remote Similarity NPD6373 Approved
0.6792 Remote Similarity NPD6372 Approved
0.6786 Remote Similarity NPD6054 Approved
0.6786 Remote Similarity NPD6319 Approved
0.6786 Remote Similarity NPD6059 Approved
0.6783 Remote Similarity NPD6616 Approved
0.6762 Remote Similarity NPD5697 Approved
0.6762 Remote Similarity NPD5701 Approved
0.6733 Remote Similarity NPD7638 Approved
0.6729 Remote Similarity NPD7290 Approved
0.6729 Remote Similarity NPD6883 Approved
0.6729 Remote Similarity NPD7102 Approved
0.6726 Remote Similarity NPD6921 Approved
0.6724 Remote Similarity NPD8293 Discontinued
0.6724 Remote Similarity NPD7078 Approved
0.6706 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6008 Approved
0.6667 Remote Similarity NPD4238 Approved
0.6667 Remote Similarity NPD6649 Approved
0.6667 Remote Similarity NPD6650 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD3671 Phase 1
0.6667 Remote Similarity NPD4802 Phase 2
0.6667 Remote Similarity NPD7748 Approved
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD7640 Approved
0.6667 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD7736 Approved
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6617 Approved
0.6667 Remote Similarity NPD7639 Approved
0.6636 Remote Similarity NPD6012 Approved
0.6636 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6013 Approved
0.6636 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6014 Approved
0.6633 Remote Similarity NPD7515 Phase 2
0.6633 Remote Similarity NPD6411 Approved
0.6606 Remote Similarity NPD6882 Approved
0.6606 Remote Similarity NPD8297 Approved
0.6598 Remote Similarity NPD5328 Approved
0.6588 Remote Similarity NPD229 Approved
0.6579 Remote Similarity NPD6016 Approved
0.6579 Remote Similarity NPD6015 Approved
0.6566 Remote Similarity NPD6399 Phase 3
0.6566 Remote Similarity NPD5779 Approved
0.6566 Remote Similarity NPD5778 Approved
0.6552 Remote Similarity NPD4758 Discontinued
0.6545 Remote Similarity NPD4632 Approved
0.6542 Remote Similarity NPD6011 Approved
0.6538 Remote Similarity NPD7632 Discontinued
0.6522 Remote Similarity NPD6928 Phase 2
0.6522 Remote Similarity NPD5988 Approved
0.6514 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6505 Remote Similarity NPD8418 Phase 2
0.6484 Remote Similarity NPD5364 Discontinued
0.6471 Remote Similarity NPD4755 Approved
0.6471 Remote Similarity NPD6083 Phase 2
0.6471 Remote Similarity NPD6084 Phase 2
0.6471 Remote Similarity NPD7902 Approved
0.6466 Remote Similarity NPD8328 Phase 3
0.6465 Remote Similarity NPD6079 Approved
0.6452 Remote Similarity NPD1779 Approved
0.6452 Remote Similarity NPD1780 Approved
0.6429 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6101 Approved
0.6422 Remote Similarity NPD4634 Approved
0.6422 Remote Similarity NPD5955 Clinical (unspecified phase)
0.641 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6408 Remote Similarity NPD4225 Approved
0.6396 Remote Similarity NPD8133 Approved
0.6372 Remote Similarity NPD6009 Approved
0.6372 Remote Similarity NPD7115 Discovery
0.6346 Remote Similarity NPD4700 Approved
0.6346 Remote Similarity NPD5286 Approved
0.6346 Remote Similarity NPD4696 Approved
0.6346 Remote Similarity NPD5285 Approved
0.6333 Remote Similarity NPD7319 Approved
0.6325 Remote Similarity NPD7604 Phase 2
0.6316 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6316 Remote Similarity NPD3669 Approved
0.631 Remote Similarity NPD7909 Approved
0.6293 Remote Similarity NPD5983 Phase 2
0.6289 Remote Similarity NPD3618 Phase 1
0.6283 Remote Similarity NPD6274 Approved
0.6261 Remote Similarity NPD7100 Approved
0.6261 Remote Similarity NPD7101 Approved
0.625 Remote Similarity NPD6033 Approved
0.625 Remote Similarity NPD4786 Approved
0.6235 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6226 Remote Similarity NPD5224 Approved
0.6226 Remote Similarity NPD5226 Approved
0.6226 Remote Similarity NPD5211 Phase 2
0.6226 Remote Similarity NPD5225 Approved
0.6226 Remote Similarity NPD4633 Approved
0.6224 Remote Similarity NPD3573 Approved
0.622 Remote Similarity NPD3198 Approved
0.6218 Remote Similarity NPD7507 Approved
0.6218 Remote Similarity NPD6336 Discontinued
0.6214 Remote Similarity NPD4697 Phase 3
0.6214 Remote Similarity NPD5221 Approved
0.6214 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6214 Remote Similarity NPD5222 Approved
0.6211 Remote Similarity NPD3667 Approved
0.6211 Remote Similarity NPD7345 Approved
0.6176 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7900 Approved
0.6174 Remote Similarity NPD6335 Approved
0.6168 Remote Similarity NPD5175 Approved
0.6168 Remote Similarity NPD5174 Approved
0.6154 Remote Similarity NPD5173 Approved
0.6154 Remote Similarity NPD6909 Approved
0.6154 Remote Similarity NPD6908 Approved
0.6147 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6147 Remote Similarity NPD6412 Phase 2
0.6146 Remote Similarity NPD4788 Approved
0.614 Remote Similarity NPD6940 Discontinued
0.614 Remote Similarity NPD6868 Approved
0.6139 Remote Similarity NPD7637 Suspended
0.6132 Remote Similarity NPD5223 Approved
0.6122 Remote Similarity NPD6684 Approved
0.6122 Remote Similarity NPD7521 Approved
0.6122 Remote Similarity NPD5330 Approved
0.6122 Remote Similarity NPD7146 Approved
0.6122 Remote Similarity NPD7334 Approved
0.6122 Remote Similarity NPD6409 Approved
0.6122 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6118 Remote Similarity NPD371 Approved
0.6117 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6117 Remote Similarity NPD5695 Phase 3
0.6111 Remote Similarity NPD5141 Approved
0.6111 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6111 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5696 Approved
0.6091 Remote Similarity NPD6686 Approved
0.6087 Remote Similarity NPD6317 Approved
0.6078 Remote Similarity NPD8171 Discontinued
0.6078 Remote Similarity NPD4202 Approved
0.6075 Remote Similarity NPD8086 Approved
0.6075 Remote Similarity NPD8084 Approved
0.6075 Remote Similarity NPD8085 Approved
0.6075 Remote Similarity NPD8082 Approved
0.6075 Remote Similarity NPD8083 Approved
0.6075 Remote Similarity NPD8138 Approved
0.6075 Remote Similarity NPD8139 Approved
0.6067 Remote Similarity NPD4787 Phase 1
0.6067 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6055 Remote Similarity NPD4768 Approved
0.6055 Remote Similarity NPD4767 Approved
0.6042 Remote Similarity NPD6435 Approved
0.6034 Remote Similarity NPD6313 Approved
0.6034 Remote Similarity NPD6314 Approved
0.6019 Remote Similarity NPD8275 Approved
0.6019 Remote Similarity NPD5282 Discontinued
0.6019 Remote Similarity NPD8276 Approved
0.6019 Remote Similarity NPD4754 Approved
0.6017 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6 Remote Similarity NPD5737 Approved
0.6 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6 Remote Similarity NPD6672 Approved
0.6 Remote Similarity NPD6903 Approved
0.6 Remote Similarity NPD4264 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3608604
ZINC  

Physicochemical Properties

Molecular Weight:  396.25
ALogP:  -0.8365
MLogP:  3.22
XLogP:  1.729
# Rotatable Bonds:  12
Polar Surface Area:  93.06
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  28

Download Data

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