Natural Product: NPC477446

Natural Product ID:  NPC477446
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H44O10
Standard InCHIKey:  LJJAQHAGUJRDBC-BZQYOABPSA-N
Standard InCHI:  InChI=1S/C28H44O10/c1-16-22(33)23(37-20(5)32)24-26(7,15-35-18(3)30)21(36-19(4)31)9-10-27(24,8)28(16)12-11-25(6,38-28)13-14-34-17(2)29/h16,21-24,33H,9-15H2,1-8H3/t16-,21-,22-,23-,24+,25+,26+,27+,28-/m1/s1
Canonical SMILES:  CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)CC[C@H]([C@]1(C)COC(=O)C)OC(=O)C)OC(=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 IC50 = 11000 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 NPC477446 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 NPC470155
1.0 High Similarity NPC477447
0.9868 High Similarity NPC470156
0.9868 High Similarity NPC470154
0.9231 High Similarity NPC472951
0.9231 High Similarity NPC472943
0.9146 High Similarity NPC213658
0.9146 High Similarity NPC45833
0.9146 High Similarity NPC62202
0.9146 High Similarity NPC110365
0.8974 High Similarity NPC43463
0.8947 High Similarity NPC470151
0.8875 High Similarity NPC211049
0.8795 High Similarity NPC471411
0.8795 High Similarity NPC471410
0.8795 High Similarity NPC215968
0.8795 High Similarity NPC155531
0.8795 High Similarity NPC477283
0.878 High Similarity NPC18953
0.8765 High Similarity NPC60018
0.8765 High Similarity NPC202688
0.8765 High Similarity NPC154043
0.875 High Similarity NPC186594
0.8718 High Similarity NPC136424
0.8675 High Similarity NPC266651
0.8642 High Similarity NPC116320
0.8642 High Similarity NPC119922
0.8621 High Similarity NPC475307
0.859 High Similarity NPC472950
0.859 High Similarity NPC472952
0.8588 High Similarity NPC476435
0.8588 High Similarity NPC476379
0.8588 High Similarity NPC470872
0.8537 High Similarity NPC216800
0.85 High Similarity NPC191345
0.85 High Similarity NPC252483
0.8471 Intermediate Similarity NPC5943
0.8434 Intermediate Similarity NPC241959
0.8434 Intermediate Similarity NPC111582
0.8434 Intermediate Similarity NPC477285
0.8391 Intermediate Similarity NPC470114
0.8375 Intermediate Similarity NPC476719
0.8372 Intermediate Similarity NPC471221
0.8353 Intermediate Similarity NPC131365
0.8313 Intermediate Similarity NPC286719
0.8313 Intermediate Similarity NPC477284
0.8313 Intermediate Similarity NPC477286
0.8295 Intermediate Similarity NPC473066
0.8293 Intermediate Similarity NPC474714
0.8293 Intermediate Similarity NPC186588
0.8256 Intermediate Similarity NPC471377
0.8235 Intermediate Similarity NPC235402
0.8235 Intermediate Similarity NPC477445
0.8228 Intermediate Similarity NPC472945
0.8228 Intermediate Similarity NPC472944
0.8202 Intermediate Similarity NPC256104
0.8202 Intermediate Similarity NPC122083
0.8202 Intermediate Similarity NPC182740
0.8202 Intermediate Similarity NPC211845
0.8193 Intermediate Similarity NPC190940
0.8193 Intermediate Similarity NPC71541
0.8171 Intermediate Similarity NPC477282
0.8171 Intermediate Similarity NPC81074
0.8161 Intermediate Similarity NPC201607
0.8161 Intermediate Similarity NPC56777
0.8158 Intermediate Similarity NPC476928
0.814 Intermediate Similarity NPC246347
0.814 Intermediate Similarity NPC228593
0.814 Intermediate Similarity NPC268633
0.814 Intermediate Similarity NPC279260
0.814 Intermediate Similarity NPC235196
0.8118 Intermediate Similarity NPC320824
0.8101 Intermediate Similarity NPC123122
0.8095 Intermediate Similarity NPC2096
0.8095 Intermediate Similarity NPC208912
0.809 Intermediate Similarity NPC219516
0.8072 Intermediate Similarity NPC471217
0.8072 Intermediate Similarity NPC471216
0.8072 Intermediate Similarity NPC16449
0.8068 Intermediate Similarity NPC477443
0.8068 Intermediate Similarity NPC477440
0.8065 Intermediate Similarity NPC188968
0.8065 Intermediate Similarity NPC51579
0.8049 Intermediate Similarity NPC272841
0.8023 Intermediate Similarity NPC93616
0.8022 Intermediate Similarity NPC57964
0.8022 Intermediate Similarity NPC94582
0.8 Intermediate Similarity NPC213737
0.8 Intermediate Similarity NPC474253
0.8 Intermediate Similarity NPC474346
0.8 Intermediate Similarity NPC475820
0.8 Intermediate Similarity NPC474284
0.8 Intermediate Similarity NPC69953
0.7978 Intermediate Similarity NPC477442
0.7978 Intermediate Similarity NPC18536
0.7978 Intermediate Similarity NPC477444
0.7978 Intermediate Similarity NPC50443
0.7978 Intermediate Similarity NPC477433
0.7976 Intermediate Similarity NPC475743
0.7976 Intermediate Similarity NPC73515
0.7957 Intermediate Similarity NPC471374
0.7957 Intermediate Similarity NPC209798
0.7957 Intermediate Similarity NPC471375
0.7952 Intermediate Similarity NPC476176
0.7952 Intermediate Similarity NPC477287
0.7949 Intermediate Similarity NPC470833
0.7935 Intermediate Similarity NPC237071
0.7935 Intermediate Similarity NPC169270
0.7935 Intermediate Similarity NPC306797
0.7935 Intermediate Similarity NPC203434
0.7935 Intermediate Similarity NPC292718
0.7935 Intermediate Similarity NPC111834
0.7935 Intermediate Similarity NPC116683
0.7935 Intermediate Similarity NPC238796
0.7935 Intermediate Similarity NPC235109
0.7931 Intermediate Similarity NPC474008
0.7931 Intermediate Similarity NPC114378
0.7931 Intermediate Similarity NPC107603
0.7931 Intermediate Similarity NPC103782
0.7927 Intermediate Similarity NPC11907
0.7927 Intermediate Similarity NPC64081
0.7927 Intermediate Similarity NPC307865
0.7927 Intermediate Similarity NPC133596
0.7927 Intermediate Similarity NPC474574
0.7912 Intermediate Similarity NPC191915
0.7912 Intermediate Similarity NPC151214
0.7907 Intermediate Similarity NPC473299
0.7907 Intermediate Similarity NPC65133
0.7907 Intermediate Similarity NPC477434
0.7901 Intermediate Similarity NPC158208
0.7901 Intermediate Similarity NPC186851
0.7901 Intermediate Similarity NPC243027
0.7901 Intermediate Similarity NPC196136
0.7889 Intermediate Similarity NPC216137
0.7875 Intermediate Similarity NPC476718
0.7872 Intermediate Similarity NPC471426
0.7872 Intermediate Similarity NPC471428
0.7872 Intermediate Similarity NPC471427
0.7849 Intermediate Similarity NPC274793
0.7831 Intermediate Similarity NPC147993
0.7831 Intermediate Similarity NPC471045
0.7831 Intermediate Similarity NPC177343
0.7826 Intermediate Similarity NPC82633
0.7826 Intermediate Similarity NPC241047
0.7816 Intermediate Similarity NPC476715
0.7812 Intermediate Similarity NPC61442
0.7805 Intermediate Similarity NPC107963
0.7791 Intermediate Similarity NPC15091
0.7791 Intermediate Similarity NPC29342
0.7791 Intermediate Similarity NPC2572
0.7789 Intermediate Similarity NPC49532
0.7789 Intermediate Similarity NPC475574
0.7778 Intermediate Similarity NPC472146
0.7778 Intermediate Similarity NPC470262
0.7778 Intermediate Similarity NPC10476
0.7778 Intermediate Similarity NPC192501
0.7778 Intermediate Similarity NPC185529
0.7778 Intermediate Similarity NPC228994
0.7766 Intermediate Similarity NPC292775
0.7766 Intermediate Similarity NPC472144
0.7763 Intermediate Similarity NPC94897
0.7753 Intermediate Similarity NPC128475
0.7753 Intermediate Similarity NPC470260
0.7753 Intermediate Similarity NPC75443
0.7742 Intermediate Similarity NPC156377
0.7742 Intermediate Similarity NPC163685
0.7742 Intermediate Similarity NPC475785
0.7742 Intermediate Similarity NPC252056
0.7742 Intermediate Similarity NPC475765
0.7742 Intermediate Similarity NPC296936
0.7738 Intermediate Similarity NPC220379
0.7727 Intermediate Similarity NPC64862
0.7727 Intermediate Similarity NPC471240
0.7717 Intermediate Similarity NPC477224
0.7717 Intermediate Similarity NPC113500
0.7717 Intermediate Similarity NPC3538
0.7711 Intermediate Similarity NPC212453
0.7711 Intermediate Similarity NPC302578
0.7711 Intermediate Similarity NPC128951
0.7711 Intermediate Similarity NPC105208
0.7711 Intermediate Similarity NPC192046
0.7711 Intermediate Similarity NPC477227
0.7711 Intermediate Similarity NPC171658
0.7708 Intermediate Similarity NPC471254
0.7692 Intermediate Similarity NPC41838
0.7692 Intermediate Similarity NPC91251
0.7692 Intermediate Similarity NPC293609
0.7684 Intermediate Similarity NPC79303
0.7683 Intermediate Similarity NPC270306
0.7683 Intermediate Similarity NPC91387
0.7683 Intermediate Similarity NPC231680
0.7674 Intermediate Similarity NPC475388
0.7674 Intermediate Similarity NPC242771
0.7674 Intermediate Similarity NPC121121
0.7674 Intermediate Similarity NPC100366
0.7674 Intermediate Similarity NPC164289
0.7674 Intermediate Similarity NPC311642
0.7667 Intermediate Similarity NPC20822
0.7667 Intermediate Similarity NPC82955
0.766 Intermediate Similarity NPC472145

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477446 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
0.7848 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD371 Approved
0.7284 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD6697 Approved
0.7209 Intermediate Similarity NPD6118 Approved
0.7209 Intermediate Similarity NPD6115 Approved
0.7209 Intermediate Similarity NPD6114 Approved
0.7157 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD6116 Phase 1
0.7087 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7053 Intermediate Similarity NPD8171 Discontinued
0.6977 Remote Similarity NPD6117 Approved
0.69 Remote Similarity NPD1700 Approved
0.6857 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6854 Remote Similarity NPD6928 Phase 2
0.6818 Remote Similarity NPD7516 Approved
0.6813 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3669 Approved
0.6762 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6727 Remote Similarity NPD7327 Approved
0.6727 Remote Similarity NPD7328 Approved
0.6699 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6571 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6569 Remote Similarity NPD5344 Discontinued
0.6552 Remote Similarity NPD1810 Approved
0.6552 Remote Similarity NPD1811 Approved
0.6549 Remote Similarity NPD6921 Approved
0.6514 Remote Similarity NPD8133 Approved
0.6477 Remote Similarity NPD3703 Phase 2
0.6404 Remote Similarity NPD8378 Approved
0.6404 Remote Similarity NPD8296 Approved
0.6404 Remote Similarity NPD8380 Approved
0.6404 Remote Similarity NPD8335 Approved
0.6404 Remote Similarity NPD8379 Approved
0.6373 Remote Similarity NPD7638 Approved
0.6373 Remote Similarity NPD4225 Approved
0.6354 Remote Similarity NPD7524 Approved
0.6322 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8294 Approved
0.6316 Remote Similarity NPD8377 Approved
0.6311 Remote Similarity NPD7640 Approved
0.6311 Remote Similarity NPD7639 Approved
0.6292 Remote Similarity NPD3702 Approved
0.6279 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6279 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6263 Remote Similarity NPD8035 Phase 2
0.6263 Remote Similarity NPD8034 Phase 2
0.6261 Remote Similarity NPD8033 Approved
0.6207 Remote Similarity NPD4787 Phase 1
0.6207 Remote Similarity NPD2687 Approved
0.6207 Remote Similarity NPD2686 Approved
0.6207 Remote Similarity NPD2254 Approved
0.6204 Remote Similarity NPD6686 Approved
0.6195 Remote Similarity NPD8295 Clinical (unspecified phase)
0.619 Remote Similarity NPD7632 Discontinued
0.6174 Remote Similarity NPD6319 Approved
0.6154 Remote Similarity NPD6648 Approved
0.6146 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5777 Approved
0.6129 Remote Similarity NPD7525 Registered
0.6126 Remote Similarity NPD8297 Approved
0.6121 Remote Similarity NPD7503 Approved
0.6106 Remote Similarity NPD6940 Discontinued
0.6071 Remote Similarity NPD4632 Approved
0.6064 Remote Similarity NPD1780 Approved
0.6064 Remote Similarity NPD1779 Approved
0.605 Remote Similarity NPD7507 Approved
0.6042 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6033 Remote Similarity NPD7319 Approved
0.6023 Remote Similarity NPD4245 Approved
0.6023 Remote Similarity NPD4244 Approved
0.6019 Remote Similarity NPD6675 Approved
0.6019 Remote Similarity NPD5739 Approved
0.6019 Remote Similarity NPD7128 Approved
0.6019 Remote Similarity NPD6402 Approved
0.6 Remote Similarity NPD6372 Approved
0.6 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6 Remote Similarity NPD6373 Approved
0.5977 Remote Similarity NPD5360 Phase 3
0.5977 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5966 Remote Similarity NPD7492 Approved
0.5963 Remote Similarity NPD6412 Phase 2
0.5955 Remote Similarity NPD6081 Approved
0.5938 Remote Similarity NPD6695 Phase 3
0.593 Remote Similarity NPD4224 Phase 2
0.5922 Remote Similarity NPD7991 Discontinued
0.5917 Remote Similarity NPD6616 Approved
0.5909 Remote Similarity NPD6881 Approved
0.5909 Remote Similarity NPD6899 Approved
0.5909 Remote Similarity NPD7320 Approved
0.5909 Remote Similarity NPD3698 Phase 2
0.5897 Remote Similarity NPD6059 Approved
0.5897 Remote Similarity NPD6054 Approved
0.5893 Remote Similarity NPD6649 Approved
0.5893 Remote Similarity NPD6650 Approved
0.5882 Remote Similarity NPD6399 Phase 3
0.5882 Remote Similarity NPD8328 Phase 3
0.5882 Remote Similarity NPD7909 Approved
0.5868 Remote Similarity NPD7078 Approved
0.5868 Remote Similarity NPD8293 Discontinued
0.5851 Remote Similarity NPD7645 Phase 2
0.5849 Remote Similarity NPD8418 Phase 2
0.5843 Remote Similarity NPD4789 Approved
0.5842 Remote Similarity NPD3168 Discontinued
0.5841 Remote Similarity NPD6882 Approved
0.5825 Remote Similarity NPD7748 Approved
0.582 Remote Similarity NPD7736 Approved
0.5818 Remote Similarity NPD5697 Approved
0.5818 Remote Similarity NPD5701 Approved
0.581 Remote Similarity NPD7902 Approved
0.5804 Remote Similarity NPD7102 Approved
0.5804 Remote Similarity NPD7290 Approved
0.5804 Remote Similarity NPD6883 Approved
0.5798 Remote Similarity NPD6370 Approved
0.5794 Remote Similarity NPD4159 Approved
0.5784 Remote Similarity NPD7515 Phase 2
0.5784 Remote Similarity NPD7637 Suspended
0.5776 Remote Similarity NPD6009 Approved
0.5776 Remote Similarity NPD7115 Discovery
0.5752 Remote Similarity NPD8130 Phase 1
0.5752 Remote Similarity NPD6617 Approved
0.5752 Remote Similarity NPD6869 Approved
0.5752 Remote Similarity NPD6847 Approved
0.575 Remote Similarity NPD7604 Phase 2
0.5745 Remote Similarity NPD3671 Phase 1
0.5727 Remote Similarity NPD6008 Approved
0.5714 Remote Similarity NPD6015 Approved
0.5714 Remote Similarity NPD5983 Phase 2
0.5714 Remote Similarity NPD6014 Approved
0.5714 Remote Similarity NPD6012 Approved
0.5714 Remote Similarity NPD6016 Approved
0.5714 Remote Similarity NPD6013 Approved
0.57 Remote Similarity NPD7750 Discontinued
0.5667 Remote Similarity NPD5988 Approved
0.566 Remote Similarity NPD6084 Phase 2
0.566 Remote Similarity NPD6083 Phase 2
0.5658 Remote Similarity NPD385 Approved
0.5658 Remote Similarity NPD384 Approved
0.5656 Remote Similarity NPD6336 Discontinued
0.5636 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5636 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5625 Remote Similarity NPD6011 Approved
0.5625 Remote Similarity NPD6931 Approved
0.5625 Remote Similarity NPD6930 Phase 2
0.5625 Remote Similarity NPD8174 Phase 2
0.5618 Remote Similarity NPD229 Approved
0.5614 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5604 Remote Similarity NPD4758 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3608602
ZINC  

Physicochemical Properties

Molecular Weight:  540.29
ALogP:  -0.653
MLogP:  3.44
XLogP:  3.332
# Rotatable Bonds:  20
Polar Surface Area:  134.66
# H-Bond Aceptor:  10
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  38

Download Data

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