Natural Product: NPC472943

Natural Product ID:  NPC472943
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H36O5
Standard InCHIKey:  GWONDNYOBDCCGQ-GROCBPGISA-N
Standard InCHI:  InChI=1S/C22H36O5/c1-14(24)25-13-22(18(12-23)27-22)17-11-16-20(4)9-6-8-19(2,3)15(20)7-10-21(16,5)26-17/h15-18,23H,6-13H2,1-5H3/t15-,16+,17-,18-,20-,21+,22+/m0/s1
Canonical SMILES:  OC[C@@H]1O[C@]1(COC(=O)C)[C@@H]1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)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
NPO33325 silphium laciniatum Species Asteraceae Eukaryota PMID[26287548]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT397 Cell Line NCI-H460 Homo sapiens IC50 > 10000 nM 19064900

  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 NPC472943 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 NPC472951
0.9324 High Similarity NPC472950
0.9324 High Similarity NPC472952
0.9231 High Similarity NPC477446
0.9231 High Similarity NPC470155
0.9231 High Similarity NPC477447
0.9103 High Similarity NPC470156
0.9103 High Similarity NPC470154
0.9 High Similarity NPC18953
0.8947 High Similarity NPC136424
0.8795 High Similarity NPC470872
0.878 High Similarity NPC155531
0.878 High Similarity NPC215968
0.878 High Similarity NPC471411
0.878 High Similarity NPC471410
0.8734 High Similarity NPC186594
0.8718 High Similarity NPC252483
0.8718 High Similarity NPC191345
0.8718 High Similarity NPC43463
0.8675 High Similarity NPC110365
0.8675 High Similarity NPC45833
0.8675 High Similarity NPC62202
0.8675 High Similarity NPC213658
0.8659 High Similarity NPC235402
0.8642 High Similarity NPC477285
0.8642 High Similarity NPC111582
0.8605 High Similarity NPC475307
0.859 High Similarity NPC476719
0.8571 High Similarity NPC476379
0.8554 High Similarity NPC477283
0.8519 High Similarity NPC216800
0.8519 High Similarity NPC60018
0.8519 High Similarity NPC477286
0.8519 High Similarity NPC202688
0.8519 High Similarity NPC286719
0.8519 High Similarity NPC154043
0.85 High Similarity NPC186588
0.8488 Intermediate Similarity NPC473066
0.8452 Intermediate Similarity NPC5943
0.8442 Intermediate Similarity NPC470151
0.8442 Intermediate Similarity NPC472944
0.8442 Intermediate Similarity NPC472945
0.8434 Intermediate Similarity NPC266651
0.8395 Intermediate Similarity NPC190940
0.8395 Intermediate Similarity NPC211049
0.8378 Intermediate Similarity NPC476928
0.8353 Intermediate Similarity NPC471221
0.8353 Intermediate Similarity NPC476435
0.8333 Intermediate Similarity NPC186851
0.8333 Intermediate Similarity NPC131365
0.8312 Intermediate Similarity NPC123122
0.8293 Intermediate Similarity NPC2096
0.8293 Intermediate Similarity NPC208912
0.8272 Intermediate Similarity NPC471217
0.8272 Intermediate Similarity NPC474714
0.8272 Intermediate Similarity NPC471216
0.8272 Intermediate Similarity NPC16449
0.8193 Intermediate Similarity NPC474346
0.8193 Intermediate Similarity NPC474253
0.8193 Intermediate Similarity NPC475820
0.8193 Intermediate Similarity NPC474284
0.8193 Intermediate Similarity NPC213737
0.8182 Intermediate Similarity NPC122083
0.8182 Intermediate Similarity NPC211845
0.8182 Intermediate Similarity NPC182740
0.8182 Intermediate Similarity NPC256104
0.8171 Intermediate Similarity NPC71541
0.8171 Intermediate Similarity NPC73515
0.8171 Intermediate Similarity NPC119922
0.8171 Intermediate Similarity NPC116320
0.8148 Intermediate Similarity NPC81074
0.8148 Intermediate Similarity NPC477287
0.8148 Intermediate Similarity NPC477282
0.8148 Intermediate Similarity NPC476176
0.814 Intermediate Similarity NPC56777
0.814 Intermediate Similarity NPC201607
0.8125 Intermediate Similarity NPC133596
0.8125 Intermediate Similarity NPC474574
0.8125 Intermediate Similarity NPC11907
0.8125 Intermediate Similarity NPC64081
0.8118 Intermediate Similarity NPC474008
0.8118 Intermediate Similarity NPC64862
0.8118 Intermediate Similarity NPC114378
0.8118 Intermediate Similarity NPC235196
0.8118 Intermediate Similarity NPC228593
0.8118 Intermediate Similarity NPC103782
0.8111 Intermediate Similarity NPC156377
0.8111 Intermediate Similarity NPC235109
0.8111 Intermediate Similarity NPC252056
0.8095 Intermediate Similarity NPC473299
0.8095 Intermediate Similarity NPC477434
0.809 Intermediate Similarity NPC151214
0.809 Intermediate Similarity NPC191915
0.8077 Intermediate Similarity NPC476718
0.8072 Intermediate Similarity NPC477284
0.8072 Intermediate Similarity NPC475388
0.8043 Intermediate Similarity NPC470030
0.8025 Intermediate Similarity NPC177343
0.8025 Intermediate Similarity NPC471045
0.8 Intermediate Similarity NPC476715
0.8 Intermediate Similarity NPC82633
0.8 Intermediate Similarity NPC477445
0.8 Intermediate Similarity NPC107963
0.7976 Intermediate Similarity NPC2572
0.7976 Intermediate Similarity NPC29342
0.7976 Intermediate Similarity NPC69953
0.7955 Intermediate Similarity NPC18536
0.7955 Intermediate Similarity NPC50443
0.7955 Intermediate Similarity NPC470114
0.7955 Intermediate Similarity NPC10274
0.7952 Intermediate Similarity NPC475743
0.7927 Intermediate Similarity NPC220379
0.7922 Intermediate Similarity NPC470833
0.7912 Intermediate Similarity NPC203434
0.7912 Intermediate Similarity NPC163685
0.7912 Intermediate Similarity NPC116683
0.7912 Intermediate Similarity NPC238796
0.7912 Intermediate Similarity NPC237071
0.7907 Intermediate Similarity NPC279260
0.7901 Intermediate Similarity NPC212453
0.7901 Intermediate Similarity NPC171658
0.7901 Intermediate Similarity NPC476233
0.7901 Intermediate Similarity NPC307865
0.7882 Intermediate Similarity NPC65133
0.7875 Intermediate Similarity NPC91387
0.7875 Intermediate Similarity NPC270306
0.7875 Intermediate Similarity NPC231680
0.7865 Intermediate Similarity NPC219516
0.7857 Intermediate Similarity NPC100366
0.7857 Intermediate Similarity NPC242771
0.7857 Intermediate Similarity NPC164289
0.7857 Intermediate Similarity NPC311642
0.7841 Intermediate Similarity NPC477443
0.7841 Intermediate Similarity NPC161560
0.7841 Intermediate Similarity NPC477440
0.7816 Intermediate Similarity NPC210658
0.7816 Intermediate Similarity NPC161928
0.7816 Intermediate Similarity NPC202937
0.7816 Intermediate Similarity NPC471377
0.7805 Intermediate Similarity NPC272841
0.7805 Intermediate Similarity NPC471769
0.7802 Intermediate Similarity NPC21897
0.7802 Intermediate Similarity NPC57964
0.7802 Intermediate Similarity NPC94582
0.7791 Intermediate Similarity NPC290612
0.7791 Intermediate Similarity NPC93616
0.7789 Intermediate Similarity NPC97260
0.7789 Intermediate Similarity NPC139181
0.7789 Intermediate Similarity NPC476837
0.7778 Intermediate Similarity NPC470145
0.7766 Intermediate Similarity NPC476512
0.7766 Intermediate Similarity NPC108227
0.7766 Intermediate Similarity NPC472081
0.7765 Intermediate Similarity NPC470070
0.7765 Intermediate Similarity NPC15091
0.7765 Intermediate Similarity NPC241959
0.7753 Intermediate Similarity NPC472146
0.7753 Intermediate Similarity NPC477442
0.7753 Intermediate Similarity NPC477433
0.7753 Intermediate Similarity NPC185529
0.7753 Intermediate Similarity NPC477444
0.775 Intermediate Similarity NPC55508
0.775 Intermediate Similarity NPC308489
0.7742 Intermediate Similarity NPC209798
0.7742 Intermediate Similarity NPC471374
0.7742 Intermediate Similarity NPC471375
0.7738 Intermediate Similarity NPC473257
0.7727 Intermediate Similarity NPC128475
0.7722 Intermediate Similarity NPC127283
0.7722 Intermediate Similarity NPC157777
0.7722 Intermediate Similarity NPC1340
0.7722 Intermediate Similarity NPC8004
0.7722 Intermediate Similarity NPC470071
0.7722 Intermediate Similarity NPC187471
0.7722 Intermediate Similarity NPC252182
0.7722 Intermediate Similarity NPC131506
0.7717 Intermediate Similarity NPC475785
0.7701 Intermediate Similarity NPC475684
0.7701 Intermediate Similarity NPC246347
0.7692 Intermediate Similarity NPC470424
0.7692 Intermediate Similarity NPC30687
0.7684 Intermediate Similarity NPC310138
0.7684 Intermediate Similarity NPC134967
0.7684 Intermediate Similarity NPC114700
0.7684 Intermediate Similarity NPC470029
0.7683 Intermediate Similarity NPC143250
0.7674 Intermediate Similarity NPC320824
0.7674 Intermediate Similarity NPC79308
0.7674 Intermediate Similarity NPC299963
0.7674 Intermediate Similarity NPC474156
0.7667 Intermediate Similarity NPC91251
0.7667 Intermediate Similarity NPC59006
0.766 Intermediate Similarity NPC51579
0.766 Intermediate Similarity NPC471428
0.766 Intermediate Similarity NPC471426
0.766 Intermediate Similarity NPC471427
0.7654 Intermediate Similarity NPC196136
0.7654 Intermediate Similarity NPC243027
0.7654 Intermediate Similarity NPC317242
0.7654 Intermediate Similarity NPC158208

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472943 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
0.7468 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD6115 Approved
0.7381 Intermediate Similarity NPD6118 Approved
0.7381 Intermediate Similarity NPD6114 Approved
0.7381 Intermediate Similarity NPD6697 Approved
0.7273 Intermediate Similarity NPD371 Approved
0.7262 Intermediate Similarity NPD6116 Phase 1
0.716 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6117 Approved
0.7059 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD8171 Discontinued
0.7011 Intermediate Similarity NPD6928 Phase 2
0.6905 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6869 Remote Similarity NPD1700 Approved
0.6796 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6778 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6778 Remote Similarity NPD3669 Approved
0.6706 Remote Similarity NPD1810 Approved
0.6706 Remote Similarity NPD1811 Approved
0.6667 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6628 Remote Similarity NPD3703 Phase 2
0.6571 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6535 Remote Similarity NPD5344 Discontinued
0.65 Remote Similarity NPD7638 Approved
0.65 Remote Similarity NPD4225 Approved
0.6481 Remote Similarity NPD8133 Approved
0.6471 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6437 Remote Similarity NPD3702 Approved
0.6436 Remote Similarity NPD7639 Approved
0.6436 Remote Similarity NPD7640 Approved
0.6429 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6396 Remote Similarity NPD7328 Approved
0.6396 Remote Similarity NPD7327 Approved
0.6392 Remote Similarity NPD8034 Phase 2
0.6392 Remote Similarity NPD8035 Phase 2
0.6381 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6353 Remote Similarity NPD2254 Approved
0.6353 Remote Similarity NPD2686 Approved
0.6353 Remote Similarity NPD2687 Approved
0.6353 Remote Similarity NPD4787 Phase 1
0.6339 Remote Similarity NPD7516 Approved
0.6311 Remote Similarity NPD7632 Discontinued
0.6283 Remote Similarity NPD8377 Approved
0.6283 Remote Similarity NPD8294 Approved
0.6279 Remote Similarity NPD5777 Approved
0.6277 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6264 Remote Similarity NPD7525 Registered
0.6228 Remote Similarity NPD8378 Approved
0.6228 Remote Similarity NPD8296 Approved
0.6228 Remote Similarity NPD8380 Approved
0.6228 Remote Similarity NPD8033 Approved
0.6228 Remote Similarity NPD8335 Approved
0.6228 Remote Similarity NPD8379 Approved
0.6216 Remote Similarity NPD6940 Discontinued
0.6196 Remote Similarity NPD1779 Approved
0.6196 Remote Similarity NPD1780 Approved
0.6182 Remote Similarity NPD4632 Approved
0.6168 Remote Similarity NPD6686 Approved
0.6163 Remote Similarity NPD4244 Approved
0.6163 Remote Similarity NPD4245 Approved
0.6161 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7115 Discovery
0.6146 Remote Similarity NPD7524 Approved
0.6145 Remote Similarity NPD3171 Clinical (unspecified phase)
0.614 Remote Similarity NPD6319 Approved
0.6132 Remote Similarity NPD6675 Approved
0.6132 Remote Similarity NPD7128 Approved
0.6132 Remote Similarity NPD5739 Approved
0.6132 Remote Similarity NPD6402 Approved
0.6132 Remote Similarity NPD6008 Approved
0.6118 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6118 Remote Similarity NPD5360 Phase 3
0.6117 Remote Similarity NPD6648 Approved
0.6092 Remote Similarity NPD6081 Approved
0.6091 Remote Similarity NPD8297 Approved
0.6087 Remote Similarity NPD6921 Approved
0.6087 Remote Similarity NPD7503 Approved
0.6075 Remote Similarity NPD6412 Phase 2
0.6071 Remote Similarity NPD4224 Phase 2
0.6068 Remote Similarity NPD7492 Approved
0.6047 Remote Similarity NPD3698 Phase 2
0.604 Remote Similarity NPD7991 Discontinued
0.6019 Remote Similarity NPD7320 Approved
0.6019 Remote Similarity NPD6899 Approved
0.6019 Remote Similarity NPD6881 Approved
0.6017 Remote Similarity NPD7507 Approved
0.6017 Remote Similarity NPD6616 Approved
0.6 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD6399 Phase 3
0.5983 Remote Similarity NPD7604 Phase 2
0.5978 Remote Similarity NPD7645 Phase 2
0.5977 Remote Similarity NPD4789 Approved
0.5966 Remote Similarity NPD8293 Discontinued
0.5966 Remote Similarity NPD7078 Approved
0.5963 Remote Similarity NPD6373 Approved
0.5963 Remote Similarity NPD6372 Approved
0.5962 Remote Similarity NPD8418 Phase 2
0.5941 Remote Similarity NPD7748 Approved
0.5926 Remote Similarity NPD5701 Approved
0.5926 Remote Similarity NPD5697 Approved
0.5922 Remote Similarity NPD7902 Approved
0.5917 Remote Similarity NPD7736 Approved
0.5909 Remote Similarity NPD6883 Approved
0.5909 Remote Similarity NPD7102 Approved
0.5909 Remote Similarity NPD7290 Approved
0.5905 Remote Similarity NPD4159 Approved
0.59 Remote Similarity NPD7515 Phase 2
0.5897 Remote Similarity NPD6370 Approved
0.5895 Remote Similarity NPD6695 Phase 3
0.5877 Remote Similarity NPD6009 Approved
0.587 Remote Similarity NPD3671 Phase 1
0.5868 Remote Similarity NPD7319 Approved
0.5856 Remote Similarity NPD6649 Approved
0.5856 Remote Similarity NPD6869 Approved
0.5856 Remote Similarity NPD6650 Approved
0.5856 Remote Similarity NPD6617 Approved
0.5856 Remote Similarity NPD8130 Phase 1
0.5856 Remote Similarity NPD6847 Approved
0.5847 Remote Similarity NPD8328 Phase 3
0.5833 Remote Similarity NPD7909 Approved
0.5818 Remote Similarity NPD6013 Approved
0.5818 Remote Similarity NPD6014 Approved
0.5818 Remote Similarity NPD6012 Approved
0.5812 Remote Similarity NPD5983 Phase 2
0.5812 Remote Similarity NPD6015 Approved
0.5812 Remote Similarity NPD6016 Approved
0.5811 Remote Similarity NPD384 Approved
0.5811 Remote Similarity NPD385 Approved
0.5804 Remote Similarity NPD6882 Approved
0.58 Remote Similarity NPD6698 Approved
0.58 Remote Similarity NPD7838 Discovery
0.58 Remote Similarity NPD3168 Discontinued
0.58 Remote Similarity NPD46 Approved
0.5769 Remote Similarity NPD6083 Phase 2
0.5769 Remote Similarity NPD6084 Phase 2
0.5763 Remote Similarity NPD5988 Approved
0.575 Remote Similarity NPD6336 Discontinued
0.5747 Remote Similarity NPD229 Approved
0.5743 Remote Similarity NPD7637 Suspended
0.573 Remote Similarity NPD4758 Discontinued
0.5727 Remote Similarity NPD6011 Approved
0.5714 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5699 Remote Similarity NPD5364 Discontinued
0.5696 Remote Similarity NPD3728 Approved
0.5696 Remote Similarity NPD3730 Approved
0.5696 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5676 Remote Similarity NPD388 Approved
0.5676 Remote Similarity NPD386 Approved
0.5657 Remote Similarity NPD7750 Discontinued
0.5652 Remote Similarity NPD6933 Approved
0.5644 Remote Similarity NPD6700 Approved
0.5644 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5631 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5631 Remote Similarity NPD7900 Approved
0.5625 Remote Similarity NPD4634 Approved
0.5619 Remote Similarity NPD4755 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3594163
ZINC  

Physicochemical Properties

Molecular Weight:  380.26
ALogP:  0.5672
MLogP:  3.33
XLogP:  4.848
# Rotatable Bonds:  11
Polar Surface Area:  68.29
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  27

Download Data

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