Natural Product: NPC76550

Natural Product ID:  NPC76550
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H42O6
Standard InCHIKey:  PDJLXCBLDTYKBP-SNWHNAKTSA-N
Standard InCHI:  InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1
Canonical SMILES:  CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=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
NPO14260 Euphorbia kansui Species Euphorbiaceae Eukaryota roots PMID[12350140]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity > 75 % PubChem BioAssay data set

  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 NPC76550 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 NPC123855
0.9904 High Similarity NPC46269
0.9904 High Similarity NPC106395
0.981 High Similarity NPC133677
0.981 High Similarity NPC138303
0.981 High Similarity NPC67290
0.9808 High Similarity NPC138757
0.9615 High Similarity NPC257240
0.9519 High Similarity NPC47951
0.9417 High Similarity NPC179891
0.9333 High Similarity NPC477102
0.9245 High Similarity NPC477103
0.9238 High Similarity NPC308191
0.8981 High Similarity NPC287311
0.8544 High Similarity NPC261341
0.8519 High Similarity NPC475661
0.8519 High Similarity NPC473488
0.844 Intermediate Similarity NPC473911
0.8426 Intermediate Similarity NPC203659
0.8362 Intermediate Similarity NPC475885
0.8333 Intermediate Similarity NPC110989
0.8276 Intermediate Similarity NPC236918
0.8276 Intermediate Similarity NPC156745
0.8257 Intermediate Similarity NPC309190
0.8257 Intermediate Similarity NPC100487
0.8241 Intermediate Similarity NPC225353
0.8205 Intermediate Similarity NPC329080
0.8205 Intermediate Similarity NPC472759
0.8205 Intermediate Similarity NPC19336
0.8205 Intermediate Similarity NPC185876
0.819 Intermediate Similarity NPC304886
0.819 Intermediate Similarity NPC472760
0.8182 Intermediate Similarity NPC236999
0.8182 Intermediate Similarity NPC243998
0.8165 Intermediate Similarity NPC475945
0.8165 Intermediate Similarity NPC475871
0.8148 Intermediate Similarity NPC150923
0.8136 Intermediate Similarity NPC470829
0.8136 Intermediate Similarity NPC473228
0.8131 Intermediate Similarity NPC141191
0.812 Intermediate Similarity NPC477092
0.812 Intermediate Similarity NPC180640
0.8108 Intermediate Similarity NPC26617
0.8103 Intermediate Similarity NPC471145
0.8095 Intermediate Similarity NPC167219
0.8091 Intermediate Similarity NPC474741
0.8083 Intermediate Similarity NPC145238
0.8073 Intermediate Similarity NPC474747
0.8073 Intermediate Similarity NPC86077
0.8037 Intermediate Similarity NPC169205
0.8037 Intermediate Similarity NPC477949
0.8034 Intermediate Similarity NPC475401
0.8034 Intermediate Similarity NPC146280
0.8034 Intermediate Similarity NPC124676
0.8018 Intermediate Similarity NPC223450
0.8017 Intermediate Similarity NPC154363
0.8017 Intermediate Similarity NPC471127
0.8017 Intermediate Similarity NPC234858
0.8 Intermediate Similarity NPC472399
0.8 Intermediate Similarity NPC71889
0.7982 Intermediate Similarity NPC474742
0.7982 Intermediate Similarity NPC71680
0.7982 Intermediate Similarity NPC171759
0.7982 Intermediate Similarity NPC116139
0.7981 Intermediate Similarity NPC473448
0.7951 Intermediate Similarity NPC471940
0.7949 Intermediate Similarity NPC153651
0.7949 Intermediate Similarity NPC10721
0.7949 Intermediate Similarity NPC475305
0.7944 Intermediate Similarity NPC473291
0.7944 Intermediate Similarity NPC185553
0.7931 Intermediate Similarity NPC474872
0.7931 Intermediate Similarity NPC472400
0.7925 Intermediate Similarity NPC323008
0.7925 Intermediate Similarity NPC262133
0.7925 Intermediate Similarity NPC470010
0.7925 Intermediate Similarity NPC470013
0.7925 Intermediate Similarity NPC198853
0.7925 Intermediate Similarity NPC65829
0.7925 Intermediate Similarity NPC477131
0.7917 Intermediate Similarity NPC257017
0.7917 Intermediate Similarity NPC162009
0.7909 Intermediate Similarity NPC66110
0.7899 Intermediate Similarity NPC145182
0.7899 Intermediate Similarity NPC157252
0.7899 Intermediate Similarity NPC471128
0.7899 Intermediate Similarity NPC471126
0.7895 Intermediate Similarity NPC15551
0.7881 Intermediate Similarity NPC13710
0.7881 Intermediate Similarity NPC288679
0.787 Intermediate Similarity NPC213947
0.787 Intermediate Similarity NPC161493
0.787 Intermediate Similarity NPC311904
0.787 Intermediate Similarity NPC108475
0.787 Intermediate Similarity NPC170143
0.7869 Intermediate Similarity NPC471939
0.785 Intermediate Similarity NPC469873
0.785 Intermediate Similarity NPC52044
0.785 Intermediate Similarity NPC67584
0.785 Intermediate Similarity NPC193645
0.785 Intermediate Similarity NPC275960
0.785 Intermediate Similarity NPC90121
0.785 Intermediate Similarity NPC48803
0.7845 Intermediate Similarity NPC472757
0.7845 Intermediate Similarity NPC209058
0.7838 Intermediate Similarity NPC472755
0.7833 Intermediate Similarity NPC472401
0.7833 Intermediate Similarity NPC52839
0.7826 Intermediate Similarity NPC96739
0.7826 Intermediate Similarity NPC475937
0.7826 Intermediate Similarity NPC158523
0.7826 Intermediate Similarity NPC174471
0.7826 Intermediate Similarity NPC260786
0.7826 Intermediate Similarity NPC474871
0.7818 Intermediate Similarity NPC477950
0.7818 Intermediate Similarity NPC206079
0.7818 Intermediate Similarity NPC62670
0.7818 Intermediate Similarity NPC472753
0.7798 Intermediate Similarity NPC64742
0.7798 Intermediate Similarity NPC161855
0.7798 Intermediate Similarity NPC221615
0.7798 Intermediate Similarity NPC244411
0.7797 Intermediate Similarity NPC475323
0.7797 Intermediate Similarity NPC156252
0.7797 Intermediate Similarity NPC471146
0.7787 Intermediate Similarity NPC473919
0.7787 Intermediate Similarity NPC473709
0.7778 Intermediate Similarity NPC305044
0.7778 Intermediate Similarity NPC18019
0.7778 Intermediate Similarity NPC230800
0.7778 Intermediate Similarity NPC24956
0.7778 Intermediate Similarity NPC265290
0.7778 Intermediate Similarity NPC213078
0.7769 Intermediate Similarity NPC19464
0.7768 Intermediate Similarity NPC220964
0.7768 Intermediate Similarity NPC472756
0.7768 Intermediate Similarity NPC475676
0.7759 Intermediate Similarity NPC17138
0.7759 Intermediate Similarity NPC221511
0.7759 Intermediate Similarity NPC151216
0.7759 Intermediate Similarity NPC475391
0.7759 Intermediate Similarity NPC241477
0.7759 Intermediate Similarity NPC215643
0.7759 Intermediate Similarity NPC89227
0.7759 Intermediate Similarity NPC101825
0.7759 Intermediate Similarity NPC265499
0.7759 Intermediate Similarity NPC170212
0.7748 Intermediate Similarity NPC118405
0.7748 Intermediate Similarity NPC478156
0.7748 Intermediate Similarity NPC472754
0.7739 Intermediate Similarity NPC181298
0.7739 Intermediate Similarity NPC153036
0.7736 Intermediate Similarity NPC133698
0.7736 Intermediate Similarity NPC476705
0.7736 Intermediate Similarity NPC131209
0.7731 Intermediate Similarity NPC472397
0.7731 Intermediate Similarity NPC471125
0.7731 Intermediate Similarity NPC472758
0.7731 Intermediate Similarity NPC171905
0.7727 Intermediate Similarity NPC288876
0.7727 Intermediate Similarity NPC469864
0.7727 Intermediate Similarity NPC469872
0.7727 Intermediate Similarity NPC280963
0.7727 Intermediate Similarity NPC475053
0.7719 Intermediate Similarity NPC233379
0.7719 Intermediate Similarity NPC14862
0.7719 Intermediate Similarity NPC474664
0.7706 Intermediate Similarity NPC40812
0.7705 Intermediate Similarity NPC473802
0.7699 Intermediate Similarity NPC54737
0.7692 Intermediate Similarity NPC469496
0.7692 Intermediate Similarity NPC469454
0.7692 Intermediate Similarity NPC474937
0.7692 Intermediate Similarity NPC469463
0.7686 Intermediate Similarity NPC67569
0.7686 Intermediate Similarity NPC46570
0.7685 Intermediate Similarity NPC272050
0.7685 Intermediate Similarity NPC36954
0.7685 Intermediate Similarity NPC213698
0.7685 Intermediate Similarity NPC270013
0.7685 Intermediate Similarity NPC14961
0.7685 Intermediate Similarity NPC170120
0.7685 Intermediate Similarity NPC220221
0.7679 Intermediate Similarity NPC124881
0.7679 Intermediate Similarity NPC475873
0.7679 Intermediate Similarity NPC4620
0.7679 Intermediate Similarity NPC183570
0.7672 Intermediate Similarity NPC475495
0.7672 Intermediate Similarity NPC317107
0.7672 Intermediate Similarity NPC470961
0.7667 Intermediate Similarity NPC255081
0.7667 Intermediate Similarity NPC275696
0.7667 Intermediate Similarity NPC22628
0.7667 Intermediate Similarity NPC5991
0.7667 Intermediate Similarity NPC5989
0.7667 Intermediate Similarity NPC471108
0.7664 Intermediate Similarity NPC475838
0.7664 Intermediate Similarity NPC125674
0.7664 Intermediate Similarity NPC475912
0.7664 Intermediate Similarity NPC228451

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC76550 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
0.9615 High Similarity NPD6371 Approved
0.8108 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.785 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.781 Intermediate Similarity NPD5785 Approved
0.7477 Intermediate Similarity NPD7838 Discovery
0.7407 Intermediate Similarity NPD7983 Approved
0.7383 Intermediate Similarity NPD1695 Approved
0.7379 Intermediate Similarity NPD5209 Approved
0.7355 Intermediate Similarity NPD7115 Discovery
0.7333 Intermediate Similarity NPD5363 Approved
0.7315 Intermediate Similarity NPD46 Approved
0.7315 Intermediate Similarity NPD6698 Approved
0.7117 Intermediate Similarity NPD5282 Discontinued
0.7048 Intermediate Similarity NPD4269 Approved
0.7048 Intermediate Similarity NPD4270 Approved
0.7027 Intermediate Similarity NPD5778 Approved
0.7027 Intermediate Similarity NPD5779 Approved
0.7018 Intermediate Similarity NPD4225 Approved
0.7018 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.6981 Remote Similarity NPD5362 Discontinued
0.6975 Remote Similarity NPD6686 Approved
0.6952 Remote Similarity NPD5369 Approved
0.6944 Remote Similarity NPD5786 Approved
0.6937 Remote Similarity NPD7637 Suspended
0.6897 Remote Similarity NPD5344 Discontinued
0.6885 Remote Similarity NPD6053 Discontinued
0.6857 Remote Similarity NPD4252 Approved
0.6822 Remote Similarity NPD7154 Phase 3
0.681 Remote Similarity NPD6648 Approved
0.6772 Remote Similarity NPD6319 Approved
0.6727 Remote Similarity NPD4250 Approved
0.6727 Remote Similarity NPD4251 Approved
0.6719 Remote Similarity NPD8517 Approved
0.6719 Remote Similarity NPD8513 Phase 3
0.6719 Remote Similarity NPD8515 Approved
0.6719 Remote Similarity NPD8516 Approved
0.6698 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6698 Remote Similarity NPD4821 Approved
0.6698 Remote Similarity NPD4822 Approved
0.6698 Remote Similarity NPD4819 Approved
0.6698 Remote Similarity NPD4820 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7639 Approved
0.6667 Remote Similarity NPD7640 Approved
0.6641 Remote Similarity NPD8273 Phase 1
0.6637 Remote Similarity NPD6411 Approved
0.6636 Remote Similarity NPD4249 Approved
0.6617 Remote Similarity NPD7319 Approved
0.6589 Remote Similarity NPD7503 Approved
0.6581 Remote Similarity NPD7638 Approved
0.6574 Remote Similarity NPD6435 Approved
0.6565 Remote Similarity NPD7492 Approved
0.656 Remote Similarity NPD4632 Approved
0.6557 Remote Similarity NPD6899 Approved
0.6557 Remote Similarity NPD6881 Approved
0.6552 Remote Similarity NPD7839 Suspended
0.6545 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6545 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6532 Remote Similarity NPD6650 Approved
0.6532 Remote Similarity NPD6649 Approved
0.6515 Remote Similarity NPD7507 Approved
0.6515 Remote Similarity NPD6616 Approved
0.6512 Remote Similarity NPD6054 Approved
0.6509 Remote Similarity NPD4268 Approved
0.6509 Remote Similarity NPD4271 Approved
0.6504 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6496 Remote Similarity NPD6084 Phase 2
0.6496 Remote Similarity NPD6083 Phase 2
0.6491 Remote Similarity NPD5284 Approved
0.6491 Remote Similarity NPD5281 Approved
0.6489 Remote Similarity NPD7604 Phase 2
0.648 Remote Similarity NPD8297 Approved
0.6475 Remote Similarity NPD5697 Approved
0.6475 Remote Similarity NPD6412 Phase 2
0.6466 Remote Similarity NPD8074 Phase 3
0.6466 Remote Similarity NPD7078 Approved
0.646 Remote Similarity NPD6101 Approved
0.646 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7290 Approved
0.6452 Remote Similarity NPD6883 Approved
0.6452 Remote Similarity NPD4634 Approved
0.6452 Remote Similarity NPD7102 Approved
0.6423 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6418 Remote Similarity NPD7736 Approved
0.6412 Remote Similarity NPD6370 Approved
0.64 Remote Similarity NPD6847 Approved
0.64 Remote Similarity NPD8130 Phase 1
0.64 Remote Similarity NPD6869 Approved
0.64 Remote Similarity NPD6617 Approved
0.6396 Remote Similarity NPD1694 Approved
0.6393 Remote Similarity NPD6402 Approved
0.6393 Remote Similarity NPD6008 Approved
0.6393 Remote Similarity NPD5739 Approved
0.6393 Remote Similarity NPD6675 Approved
0.6393 Remote Similarity NPD7128 Approved
0.6389 Remote Similarity NPD5368 Approved
0.6371 Remote Similarity NPD6014 Approved
0.6371 Remote Similarity NPD6012 Approved
0.6371 Remote Similarity NPD6373 Approved
0.6371 Remote Similarity NPD6013 Approved
0.6371 Remote Similarity NPD6372 Approved
0.6364 Remote Similarity NPD5331 Approved
0.6364 Remote Similarity NPD7642 Approved
0.6364 Remote Similarity NPD7830 Approved
0.6364 Remote Similarity NPD7829 Approved
0.6364 Remote Similarity NPD5332 Approved
0.6349 Remote Similarity NPD6882 Approved
0.6336 Remote Similarity NPD6016 Approved
0.6336 Remote Similarity NPD6015 Approved
0.633 Remote Similarity NPD4790 Discontinued
0.6325 Remote Similarity NPD5695 Phase 3
0.632 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6306 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6303 Remote Similarity NPD5696 Approved
0.6293 Remote Similarity NPD6399 Phase 3
0.629 Remote Similarity NPD6011 Approved
0.629 Remote Similarity NPD7320 Approved
0.6288 Remote Similarity NPD5988 Approved
0.6286 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6283 Remote Similarity NPD7524 Approved
0.6281 Remote Similarity NPD5211 Phase 2
0.6279 Remote Similarity NPD6009 Approved
0.6277 Remote Similarity NPD7260 Phase 2
0.6273 Remote Similarity NPD4752 Clinical (unspecified phase)
0.626 Remote Similarity NPD6059 Approved
0.6231 Remote Similarity NPD7328 Approved
0.6231 Remote Similarity NPD7327 Approved
0.6222 Remote Similarity NPD8293 Discontinued
0.6216 Remote Similarity NPD6695 Phase 3
0.6212 Remote Similarity NPD8033 Approved
0.6212 Remote Similarity NPD5983 Phase 2
0.621 Remote Similarity NPD5701 Approved
0.6186 Remote Similarity NPD4629 Approved
0.6186 Remote Similarity NPD5210 Approved
0.6186 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6183 Remote Similarity NPD7516 Approved
0.6179 Remote Similarity NPD5141 Approved
0.6174 Remote Similarity NPD5370 Suspended
0.6154 Remote Similarity NPD7500 Approved
0.6148 Remote Similarity NPD8451 Approved
0.6148 Remote Similarity NPD7632 Discontinued
0.6148 Remote Similarity NPD6336 Discontinued
0.6136 Remote Similarity NPD8377 Approved
0.6136 Remote Similarity NPD8294 Approved
0.6126 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5207 Approved
0.6116 Remote Similarity NPD5286 Approved
0.6116 Remote Similarity NPD4696 Approved
0.6116 Remote Similarity NPD5285 Approved
0.6107 Remote Similarity NPD7641 Discontinued
0.6106 Remote Similarity NPD1696 Phase 3
0.6103 Remote Similarity NPD8448 Approved
0.6091 Remote Similarity NPD7332 Phase 2
0.609 Remote Similarity NPD8379 Approved
0.609 Remote Similarity NPD8335 Approved
0.609 Remote Similarity NPD8380 Approved
0.609 Remote Similarity NPD8378 Approved
0.609 Remote Similarity NPD8444 Approved
0.609 Remote Similarity NPD8296 Approved
0.608 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6075 Remote Similarity NPD8039 Approved
0.6074 Remote Similarity NPD8340 Approved
0.6074 Remote Similarity NPD8299 Approved
0.6074 Remote Similarity NPD8342 Approved
0.6074 Remote Similarity NPD8341 Approved
0.6068 Remote Similarity NPD6050 Approved
0.6068 Remote Similarity NPD5694 Approved
0.6068 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6068 Remote Similarity NPD5693 Phase 1
0.6061 Remote Similarity NPD7100 Approved
0.6061 Remote Similarity NPD7101 Approved
0.6061 Remote Similarity NPD4522 Approved
0.6053 Remote Similarity NPD7146 Approved
0.6053 Remote Similarity NPD7334 Approved
0.6053 Remote Similarity NPD6409 Approved
0.6053 Remote Similarity NPD6684 Approved
0.6053 Remote Similarity NPD5330 Approved
0.6053 Remote Similarity NPD7521 Approved
0.6047 Remote Similarity NPD8133 Approved
0.6036 Remote Similarity NPD6902 Approved
0.6034 Remote Similarity NPD4753 Phase 2
0.6018 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6016 Remote Similarity NPD5225 Approved
0.6016 Remote Similarity NPD4633 Approved
0.6016 Remote Similarity NPD5226 Approved
0.6016 Remote Similarity NPD5224 Approved
0.6016 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD7750 Discontinued
0.6 Remote Similarity NPD8328 Phase 3
0.5985 Remote Similarity NPD6335 Approved
0.5983 Remote Similarity NPD5692 Phase 3
0.5971 Remote Similarity NPD8391 Approved
0.5971 Remote Similarity NPD8392 Approved
0.5971 Remote Similarity NPD8390 Approved
0.5971 Remote Similarity NPD5956 Approved
0.5968 Remote Similarity NPD5175 Approved
0.5968 Remote Similarity NPD6647 Phase 2
0.5968 Remote Similarity NPD5174 Approved
0.5954 Remote Similarity NPD6274 Approved

Structure

External Identifiers

PubChem CID   12040015
ChEMBL   CHEMBL519749
ZINC  

Physicochemical Properties

Molecular Weight:  498.30
ALogP:  -0.2214
MLogP:  4.1
XLogP:  5.899
# Rotatable Bonds:  17
Polar Surface Area:  104.06
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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