Natural Product: NPC31085

Natural Product ID:  NPC31085
Common Name:   Rabdoternin D
IUPAC Name:  
Synonyms:   Rabdoternin D
Molecular Formula:   C22H32O7
Standard InCHIKey:  SCQGHCFEGSHMDK-WFAOESQHSA-N
Standard InCHI:  InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]32CO[C@]1(O)[C@]12[C@H]3[C@@H](O)C[C@H]([C@H]1O)C(=C)[C@H]2O
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
NPO8404 Isodon xerophilus Species Lamiaceae Eukaryota PMID[17665952]
NPO1749 Isodon ternifolia Species Lamiaceae Eukaryota TCMID*
NPO8404 Isodon xerophilus Species Lamiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 > 10000 nM 17665952
NPT1097 Cell Line MKN-45 Homo sapiens IC50 > 10000 nM 17665952
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10000 nM 17665952

  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 NPC31085 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
0.9895 High Similarity NPC471467
0.9684 High Similarity NPC144486
0.9592 High Similarity NPC470170
0.9592 High Similarity NPC470169
0.9583 High Similarity NPC177701
0.9474 High Similarity NPC469725
0.9394 High Similarity NPC470166
0.9362 High Similarity NPC30477
0.9175 High Similarity NPC471247
0.9158 High Similarity NPC473348
0.9082 High Similarity NPC470168
0.9062 High Similarity NPC169270
0.9062 High Similarity NPC292718
0.9062 High Similarity NPC111834
0.9062 High Similarity NPC306797
0.8958 High Similarity NPC241047
0.8947 High Similarity NPC26046
0.8947 High Similarity NPC296620
0.8835 High Similarity NPC473570
0.8812 High Similarity NPC152966
0.8776 High Similarity NPC274793
0.8737 High Similarity NPC194485
0.8737 High Similarity NPC219937
0.8737 High Similarity NPC53890
0.8737 High Similarity NPC123252
0.8725 High Similarity NPC165405
0.8723 High Similarity NPC160304
0.8667 High Similarity NPC56025
0.866 High Similarity NPC3359
0.86 High Similarity NPC471242
0.86 High Similarity NPC317019
0.86 High Similarity NPC91497
0.8558 High Similarity NPC473517
0.8515 High Similarity NPC49532
0.8515 High Similarity NPC155974
0.8454 Intermediate Similarity NPC130840
0.8454 Intermediate Similarity NPC219516
0.8431 Intermediate Similarity NPC52585
0.8431 Intermediate Similarity NPC68630
0.8431 Intermediate Similarity NPC228049
0.8416 Intermediate Similarity NPC208358
0.84 Intermediate Similarity NPC278939
0.84 Intermediate Similarity NPC76486
0.84 Intermediate Similarity NPC475032
0.84 Intermediate Similarity NPC475033
0.84 Intermediate Similarity NPC473555
0.84 Intermediate Similarity NPC471770
0.8333 Intermediate Similarity NPC470054
0.8333 Intermediate Similarity NPC31346
0.8333 Intermediate Similarity NPC144068
0.8333 Intermediate Similarity NPC471252
0.8318 Intermediate Similarity NPC29505
0.8318 Intermediate Similarity NPC114188
0.8317 Intermediate Similarity NPC157739
0.8317 Intermediate Similarity NPC476895
0.8316 Intermediate Similarity NPC471240
0.8298 Intermediate Similarity NPC299963
0.8269 Intermediate Similarity NPC475521
0.8252 Intermediate Similarity NPC470053
0.8224 Intermediate Similarity NPC471093
0.8218 Intermediate Similarity NPC476893
0.819 Intermediate Similarity NPC473199
0.8173 Intermediate Similarity NPC473198
0.8155 Intermediate Similarity NPC475617
0.8155 Intermediate Similarity NPC476896
0.8155 Intermediate Similarity NPC471112
0.8148 Intermediate Similarity NPC94650
0.8137 Intermediate Similarity NPC470068
0.8131 Intermediate Similarity NPC240125
0.8131 Intermediate Similarity NPC43976
0.8131 Intermediate Similarity NPC102741
0.8131 Intermediate Similarity NPC51925
0.8131 Intermediate Similarity NPC91583
0.8131 Intermediate Similarity NPC125361
0.8131 Intermediate Similarity NPC296761
0.8131 Intermediate Similarity NPC154085
0.8125 Intermediate Similarity NPC304260
0.8125 Intermediate Similarity NPC44899
0.8125 Intermediate Similarity NPC5883
0.8125 Intermediate Similarity NPC29639
0.8119 Intermediate Similarity NPC304899
0.8119 Intermediate Similarity NPC472989
0.8119 Intermediate Similarity NPC253115
0.8113 Intermediate Similarity NPC471461
0.8113 Intermediate Similarity NPC234160
0.8113 Intermediate Similarity NPC67745
0.8108 Intermediate Similarity NPC473304
0.8108 Intermediate Similarity NPC152615
0.8108 Intermediate Similarity NPC470171
0.8105 Intermediate Similarity NPC256567
0.8105 Intermediate Similarity NPC255882
0.8095 Intermediate Similarity NPC474464
0.8091 Intermediate Similarity NPC84949
0.8091 Intermediate Similarity NPC69576
0.8091 Intermediate Similarity NPC31354
0.8091 Intermediate Similarity NPC471633
0.8085 Intermediate Similarity NPC472504
0.8077 Intermediate Similarity NPC154452
0.8073 Intermediate Similarity NPC473397
0.8073 Intermediate Similarity NPC474927
0.8073 Intermediate Similarity NPC243572
0.8053 Intermediate Similarity NPC473566
0.8053 Intermediate Similarity NPC475358
0.8037 Intermediate Similarity NPC63841
0.8037 Intermediate Similarity NPC472988
0.8037 Intermediate Similarity NPC88744
0.8037 Intermediate Similarity NPC476513
0.8037 Intermediate Similarity NPC295980
0.8037 Intermediate Similarity NPC55973
0.8037 Intermediate Similarity NPC38217
0.8036 Intermediate Similarity NPC472080
0.8036 Intermediate Similarity NPC83287
0.802 Intermediate Similarity NPC476894
0.8019 Intermediate Similarity NPC472900
0.8019 Intermediate Similarity NPC472898
0.8019 Intermediate Similarity NPC37600
0.8019 Intermediate Similarity NPC472899
0.8019 Intermediate Similarity NPC470055
0.8019 Intermediate Similarity NPC470056
0.8019 Intermediate Similarity NPC474015
0.8018 Intermediate Similarity NPC310341
0.8018 Intermediate Similarity NPC99620
0.8018 Intermediate Similarity NPC193382
0.8018 Intermediate Similarity NPC199428
0.8018 Intermediate Similarity NPC5311
0.8 Intermediate Similarity NPC474124
0.8 Intermediate Similarity NPC475701
0.8 Intermediate Similarity NPC102619
0.8 Intermediate Similarity NPC471248
0.7982 Intermediate Similarity NPC470311
0.7982 Intermediate Similarity NPC475219
0.7982 Intermediate Similarity NPC40749
0.7982 Intermediate Similarity NPC213320
0.7982 Intermediate Similarity NPC231518
0.7982 Intermediate Similarity NPC65167
0.7981 Intermediate Similarity NPC235920
0.7981 Intermediate Similarity NPC253886
0.7981 Intermediate Similarity NPC121072
0.7981 Intermediate Similarity NPC21064
0.7981 Intermediate Similarity NPC121218
0.7981 Intermediate Similarity NPC96784
0.798 Intermediate Similarity NPC10274
0.7979 Intermediate Similarity NPC157655
0.7965 Intermediate Similarity NPC329905
0.7963 Intermediate Similarity NPC473844
0.7963 Intermediate Similarity NPC51947
0.7963 Intermediate Similarity NPC118721
0.7963 Intermediate Similarity NPC252679
0.7963 Intermediate Similarity NPC474573
0.7963 Intermediate Similarity NPC128133
0.7963 Intermediate Similarity NPC143706
0.7963 Intermediate Similarity NPC472534
0.7963 Intermediate Similarity NPC131903
0.7961 Intermediate Similarity NPC247233
0.7961 Intermediate Similarity NPC477928
0.7961 Intermediate Similarity NPC102426
0.7961 Intermediate Similarity NPC234287
0.7961 Intermediate Similarity NPC280825
0.7961 Intermediate Similarity NPC300179
0.7946 Intermediate Similarity NPC290693
0.7946 Intermediate Similarity NPC471353
0.7946 Intermediate Similarity NPC142066
0.7946 Intermediate Similarity NPC34390
0.7946 Intermediate Similarity NPC471355
0.7946 Intermediate Similarity NPC158344
0.7946 Intermediate Similarity NPC471354
0.7946 Intermediate Similarity NPC196429
0.7946 Intermediate Similarity NPC203862
0.7946 Intermediate Similarity NPC474418
0.7946 Intermediate Similarity NPC471351
0.7946 Intermediate Similarity NPC77319
0.7946 Intermediate Similarity NPC473852
0.7946 Intermediate Similarity NPC27507
0.7946 Intermediate Similarity NPC243196
0.7946 Intermediate Similarity NPC84987
0.7946 Intermediate Similarity NPC93883
0.7946 Intermediate Similarity NPC309034
0.7946 Intermediate Similarity NPC244402
0.7946 Intermediate Similarity NPC99728
0.7946 Intermediate Similarity NPC50305
0.7946 Intermediate Similarity NPC87250
0.7946 Intermediate Similarity NPC157376
0.7944 Intermediate Similarity NPC186054
0.7944 Intermediate Similarity NPC54619
0.7944 Intermediate Similarity NPC471205
0.7944 Intermediate Similarity NPC473469
0.7941 Intermediate Similarity NPC475178
0.7941 Intermediate Similarity NPC471903
0.7941 Intermediate Similarity NPC299654
0.7938 Intermediate Similarity NPC121981
0.7938 Intermediate Similarity NPC168231
0.7928 Intermediate Similarity NPC469821
0.7925 Intermediate Similarity NPC470768
0.7925 Intermediate Similarity NPC75608
0.7925 Intermediate Similarity NPC473543
0.7925 Intermediate Similarity NPC312774
0.7921 Intermediate Similarity NPC211238
0.7921 Intermediate Similarity NPC39453
0.7921 Intermediate Similarity NPC277399
0.7913 Intermediate Similarity NPC193893

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC31085 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
0.8125 Intermediate Similarity NPD7516 Approved
0.8036 Intermediate Similarity NPD7328 Approved
0.8036 Intermediate Similarity NPD7327 Approved
0.7982 Intermediate Similarity NPD8033 Approved
0.7838 Intermediate Similarity NPD8133 Approved
0.7739 Intermediate Similarity NPD8377 Approved
0.7739 Intermediate Similarity NPD8294 Approved
0.7672 Intermediate Similarity NPD8296 Approved
0.7672 Intermediate Similarity NPD8380 Approved
0.7672 Intermediate Similarity NPD8335 Approved
0.7672 Intermediate Similarity NPD8379 Approved
0.7672 Intermediate Similarity NPD8378 Approved
0.7417 Intermediate Similarity NPD7507 Approved
0.7383 Intermediate Similarity NPD7640 Approved
0.7383 Intermediate Similarity NPD7639 Approved
0.7373 Intermediate Similarity NPD7503 Approved
0.7297 Intermediate Similarity NPD6412 Phase 2
0.729 Intermediate Similarity NPD7638 Approved
0.7236 Intermediate Similarity NPD7319 Approved
0.7212 Intermediate Similarity NPD8034 Phase 2
0.7212 Intermediate Similarity NPD8035 Phase 2
0.7168 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8171 Discontinued
0.7143 Intermediate Similarity NPD6928 Phase 2
0.7129 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.699 Remote Similarity NPD7524 Approved
0.6937 Remote Similarity NPD7632 Discontinued
0.693 Remote Similarity NPD6686 Approved
0.6891 Remote Similarity NPD8295 Clinical (unspecified phase)
0.688 Remote Similarity NPD7736 Approved
0.687 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6847 Remote Similarity NPD5344 Discontinued
0.6818 Remote Similarity NPD4225 Approved
0.6814 Remote Similarity NPD8170 Clinical (unspecified phase)
0.68 Remote Similarity NPD7525 Registered
0.678 Remote Similarity NPD4632 Approved
0.6774 Remote Similarity NPD7492 Approved
0.6754 Remote Similarity NPD6675 Approved
0.6754 Remote Similarity NPD7128 Approved
0.6754 Remote Similarity NPD6402 Approved
0.6754 Remote Similarity NPD5739 Approved
0.675 Remote Similarity NPD6009 Approved
0.675 Remote Similarity NPD7115 Discovery
0.6721 Remote Similarity NPD6054 Approved
0.6721 Remote Similarity NPD6319 Approved
0.6721 Remote Similarity NPD6059 Approved
0.672 Remote Similarity NPD6616 Approved
0.6699 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6695 Remote Similarity NPD6882 Approved
0.6695 Remote Similarity NPD8297 Approved
0.6694 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD6399 Phase 3
0.6667 Remote Similarity NPD8293 Discontinued
0.6667 Remote Similarity NPD7078 Approved
0.6638 Remote Similarity NPD6881 Approved
0.6638 Remote Similarity NPD7320 Approved
0.6638 Remote Similarity NPD6899 Approved
0.6613 Remote Similarity NPD6370 Approved
0.6602 Remote Similarity NPD6695 Phase 3
0.66 Remote Similarity NPD6697 Approved
0.66 Remote Similarity NPD6114 Approved
0.66 Remote Similarity NPD6118 Approved
0.66 Remote Similarity NPD6115 Approved
0.6581 Remote Similarity NPD6372 Approved
0.6581 Remote Similarity NPD6373 Approved
0.6574 Remote Similarity NPD7637 Suspended
0.6552 Remote Similarity NPD5697 Approved
0.6552 Remote Similarity NPD5701 Approved
0.6535 Remote Similarity NPD7645 Phase 2
0.6532 Remote Similarity NPD6015 Approved
0.6532 Remote Similarity NPD6016 Approved
0.6525 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6883 Approved
0.6525 Remote Similarity NPD7290 Approved
0.6525 Remote Similarity NPD7102 Approved
0.6509 Remote Similarity NPD4751 Clinical (unspecified phase)
0.65 Remote Similarity NPD6116 Phase 1
0.648 Remote Similarity NPD5988 Approved
0.6471 Remote Similarity NPD6650 Approved
0.6471 Remote Similarity NPD6847 Approved
0.6471 Remote Similarity NPD8130 Phase 1
0.6471 Remote Similarity NPD6649 Approved
0.6471 Remote Similarity NPD6869 Approved
0.6471 Remote Similarity NPD6617 Approved
0.6466 Remote Similarity NPD6008 Approved
0.646 Remote Similarity NPD6648 Approved
0.6458 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6455 Remote Similarity NPD7748 Approved
0.6441 Remote Similarity NPD6014 Approved
0.6441 Remote Similarity NPD6013 Approved
0.6441 Remote Similarity NPD6012 Approved
0.6429 Remote Similarity NPD7604 Phase 2
0.6429 Remote Similarity NPD6083 Phase 2
0.6429 Remote Similarity NPD7902 Approved
0.6429 Remote Similarity NPD6084 Phase 2
0.6422 Remote Similarity NPD7515 Phase 2
0.6403 Remote Similarity NPD7625 Phase 1
0.64 Remote Similarity NPD3701 Clinical (unspecified phase)
0.64 Remote Similarity NPD6117 Approved
0.64 Remote Similarity NPD5983 Phase 2
0.64 Remote Similarity NPD6921 Approved
0.6392 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6051 Approved
0.6373 Remote Similarity NPD6929 Approved
0.6356 Remote Similarity NPD6011 Approved
0.6355 Remote Similarity NPD7750 Discontinued
0.6348 Remote Similarity NPD5211 Phase 2
0.6333 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6328 Remote Similarity NPD6336 Discontinued
0.6311 Remote Similarity NPD6931 Approved
0.6311 Remote Similarity NPD6930 Phase 2
0.63 Remote Similarity NPD6942 Approved
0.63 Remote Similarity NPD7339 Approved
0.6299 Remote Similarity NPD6067 Discontinued
0.6296 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6286 Remote Similarity NPD4788 Approved
0.6283 Remote Similarity NPD4755 Approved
0.6281 Remote Similarity NPD6053 Discontinued
0.6271 Remote Similarity NPD5954 Clinical (unspecified phase)
0.627 Remote Similarity NPD8516 Approved
0.627 Remote Similarity NPD8515 Approved
0.627 Remote Similarity NPD8517 Approved
0.627 Remote Similarity NPD8513 Phase 3
0.6261 Remote Similarity NPD4159 Approved
0.626 Remote Similarity NPD6940 Discontinued
0.625 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD7991 Discontinued
0.6239 Remote Similarity NPD5141 Approved
0.6231 Remote Similarity NPD6033 Approved
0.6226 Remote Similarity NPD4786 Approved
0.6216 Remote Similarity NPD4202 Approved
0.6204 Remote Similarity NPD4251 Approved
0.6204 Remote Similarity NPD4250 Approved
0.62 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6198 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6182 Remote Similarity NPD3168 Discontinued
0.6176 Remote Similarity NPD5776 Phase 2
0.6176 Remote Similarity NPD6925 Approved
0.6174 Remote Similarity NPD5285 Approved
0.6174 Remote Similarity NPD4700 Approved
0.6174 Remote Similarity NPD5286 Approved
0.6174 Remote Similarity NPD4696 Approved
0.6165 Remote Similarity NPD8449 Approved
0.6161 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7900 Approved
0.6154 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6274 Approved
0.6126 Remote Similarity NPD7087 Discontinued
0.6121 Remote Similarity NPD1700 Approved
0.6119 Remote Similarity NPD8450 Suspended
0.6117 Remote Similarity NPD7145 Approved
0.6116 Remote Similarity NPD6371 Approved
0.6111 Remote Similarity NPD6409 Approved
0.6111 Remote Similarity NPD7146 Approved
0.6111 Remote Similarity NPD7334 Approved
0.6111 Remote Similarity NPD4249 Approved
0.6111 Remote Similarity NPD5330 Approved
0.6111 Remote Similarity NPD7521 Approved
0.6111 Remote Similarity NPD6684 Approved
0.6111 Remote Similarity NPD7100 Approved
0.6111 Remote Similarity NPD7101 Approved
0.6106 Remote Similarity NPD5695 Phase 3
0.6091 Remote Similarity NPD5328 Approved
0.6087 Remote Similarity NPD5696 Approved
0.6078 Remote Similarity NPD6933 Approved
0.6068 Remote Similarity NPD5224 Approved
0.6068 Remote Similarity NPD4633 Approved
0.6068 Remote Similarity NPD5225 Approved
0.6068 Remote Similarity NPD5226 Approved
0.6038 Remote Similarity NPD3667 Approved
0.6036 Remote Similarity NPD46 Approved
0.6036 Remote Similarity NPD6698 Approved
0.6032 Remote Similarity NPD6335 Approved
0.6019 Remote Similarity NPD6893 Approved
0.6017 Remote Similarity NPD5174 Approved
0.6017 Remote Similarity NPD5175 Approved
0.6016 Remote Similarity NPD6909 Approved
0.6016 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD4821 Approved
0.6 Remote Similarity NPD4748 Discontinued
0.6 Remote Similarity NPD4822 Approved
0.6 Remote Similarity NPD6903 Approved
0.6 Remote Similarity NPD4819 Approved
0.6 Remote Similarity NPD4820 Approved
0.6 Remote Similarity NPD7514 Phase 3
0.5983 Remote Similarity NPD5223 Approved
0.5982 Remote Similarity NPD6079 Approved
0.5982 Remote Similarity NPD6411 Approved
0.5981 Remote Similarity NPD3669 Approved
0.5981 Remote Similarity NPD3670 Clinical (unspecified phase)
0.598 Remote Similarity NPD3702 Approved
0.5965 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5963 Remote Similarity NPD3618 Phase 1
0.5962 Remote Similarity NPD4268 Approved
0.5962 Remote Similarity NPD4271 Approved
0.5952 Remote Similarity NPD6317 Approved
0.5948 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5946 Remote Similarity NPD4753 Phase 2
0.5943 Remote Similarity NPD6902 Approved

Structure

External Identifiers

PubChem CID   44445758
ChEMBL   CHEMBL253547
ZINC  

Physicochemical Properties

Molecular Weight:  408.21
ALogP:  -2.0355
MLogP:  3.11
XLogP:  0.911
# Rotatable Bonds:  9
Polar Surface Area:  116.45
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  29

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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