Natural Product: NPC228700

Natural Product ID:  NPC228700
Common Name:   Ochraceolide B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H42O5
Standard InCHIKey:  IUHZXPYTKHFUND-JWAQLJLISA-N
Standard InCHI:  InChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1
Canonical SMILES:  O=C1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@H]1[C@H]1[C@@H](C2)OC(=O)[C@]21CO2)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
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus ED50 = 7.8 ug/ml 1800637
NPT2 Others Unspecified ED50 > 20 ug/ml 1800637
NPT2 Others Unspecified ED50 = 5.2 ug/ml 1800637
NPT453 Cell Line HT-1080 Homo sapiens ED50 > 20 ug/ml 1800637
NPT2 Others Unspecified IC50 = 0.7 ug/ml 8759161

  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 NPC228700 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
0.9011 High Similarity NPC206878
0.8242 Intermediate Similarity NPC92139
0.8105 Intermediate Similarity NPC474379
0.8 Intermediate Similarity NPC477936
0.8 Intermediate Similarity NPC13494
0.7912 Intermediate Similarity NPC259173
0.7857 Intermediate Similarity NPC116683
0.7835 Intermediate Similarity NPC477495
0.7802 Intermediate Similarity NPC477935
0.7778 Intermediate Similarity NPC472853
0.7755 Intermediate Similarity NPC470031
0.7692 Intermediate Similarity NPC472229
0.7692 Intermediate Similarity NPC472230
0.7674 Intermediate Similarity NPC197701
0.766 Intermediate Similarity NPC474448
0.764 Intermediate Similarity NPC474404
0.764 Intermediate Similarity NPC477918
0.7615 Intermediate Similarity NPC475490
0.7604 Intermediate Similarity NPC472234
0.7604 Intermediate Similarity NPC472233
0.7593 Intermediate Similarity NPC97002
0.7582 Intermediate Similarity NPC1882
0.7549 Intermediate Similarity NPC178853
0.7527 Intermediate Similarity NPC472847
0.7527 Intermediate Similarity NPC268578
0.7527 Intermediate Similarity NPC217559
0.7527 Intermediate Similarity NPC292458
0.7527 Intermediate Similarity NPC472744
0.7475 Intermediate Similarity NPC247877
0.7475 Intermediate Similarity NPC309127
0.7475 Intermediate Similarity NPC470423
0.7449 Intermediate Similarity NPC216137
0.7447 Intermediate Similarity NPC474996
0.7447 Intermediate Similarity NPC65133
0.7447 Intermediate Similarity NPC319909
0.7444 Intermediate Similarity NPC471151
0.7419 Intermediate Similarity NPC271163
0.7419 Intermediate Similarity NPC24556
0.7416 Intermediate Similarity NPC72444
0.7416 Intermediate Similarity NPC477934
0.7407 Intermediate Similarity NPC473062
0.74 Intermediate Similarity NPC62407
0.74 Intermediate Similarity NPC280877
0.74 Intermediate Similarity NPC287354
0.7387 Intermediate Similarity NPC179429
0.7386 Intermediate Similarity NPC474123
0.7386 Intermediate Similarity NPC474755
0.7374 Intermediate Similarity NPC472237
0.7374 Intermediate Similarity NPC472232
0.7374 Intermediate Similarity NPC472238
0.7374 Intermediate Similarity NPC476189
0.7374 Intermediate Similarity NPC472231
0.7364 Intermediate Similarity NPC470115
0.7364 Intermediate Similarity NPC470116
0.7363 Intermediate Similarity NPC199965
0.7363 Intermediate Similarity NPC476732
0.7353 Intermediate Similarity NPC476294
0.734 Intermediate Similarity NPC15821
0.7333 Intermediate Similarity NPC327093
0.7333 Intermediate Similarity NPC477933
0.7333 Intermediate Similarity NPC477932
0.7333 Intermediate Similarity NPC471046
0.7327 Intermediate Similarity NPC476728
0.7312 Intermediate Similarity NPC77311
0.7312 Intermediate Similarity NPC58631
0.7292 Intermediate Similarity NPC477441
0.7283 Intermediate Similarity NPC245029
0.7283 Intermediate Similarity NPC31302
0.7283 Intermediate Similarity NPC73013
0.7263 Intermediate Similarity NPC25037
0.7263 Intermediate Similarity NPC34984
0.7253 Intermediate Similarity NPC180199
0.7253 Intermediate Similarity NPC477919
0.7245 Intermediate Similarity NPC67653
0.7245 Intermediate Similarity NPC471459
0.7234 Intermediate Similarity NPC61107
0.7234 Intermediate Similarity NPC164289
0.7234 Intermediate Similarity NPC100366
0.7234 Intermediate Similarity NPC289486
0.7234 Intermediate Similarity NPC148740
0.7234 Intermediate Similarity NPC242771
0.7234 Intermediate Similarity NPC102156
0.7234 Intermediate Similarity NPC311642
0.7234 Intermediate Similarity NPC328007
0.7228 Intermediate Similarity NPC215570
0.7222 Intermediate Similarity NPC227879
0.7222 Intermediate Similarity NPC321661
0.7222 Intermediate Similarity NPC320475
0.7222 Intermediate Similarity NPC208333
0.7204 Intermediate Similarity NPC261616
0.72 Intermediate Similarity NPC472148
0.72 Intermediate Similarity NPC475700
0.72 Intermediate Similarity NPC472147
0.7191 Intermediate Similarity NPC475230
0.7184 Intermediate Similarity NPC253995
0.717 Intermediate Similarity NPC88469
0.7158 Intermediate Similarity NPC327451
0.7157 Intermediate Similarity NPC235109
0.7157 Intermediate Similarity NPC163685
0.7143 Intermediate Similarity NPC33398
0.7143 Intermediate Similarity NPC221993
0.7143 Intermediate Similarity NPC56777
0.7143 Intermediate Similarity NPC470172
0.7143 Intermediate Similarity NPC471221
0.7143 Intermediate Similarity NPC201607
0.7143 Intermediate Similarity NPC213528
0.7143 Intermediate Similarity NPC244969
0.713 Intermediate Similarity NPC316930
0.713 Intermediate Similarity NPC472079
0.7129 Intermediate Similarity NPC470424
0.7115 Intermediate Similarity NPC108371
0.7113 Intermediate Similarity NPC103782
0.7113 Intermediate Similarity NPC472745
0.7113 Intermediate Similarity NPC114378
0.7111 Intermediate Similarity NPC477930
0.71 Intermediate Similarity NPC150383
0.7097 Intermediate Similarity NPC474754
0.7097 Intermediate Similarity NPC477287
0.7087 Intermediate Similarity NPC470632
0.7083 Intermediate Similarity NPC473336
0.7083 Intermediate Similarity NPC82492
0.7083 Intermediate Similarity NPC181871
0.7083 Intermediate Similarity NPC25802
0.7083 Intermediate Similarity NPC9060
0.7083 Intermediate Similarity NPC471044
0.7083 Intermediate Similarity NPC105895
0.7083 Intermediate Similarity NPC101138
0.7083 Intermediate Similarity NPC51135
0.7083 Intermediate Similarity NPC473299
0.7079 Intermediate Similarity NPC469940
0.7075 Intermediate Similarity NPC473406
0.7075 Intermediate Similarity NPC471253
0.7071 Intermediate Similarity NPC61688
0.7071 Intermediate Similarity NPC200580
0.7065 Intermediate Similarity NPC264602
0.7059 Intermediate Similarity NPC82633
0.7059 Intermediate Similarity NPC305808
0.7059 Intermediate Similarity NPC470191
0.7053 Intermediate Similarity NPC317066
0.7053 Intermediate Similarity NPC477284
0.7045 Intermediate Similarity NPC178541
0.7041 Intermediate Similarity NPC202937
0.7041 Intermediate Similarity NPC134197
0.7041 Intermediate Similarity NPC252714
0.703 Intermediate Similarity NPC161035
0.7021 Intermediate Similarity NPC170038
0.701 Intermediate Similarity NPC474572
0.7009 Intermediate Similarity NPC100078
0.7009 Intermediate Similarity NPC267822
0.7 Intermediate Similarity NPC477444
0.7 Intermediate Similarity NPC77756
0.7 Intermediate Similarity NPC477433
0.7 Intermediate Similarity NPC476296
0.7 Intermediate Similarity NPC310766
0.7 Intermediate Similarity NPC106760
0.7 Intermediate Similarity NPC109510
0.7 Intermediate Similarity NPC477442
0.699 Remote Similarity NPC477264
0.697 Remote Similarity NPC226491
0.697 Remote Similarity NPC211162
0.697 Remote Similarity NPC477614
0.697 Remote Similarity NPC183374
0.697 Remote Similarity NPC28227
0.6966 Remote Similarity NPC108131
0.6949 Remote Similarity NPC169818
0.6947 Remote Similarity NPC48756
0.6947 Remote Similarity NPC12933
0.6947 Remote Similarity NPC280781
0.6947 Remote Similarity NPC50658
0.6944 Remote Similarity NPC306776
0.6944 Remote Similarity NPC166079
0.6944 Remote Similarity NPC265127
0.6939 Remote Similarity NPC476727
0.6939 Remote Similarity NPC120395
0.6939 Remote Similarity NPC80700
0.6939 Remote Similarity NPC472272
0.6939 Remote Similarity NPC476726
0.6937 Remote Similarity NPC469824
0.6931 Remote Similarity NPC52756
0.6931 Remote Similarity NPC473066
0.6931 Remote Similarity NPC160506
0.6931 Remote Similarity NPC471901
0.6923 Remote Similarity NPC317212
0.6923 Remote Similarity NPC65858
0.6923 Remote Similarity NPC472854
0.6923 Remote Similarity NPC74466
0.6923 Remote Similarity NPC472945
0.6923 Remote Similarity NPC471241
0.6923 Remote Similarity NPC253586
0.6923 Remote Similarity NPC472944
0.6916 Remote Similarity NPC221421
0.6915 Remote Similarity NPC472310
0.6915 Remote Similarity NPC118987
0.6909 Remote Similarity NPC474242
0.6903 Remote Similarity NPC79193
0.69 Remote Similarity NPC24705
0.69 Remote Similarity NPC11611
0.69 Remote Similarity NPC477440
0.69 Remote Similarity NPC56962
0.69 Remote Similarity NPC477443

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC228700 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
0.7674 Intermediate Similarity NPD5777 Approved
0.7379 Intermediate Similarity NPD1700 Approved
0.7033 Intermediate Similarity NPD3702 Approved
0.6931 Remote Similarity NPD8035 Phase 2
0.6931 Remote Similarity NPD8034 Phase 2
0.6882 Remote Similarity NPD6116 Phase 1
0.6778 Remote Similarity NPD4245 Approved
0.6778 Remote Similarity NPD4244 Approved
0.6778 Remote Similarity NPD4789 Approved
0.6774 Remote Similarity NPD6117 Approved
0.6768 Remote Similarity NPD6098 Approved
0.6762 Remote Similarity NPD6084 Phase 2
0.6762 Remote Similarity NPD6083 Phase 2
0.6757 Remote Similarity NPD6372 Approved
0.6757 Remote Similarity NPD6373 Approved
0.6739 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6733 Remote Similarity NPD6673 Approved
0.6733 Remote Similarity NPD6904 Approved
0.6733 Remote Similarity NPD6080 Approved
0.6731 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6081 Approved
0.6698 Remote Similarity NPD5696 Approved
0.6697 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3698 Phase 2
0.6667 Remote Similarity NPD7320 Approved
0.6639 Remote Similarity NPD7736 Approved
0.6637 Remote Similarity NPD6649 Approved
0.6637 Remote Similarity NPD6650 Approved
0.6636 Remote Similarity NPD6402 Approved
0.6636 Remote Similarity NPD6008 Approved
0.6636 Remote Similarity NPD7128 Approved
0.6636 Remote Similarity NPD5739 Approved
0.6636 Remote Similarity NPD6675 Approved
0.6634 Remote Similarity NPD5737 Approved
0.6634 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6634 Remote Similarity NPD6672 Approved
0.6632 Remote Similarity NPD6697 Approved
0.6632 Remote Similarity NPD6115 Approved
0.6632 Remote Similarity NPD6118 Approved
0.6632 Remote Similarity NPD6114 Approved
0.6579 Remote Similarity NPD8297 Approved
0.6571 Remote Similarity NPD5695 Phase 3
0.6538 Remote Similarity NPD6399 Phase 3
0.6529 Remote Similarity NPD7492 Approved
0.6522 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6522 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6881 Approved
0.6518 Remote Similarity NPD6899 Approved
0.6517 Remote Similarity NPD4224 Phase 2
0.6475 Remote Similarity NPD6616 Approved
0.6471 Remote Similarity NPD6059 Approved
0.6471 Remote Similarity NPD6903 Approved
0.6471 Remote Similarity NPD6054 Approved
0.6442 Remote Similarity NPD6050 Approved
0.6442 Remote Similarity NPD5693 Phase 1
0.6436 Remote Similarity NPD5330 Approved
0.6436 Remote Similarity NPD6684 Approved
0.6436 Remote Similarity NPD7334 Approved
0.6436 Remote Similarity NPD7521 Approved
0.6436 Remote Similarity NPD6409 Approved
0.6436 Remote Similarity NPD7146 Approved
0.6429 Remote Similarity NPD5701 Approved
0.6429 Remote Similarity NPD5697 Approved
0.6423 Remote Similarity NPD7078 Approved
0.6423 Remote Similarity NPD8293 Discontinued
0.6404 Remote Similarity NPD7102 Approved
0.6404 Remote Similarity NPD6883 Approved
0.6404 Remote Similarity NPD7290 Approved
0.6374 Remote Similarity NPD229 Approved
0.6374 Remote Similarity NPD5360 Phase 3
0.6374 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6370 Approved
0.6356 Remote Similarity NPD7115 Discovery
0.6348 Remote Similarity NPD6847 Approved
0.6348 Remote Similarity NPD8130 Phase 1
0.6348 Remote Similarity NPD6869 Approved
0.6348 Remote Similarity NPD6617 Approved
0.6346 Remote Similarity NPD5692 Phase 3
0.6337 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6319 Approved
0.6321 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6321 Remote Similarity NPD6001 Approved
0.6321 Remote Similarity NPD7900 Approved
0.6316 Remote Similarity NPD6012 Approved
0.6316 Remote Similarity NPD6013 Approved
0.6316 Remote Similarity NPD6014 Approved
0.6304 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6304 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6293 Remote Similarity NPD6882 Approved
0.6286 Remote Similarity NPD5694 Approved
0.6281 Remote Similarity NPD6015 Approved
0.6281 Remote Similarity NPD6016 Approved
0.625 Remote Similarity NPD4057 Clinical (unspecified phase)
0.625 Remote Similarity NPD4056 Clinical (unspecified phase)
0.623 Remote Similarity NPD5988 Approved
0.6228 Remote Similarity NPD6011 Approved
0.6228 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6222 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6207 Remote Similarity NPD6401 Clinical (unspecified phase)
0.619 Remote Similarity NPD5207 Approved
0.6162 Remote Similarity NPD6928 Phase 2
0.6147 Remote Similarity NPD7902 Approved
0.6147 Remote Similarity NPD5959 Approved
0.6139 Remote Similarity NPD4788 Approved
0.6122 Remote Similarity NPD4802 Phase 2
0.6122 Remote Similarity NPD4238 Approved
0.6111 Remote Similarity NPD5654 Approved
0.6095 Remote Similarity NPD4753 Phase 2
0.6083 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6075 Remote Similarity NPD8171 Discontinued
0.6048 Remote Similarity NPD7604 Phase 2
0.6044 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6018 Remote Similarity NPD6052 Approved
0.6 Remote Similarity NPD5208 Approved
0.6 Remote Similarity NPD6412 Phase 2
0.6 Remote Similarity NPD6274 Approved
0.6 Remote Similarity NPD4758 Discontinued
0.6 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6 Remote Similarity NPD4755 Approved
0.6 Remote Similarity NPD6614 Approved
0.5984 Remote Similarity NPD6033 Approved
0.5984 Remote Similarity NPD7101 Approved
0.5984 Remote Similarity NPD7100 Approved
0.5979 Remote Similarity NPD3703 Phase 2
0.5966 Remote Similarity NPD4632 Approved
0.5966 Remote Similarity NPD8133 Approved
0.5963 Remote Similarity NPD5210 Approved
0.5963 Remote Similarity NPD4629 Approved
0.596 Remote Similarity NPD5364 Discontinued
0.5957 Remote Similarity NPD4267 Clinical (unspecified phase)
0.595 Remote Similarity NPD6009 Approved
0.5938 Remote Similarity NPD7319 Approved
0.592 Remote Similarity NPD8328 Phase 3
0.5902 Remote Similarity NPD6335 Approved
0.5893 Remote Similarity NPD4696 Approved
0.5893 Remote Similarity NPD4700 Approved
0.5893 Remote Similarity NPD5285 Approved
0.5893 Remote Similarity NPD5286 Approved
0.5891 Remote Similarity NPD5956 Approved
0.5887 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5887 Remote Similarity NPD6909 Approved
0.5887 Remote Similarity NPD5983 Phase 2
0.5887 Remote Similarity NPD6908 Approved
0.5872 Remote Similarity NPD7748 Approved
0.5865 Remote Similarity NPD5329 Approved
0.5847 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5847 Remote Similarity NPD4634 Approved
0.5833 Remote Similarity NPD5284 Approved
0.5833 Remote Similarity NPD5281 Approved
0.5827 Remote Similarity NPD7507 Approved
0.5827 Remote Similarity NPD6336 Discontinued
0.582 Remote Similarity NPD6317 Approved
0.58 Remote Similarity NPD3671 Phase 1
0.5794 Remote Similarity NPD6051 Approved
0.5789 Remote Similarity NPD5224 Approved
0.5789 Remote Similarity NPD4633 Approved
0.5789 Remote Similarity NPD5225 Approved
0.5789 Remote Similarity NPD5211 Phase 2
0.5789 Remote Similarity NPD5226 Approved
0.5784 Remote Similarity NPD1780 Approved
0.5784 Remote Similarity NPD1779 Approved
0.5772 Remote Similarity NPD6313 Approved
0.5772 Remote Similarity NPD6314 Approved
0.5769 Remote Similarity NPD4197 Approved
0.5763 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5174 Approved
0.5739 Remote Similarity NPD5175 Approved
0.5738 Remote Similarity NPD6940 Discontinued
0.5729 Remote Similarity NPD4787 Phase 1
0.5702 Remote Similarity NPD5223 Approved
0.569 Remote Similarity NPD5141 Approved
0.5688 Remote Similarity NPD7515 Phase 2
0.5667 Remote Similarity NPD3198 Approved
0.566 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5641 Remote Similarity NPD4767 Approved
0.5641 Remote Similarity NPD4768 Approved
0.5636 Remote Similarity NPD4202 Approved
0.5635 Remote Similarity NPD6921 Approved
0.5631 Remote Similarity NPD5369 Approved
0.563 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4697 Phase 3
0.5619 Remote Similarity NPD3665 Phase 1
0.5619 Remote Similarity NPD3666 Approved
0.5619 Remote Similarity NPD3133 Approved
0.5619 Remote Similarity NPD4786 Approved
0.5603 Remote Similarity NPD4754 Approved

Structure

External Identifiers

PubChem CID   44576097
ChEMBL   CHEMBL506155
ZINC  

Physicochemical Properties

Molecular Weight:  482.30
ALogP:  0.99
MLogP:  4.21
XLogP:  5.619
# Rotatable Bonds:  6
Polar Surface Area:  72.97
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  7
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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