Natural Product: NPC206878

Natural Product ID:  NPC206878
Common Name:   Ochraceolide D
IUPAC Name:  
Synonyms:   ochraceolide D
Molecular Formula:   C30H46O5
Standard InCHIKey:  BCMTVQGVYZXGEF-ADOGLHKLSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)32)8-7-17-22-23-18(35-24(33)30(23,34)16-31)15-26(22,3)13-14-28(17,29)5/h17-20,22-23,31,34H,7-16H2,1-6H3/t17-,18+,19-,20+,22+,23+,26-,27-,28+,29+,30+/m0/s1
Canonical SMILES:  OC[C@]1(O)C(=O)O[C@H]2[C@@H]1[C@H]1[C@@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@]1(C2)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(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
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 > 20 ug/ml 8277307
NPT453 Cell Line HT-1080 Homo sapiens ED50 = 14.7 ug/ml 8277307
NPT1034 Cell Line Lu1 Homo sapiens ED50 > 20 ug/ml 8277307
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 > 20 ug/ml 8277307
NPT1851 Cell Line Col2 Homo sapiens ED50 > 20 ug/ml 8277307
NPT91 Cell Line KB Homo sapiens ED50 > 20 ug/ml 8277307
NPT168 Cell Line P388 Mus musculus ED50 > 5 ug/ml 8277307
NPT762 Cell Line A-431 Homo sapiens ED50 = 9.5 ug/ml 8277307
NPT858 Cell Line LNCaP Homo sapiens ED50 = 15.5 ug/ml 8277307
NPT133 Cell Line ZR-75-1 Homo sapiens ED50 > 20 ug/ml 8277307
NPT2 Others Unspecified ED50 = 3.9 ug/ml 8277307

  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 NPC206878 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
0.9195 High Similarity NPC92139
0.9011 High Similarity NPC228700
0.8736 High Similarity NPC477935
0.8736 High Similarity NPC477936
0.8723 High Similarity NPC116683
0.8506 High Similarity NPC472853
0.8427 Intermediate Similarity NPC268578
0.8427 Intermediate Similarity NPC292458
0.8427 Intermediate Similarity NPC217559
0.8427 Intermediate Similarity NPC259173
0.8352 Intermediate Similarity NPC474448
0.8316 Intermediate Similarity NPC247877
0.8316 Intermediate Similarity NPC309127
0.8276 Intermediate Similarity NPC476732
0.8276 Intermediate Similarity NPC199965
0.8222 Intermediate Similarity NPC472744
0.8182 Intermediate Similarity NPC178853
0.8161 Intermediate Similarity NPC477918
0.8161 Intermediate Similarity NPC180199
0.8161 Intermediate Similarity NPC477919
0.8125 Intermediate Similarity NPC470423
0.8111 Intermediate Similarity NPC100366
0.8111 Intermediate Similarity NPC242771
0.8111 Intermediate Similarity NPC311642
0.8111 Intermediate Similarity NPC164289
0.8046 Intermediate Similarity NPC477933
0.8046 Intermediate Similarity NPC477932
0.8041 Intermediate Similarity NPC215570
0.8041 Intermediate Similarity NPC470031
0.8021 Intermediate Similarity NPC472237
0.8021 Intermediate Similarity NPC476189
0.8021 Intermediate Similarity NPC472238
0.8019 Intermediate Similarity NPC97002
0.8 Intermediate Similarity NPC58631
0.8 Intermediate Similarity NPC473062
0.798 Intermediate Similarity NPC253995
0.7979 Intermediate Similarity NPC33398
0.7978 Intermediate Similarity NPC31302
0.7978 Intermediate Similarity NPC245029
0.7963 Intermediate Similarity NPC179429
0.7959 Intermediate Similarity NPC476728
0.7941 Intermediate Similarity NPC327093
0.7938 Intermediate Similarity NPC470424
0.7935 Intermediate Similarity NPC474996
0.7935 Intermediate Similarity NPC25037
0.7935 Intermediate Similarity NPC34984
0.7931 Intermediate Similarity NPC477934
0.7921 Intermediate Similarity NPC470172
0.7912 Intermediate Similarity NPC61107
0.7912 Intermediate Similarity NPC289486
0.7912 Intermediate Similarity NPC102156
0.7912 Intermediate Similarity NPC317066
0.7912 Intermediate Similarity NPC328007
0.7912 Intermediate Similarity NPC148740
0.7912 Intermediate Similarity NPC13494
0.787 Intermediate Similarity NPC475490
0.7857 Intermediate Similarity NPC62407
0.7857 Intermediate Similarity NPC287354
0.7843 Intermediate Similarity NPC473406
0.7843 Intermediate Similarity NPC471253
0.7835 Intermediate Similarity NPC472148
0.7835 Intermediate Similarity NPC472232
0.7835 Intermediate Similarity NPC472231
0.7835 Intermediate Similarity NPC472147
0.7826 Intermediate Similarity NPC327451
0.7816 Intermediate Similarity NPC472944
0.7816 Intermediate Similarity NPC472945
0.7816 Intermediate Similarity NPC477930
0.7816 Intermediate Similarity NPC472854
0.7802 Intermediate Similarity NPC77311
0.7789 Intermediate Similarity NPC56777
0.7789 Intermediate Similarity NPC471221
0.7789 Intermediate Similarity NPC201607
0.7767 Intermediate Similarity NPC100078
0.7767 Intermediate Similarity NPC88469
0.7766 Intermediate Similarity NPC114378
0.7766 Intermediate Similarity NPC476726
0.7766 Intermediate Similarity NPC80700
0.7766 Intermediate Similarity NPC472745
0.7766 Intermediate Similarity NPC472272
0.7766 Intermediate Similarity NPC476727
0.7766 Intermediate Similarity NPC103782
0.7753 Intermediate Similarity NPC264602
0.7753 Intermediate Similarity NPC474404
0.7753 Intermediate Similarity NPC171658
0.7745 Intermediate Similarity NPC213528
0.7745 Intermediate Similarity NPC244969
0.7742 Intermediate Similarity NPC473336
0.7742 Intermediate Similarity NPC319909
0.7742 Intermediate Similarity NPC473299
0.7742 Intermediate Similarity NPC471044
0.7736 Intermediate Similarity NPC106760
0.7723 Intermediate Similarity NPC108371
0.7708 Intermediate Similarity NPC200580
0.7708 Intermediate Similarity NPC61688
0.7708 Intermediate Similarity NPC471459
0.7708 Intermediate Similarity NPC67653
0.77 Intermediate Similarity NPC470632
0.77 Intermediate Similarity NPC471241
0.7692 Intermediate Similarity NPC166079
0.7692 Intermediate Similarity NPC470609
0.7692 Intermediate Similarity NPC261616
0.7684 Intermediate Similarity NPC252714
0.7684 Intermediate Similarity NPC134197
0.7677 Intermediate Similarity NPC305808
0.7664 Intermediate Similarity NPC469824
0.7653 Intermediate Similarity NPC161035
0.7647 Intermediate Similarity NPC477172
0.7642 Intermediate Similarity NPC227879
0.7642 Intermediate Similarity NPC208333
0.7634 Intermediate Similarity NPC477285
0.7634 Intermediate Similarity NPC472847
0.7634 Intermediate Similarity NPC111582
0.7629 Intermediate Similarity NPC472146
0.7629 Intermediate Similarity NPC185529
0.7615 Intermediate Similarity NPC470115
0.7615 Intermediate Similarity NPC470116
0.7615 Intermediate Similarity NPC79193
0.7614 Intermediate Similarity NPC317212
0.7609 Intermediate Similarity NPC48756
0.7609 Intermediate Similarity NPC472229
0.7609 Intermediate Similarity NPC472230
0.7609 Intermediate Similarity NPC50658
0.7609 Intermediate Similarity NPC280781
0.7609 Intermediate Similarity NPC12933
0.7604 Intermediate Similarity NPC183374
0.7604 Intermediate Similarity NPC255176
0.7604 Intermediate Similarity NPC211162
0.7586 Intermediate Similarity NPC469940
0.7586 Intermediate Similarity NPC197701
0.7582 Intermediate Similarity NPC472310
0.7579 Intermediate Similarity NPC120395
0.7579 Intermediate Similarity NPC215968
0.7579 Intermediate Similarity NPC155531
0.7573 Intermediate Similarity NPC471254
0.7556 Intermediate Similarity NPC298168
0.7556 Intermediate Similarity NPC23884
0.7556 Intermediate Similarity NPC143133
0.7556 Intermediate Similarity NPC207010
0.7556 Intermediate Similarity NPC317913
0.7553 Intermediate Similarity NPC79308
0.7553 Intermediate Similarity NPC105895
0.7551 Intermediate Similarity NPC150383
0.7551 Intermediate Similarity NPC473066
0.7549 Intermediate Similarity NPC80417
0.7549 Intermediate Similarity NPC20028
0.7547 Intermediate Similarity NPC224414
0.7547 Intermediate Similarity NPC316930
0.7547 Intermediate Similarity NPC472079
0.7528 Intermediate Similarity NPC27349
0.7528 Intermediate Similarity NPC24014
0.7527 Intermediate Similarity NPC30583
0.7527 Intermediate Similarity NPC286719
0.7527 Intermediate Similarity NPC121121
0.7527 Intermediate Similarity NPC477286
0.7526 Intermediate Similarity NPC24705
0.7526 Intermediate Similarity NPC477440
0.7526 Intermediate Similarity NPC477443
0.7526 Intermediate Similarity NPC56962
0.7525 Intermediate Similarity NPC253586
0.7525 Intermediate Similarity NPC74466
0.7524 Intermediate Similarity NPC306776
0.7524 Intermediate Similarity NPC215408
0.7523 Intermediate Similarity NPC102619
0.75 Intermediate Similarity NPC202937
0.75 Intermediate Similarity NPC221421
0.75 Intermediate Similarity NPC310766
0.75 Intermediate Similarity NPC263802
0.75 Intermediate Similarity NPC205173
0.75 Intermediate Similarity NPC107385
0.75 Intermediate Similarity NPC1882
0.7477 Intermediate Similarity NPC321661
0.7477 Intermediate Similarity NPC320475
0.7476 Intermediate Similarity NPC298266
0.7476 Intermediate Similarity NPC259654
0.7475 Intermediate Similarity NPC122083
0.7475 Intermediate Similarity NPC182740
0.7475 Intermediate Similarity NPC256104
0.7475 Intermediate Similarity NPC471902
0.7475 Intermediate Similarity NPC474379
0.7475 Intermediate Similarity NPC473690
0.7475 Intermediate Similarity NPC287118
0.7475 Intermediate Similarity NPC211845
0.7474 Intermediate Similarity NPC62572
0.7474 Intermediate Similarity NPC477445
0.7474 Intermediate Similarity NPC266651
0.7474 Intermediate Similarity NPC201655
0.7474 Intermediate Similarity NPC131350
0.7473 Intermediate Similarity NPC471045
0.7473 Intermediate Similarity NPC185465
0.7473 Intermediate Similarity NPC26029
0.7471 Intermediate Similarity NPC108131
0.7471 Intermediate Similarity NPC477929
0.7453 Intermediate Similarity NPC131665
0.7453 Intermediate Similarity NPC203974
0.7453 Intermediate Similarity NPC255387
0.7451 Intermediate Similarity NPC472144
0.7449 Intermediate Similarity NPC18536
0.7449 Intermediate Similarity NPC477433
0.7449 Intermediate Similarity NPC477444

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC206878 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
0.7586 Intermediate Similarity NPD5777 Approved
0.7556 Intermediate Similarity NPD6116 Phase 1
0.7528 Intermediate Similarity NPD3702 Approved
0.7471 Intermediate Similarity NPD4244 Approved
0.7471 Intermediate Similarity NPD4245 Approved
0.7471 Intermediate Similarity NPD4789 Approved
0.7444 Intermediate Similarity NPD6117 Approved
0.7429 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD3698 Phase 2
0.7308 Intermediate Similarity NPD1700 Approved
0.7283 Intermediate Similarity NPD6697 Approved
0.7283 Intermediate Similarity NPD6118 Approved
0.7283 Intermediate Similarity NPD6114 Approved
0.7283 Intermediate Similarity NPD6115 Approved
0.72 Intermediate Similarity NPD8034 Phase 2
0.72 Intermediate Similarity NPD8035 Phase 2
0.7191 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD6081 Approved
0.7184 Intermediate Similarity NPD6083 Phase 2
0.7184 Intermediate Similarity NPD6084 Phase 2
0.7064 Intermediate Similarity NPD7320 Approved
0.7037 Intermediate Similarity NPD7128 Approved
0.7037 Intermediate Similarity NPD5739 Approved
0.7037 Intermediate Similarity NPD6402 Approved
0.7037 Intermediate Similarity NPD6675 Approved
0.7011 Intermediate Similarity NPD4224 Phase 2
0.7 Intermediate Similarity NPD6372 Approved
0.7 Intermediate Similarity NPD7736 Approved
0.7 Intermediate Similarity NPD6373 Approved
0.6966 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6964 Remote Similarity NPD8297 Approved
0.6952 Remote Similarity NPD5696 Approved
0.6939 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6909 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6909 Remote Similarity NPD6899 Approved
0.6909 Remote Similarity NPD6881 Approved
0.6897 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6891 Remote Similarity NPD7492 Approved
0.6875 Remote Similarity NPD6650 Approved
0.6875 Remote Similarity NPD6649 Approved
0.6854 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5360 Phase 3
0.6838 Remote Similarity NPD6054 Approved
0.6838 Remote Similarity NPD6319 Approved
0.6838 Remote Similarity NPD6059 Approved
0.6833 Remote Similarity NPD6616 Approved
0.6827 Remote Similarity NPD5695 Phase 3
0.6818 Remote Similarity NPD5701 Approved
0.6818 Remote Similarity NPD5697 Approved
0.6796 Remote Similarity NPD6399 Phase 3
0.6796 Remote Similarity NPD8171 Discontinued
0.6789 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6789 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6786 Remote Similarity NPD7102 Approved
0.6786 Remote Similarity NPD7290 Approved
0.6786 Remote Similarity NPD6883 Approved
0.6778 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6777 Remote Similarity NPD8293 Discontinued
0.6777 Remote Similarity NPD7078 Approved
0.6771 Remote Similarity NPD6928 Phase 2
0.6735 Remote Similarity NPD4788 Approved
0.6726 Remote Similarity NPD6847 Approved
0.6726 Remote Similarity NPD6617 Approved
0.6726 Remote Similarity NPD8130 Phase 1
0.6726 Remote Similarity NPD6869 Approved
0.6724 Remote Similarity NPD7115 Discovery
0.6723 Remote Similarity NPD6370 Approved
0.6696 Remote Similarity NPD6013 Approved
0.6696 Remote Similarity NPD6014 Approved
0.6696 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD6882 Approved
0.6639 Remote Similarity NPD6015 Approved
0.6639 Remote Similarity NPD6016 Approved
0.6609 Remote Similarity NPD4632 Approved
0.6609 Remote Similarity NPD8133 Approved
0.6607 Remote Similarity NPD6011 Approved
0.6596 Remote Similarity NPD3703 Phase 2
0.6583 Remote Similarity NPD5988 Approved
0.6581 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6579 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4802 Phase 2
0.6562 Remote Similarity NPD4238 Approved
0.6542 Remote Similarity NPD4755 Approved
0.6535 Remote Similarity NPD6098 Approved
0.6532 Remote Similarity NPD7319 Approved
0.6509 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6509 Remote Similarity NPD4629 Approved
0.6509 Remote Similarity NPD5210 Approved
0.6505 Remote Similarity NPD6673 Approved
0.6505 Remote Similarity NPD6904 Approved
0.6505 Remote Similarity NPD6080 Approved
0.6491 Remote Similarity NPD4634 Approved
0.6452 Remote Similarity NPD4758 Discontinued
0.6423 Remote Similarity NPD7507 Approved
0.6422 Remote Similarity NPD5286 Approved
0.6422 Remote Similarity NPD5285 Approved
0.6422 Remote Similarity NPD4700 Approved
0.6422 Remote Similarity NPD4696 Approved
0.6408 Remote Similarity NPD6903 Approved
0.6408 Remote Similarity NPD5737 Approved
0.6408 Remote Similarity NPD6672 Approved
0.6393 Remote Similarity NPD8328 Phase 3
0.6392 Remote Similarity NPD3671 Phase 1
0.6392 Remote Similarity NPD5364 Discontinued
0.6389 Remote Similarity NPD7902 Approved
0.6373 Remote Similarity NPD7146 Approved
0.6373 Remote Similarity NPD5330 Approved
0.6373 Remote Similarity NPD7521 Approved
0.6373 Remote Similarity NPD6684 Approved
0.6373 Remote Similarity NPD7334 Approved
0.6373 Remote Similarity NPD6409 Approved
0.6364 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6356 Remote Similarity NPD6274 Approved
0.6356 Remote Similarity NPD6940 Discontinued
0.6344 Remote Similarity NPD4787 Phase 1
0.6333 Remote Similarity NPD7100 Approved
0.6333 Remote Similarity NPD7101 Approved
0.6322 Remote Similarity NPD3198 Approved
0.632 Remote Similarity NPD6033 Approved
0.6306 Remote Similarity NPD5225 Approved
0.6306 Remote Similarity NPD5226 Approved
0.6306 Remote Similarity NPD5224 Approved
0.6306 Remote Similarity NPD4633 Approved
0.6306 Remote Similarity NPD5211 Phase 2
0.6303 Remote Similarity NPD6009 Approved
0.6283 Remote Similarity NPD6008 Approved
0.6275 Remote Similarity NPD5329 Approved
0.6262 Remote Similarity NPD7748 Approved
0.6261 Remote Similarity NPD8132 Clinical (unspecified phase)
0.626 Remote Similarity NPD7604 Phase 2
0.625 Remote Similarity NPD6335 Approved
0.625 Remote Similarity NPD5175 Approved
0.625 Remote Similarity NPD5174 Approved
0.623 Remote Similarity NPD6909 Approved
0.623 Remote Similarity NPD6908 Approved
0.623 Remote Similarity NPD6921 Approved
0.623 Remote Similarity NPD5983 Phase 2
0.6226 Remote Similarity NPD6050 Approved
0.6226 Remote Similarity NPD7515 Phase 2
0.6226 Remote Similarity NPD5284 Approved
0.6226 Remote Similarity NPD5693 Phase 1
0.6226 Remote Similarity NPD5281 Approved
0.622 Remote Similarity NPD5956 Approved
0.6216 Remote Similarity NPD5223 Approved
0.62 Remote Similarity NPD5369 Approved
0.6195 Remote Similarity NPD5141 Approved
0.6176 Remote Similarity NPD4786 Approved
0.6176 Remote Similarity NPD4197 Approved
0.6176 Remote Similarity NPD3133 Approved
0.6176 Remote Similarity NPD3665 Phase 1
0.6176 Remote Similarity NPD3666 Approved
0.6168 Remote Similarity NPD4202 Approved
0.6167 Remote Similarity NPD6317 Approved
0.616 Remote Similarity NPD6336 Discontinued
0.614 Remote Similarity NPD4768 Approved
0.614 Remote Similarity NPD4767 Approved
0.6132 Remote Similarity NPD5207 Approved
0.6132 Remote Similarity NPD5692 Phase 3
0.6129 Remote Similarity NPD229 Approved
0.6116 Remote Similarity NPD7328 Approved
0.6116 Remote Similarity NPD7327 Approved
0.6116 Remote Similarity NPD6314 Approved
0.6116 Remote Similarity NPD6313 Approved
0.6111 Remote Similarity NPD7900 Approved
0.6111 Remote Similarity NPD6001 Approved
0.6111 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4754 Approved
0.6087 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6075 Remote Similarity NPD5694 Approved
0.6066 Remote Similarity NPD7516 Approved
0.6066 Remote Similarity NPD4522 Approved
0.6058 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6036 Remote Similarity NPD7638 Approved
0.6036 Remote Similarity NPD4225 Approved
0.6034 Remote Similarity NPD4729 Approved
0.6034 Remote Similarity NPD5128 Approved
0.6034 Remote Similarity NPD4730 Approved
0.6016 Remote Similarity NPD8294 Approved
0.6016 Remote Similarity NPD8377 Approved
0.6 Remote Similarity NPD4697 Phase 3
0.6 Remote Similarity NPD6920 Discontinued
0.5983 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5982 Remote Similarity NPD7639 Approved
0.5982 Remote Similarity NPD8418 Phase 2
0.5982 Remote Similarity NPD7640 Approved
0.598 Remote Similarity NPD4223 Phase 3
0.598 Remote Similarity NPD4221 Approved
0.598 Remote Similarity NPD3667 Approved
0.598 Remote Similarity NPD6435 Approved
0.5968 Remote Similarity NPD8296 Approved
0.5968 Remote Similarity NPD8335 Approved
0.5968 Remote Similarity NPD8380 Approved
0.5968 Remote Similarity NPD8379 Approved
0.5968 Remote Similarity NPD8378 Approved

Structure

External Identifiers

PubChem CID   44584468
ChEMBL   CHEMBL444249
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  0.7843
MLogP:  4.21
XLogP:  7.746
# Rotatable Bonds:  9
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  35

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