Natural Product: NPC476733

Natural Product ID:  NPC476733
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H32O4
Standard InCHIKey:  UBEILRHMVIGONT-MJSFPTQISA-N
Standard InCHI:  InChI=1S/C21H32O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h6,14-15,22,24H,4-5,7-13H2,1-3H3/t14-,15-,18+,19+,20+,21-/m0/s1
Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13C2=CC[C@@H](C1)[C@@](C3)(O)CO)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
NPO33342 Bruguiera gymnorrhiza Species Rhizophoraceae Eukaryota stems Xiamen, China 2002-JUN PMID[15387677]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1460 Cell Line L929 Mus musculus GI50 = 41.9 ug/ml 15387677
NPT111 Cell Line K562 Homo sapiens GI50 = 26.7 ug/ml 15387677
NPT165 Cell Line HeLa Homo sapiens CC50 = 38.7 ug/ml 15387677

  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 NPC476733 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 NPC215029
0.9091 High Similarity NPC154101
0.8953 High Similarity NPC324063
0.8876 High Similarity NPC189520
0.8851 High Similarity NPC90652
0.8851 High Similarity NPC96496
0.883 High Similarity NPC473928
0.8804 High Similarity NPC57416
0.8804 High Similarity NPC107243
0.8791 High Similarity NPC469599
0.8778 High Similarity NPC470376
0.8778 High Similarity NPC470375
0.875 High Similarity NPC470417
0.875 High Similarity NPC294480
0.8736 High Similarity NPC155011
0.8721 High Similarity NPC82902
0.8652 High Similarity NPC54689
0.8652 High Similarity NPC32830
0.8652 High Similarity NPC474570
0.8652 High Similarity NPC475921
0.8652 High Similarity NPC474704
0.8636 High Similarity NPC142361
0.8636 High Similarity NPC474684
0.8636 High Similarity NPC312215
0.8636 High Similarity NPC317590
0.8621 High Similarity NPC474218
0.8617 High Similarity NPC167974
0.8605 High Similarity NPC477852
0.8602 High Similarity NPC475894
0.8588 High Similarity NPC147066
0.8571 High Similarity NPC243866
0.8571 High Similarity NPC66429
0.8571 High Similarity NPC152897
0.8556 High Similarity NPC171441
0.8556 High Similarity NPC471896
0.8556 High Similarity NPC289213
0.8556 High Similarity NPC320026
0.8539 High Similarity NPC183546
0.8539 High Similarity NPC255176
0.8539 High Similarity NPC44181
0.8523 High Similarity NPC469994
0.8523 High Similarity NPC73038
0.8523 High Similarity NPC212843
0.8523 High Similarity NPC89077
0.8523 High Similarity NPC473168
0.8511 High Similarity NPC477854
0.8506 High Similarity NPC165064
0.8495 Intermediate Similarity NPC155676
0.8478 Intermediate Similarity NPC174051
0.8478 Intermediate Similarity NPC67831
0.8462 Intermediate Similarity NPC23434
0.8462 Intermediate Similarity NPC150383
0.8462 Intermediate Similarity NPC262870
0.8452 Intermediate Similarity NPC199965
0.8452 Intermediate Similarity NPC476732
0.8452 Intermediate Similarity NPC321514
0.8444 Intermediate Similarity NPC310010
0.8444 Intermediate Similarity NPC326627
0.8444 Intermediate Similarity NPC76879
0.8444 Intermediate Similarity NPC155479
0.8444 Intermediate Similarity NPC2983
0.8444 Intermediate Similarity NPC477943
0.8427 Intermediate Similarity NPC159046
0.8427 Intermediate Similarity NPC233836
0.8427 Intermediate Similarity NPC134197
0.8427 Intermediate Similarity NPC472482
0.8427 Intermediate Similarity NPC472484
0.8427 Intermediate Similarity NPC187376
0.8427 Intermediate Similarity NPC136948
0.8427 Intermediate Similarity NPC128644
0.8427 Intermediate Similarity NPC472481
0.8427 Intermediate Similarity NPC167877
0.8421 Intermediate Similarity NPC218383
0.8409 Intermediate Similarity NPC283733
0.8404 Intermediate Similarity NPC469432
0.8391 Intermediate Similarity NPC245866
0.8391 Intermediate Similarity NPC477373
0.8387 Intermediate Similarity NPC162001
0.8387 Intermediate Similarity NPC45324
0.8387 Intermediate Similarity NPC69548
0.8387 Intermediate Similarity NPC222845
0.8387 Intermediate Similarity NPC184848
0.8387 Intermediate Similarity NPC263347
0.8387 Intermediate Similarity NPC279974
0.8372 Intermediate Similarity NPC38350
0.8372 Intermediate Similarity NPC201912
0.8372 Intermediate Similarity NPC327002
0.837 Intermediate Similarity NPC470224
0.837 Intermediate Similarity NPC170220
0.837 Intermediate Similarity NPC141497
0.837 Intermediate Similarity NPC107674
0.837 Intermediate Similarity NPC206810
0.8353 Intermediate Similarity NPC477371
0.8352 Intermediate Similarity NPC111585
0.8352 Intermediate Similarity NPC46281
0.8352 Intermediate Similarity NPC469400
0.8352 Intermediate Similarity NPC123854
0.8352 Intermediate Similarity NPC175628
0.8352 Intermediate Similarity NPC148414
0.8333 Intermediate Similarity NPC474327
0.8333 Intermediate Similarity NPC328313
0.8333 Intermediate Similarity NPC242864
0.8333 Intermediate Similarity NPC48866
0.8333 Intermediate Similarity NPC247406
0.8333 Intermediate Similarity NPC28227
0.8333 Intermediate Similarity NPC180199
0.8333 Intermediate Similarity NPC477919
0.8316 Intermediate Similarity NPC186810
0.8316 Intermediate Similarity NPC477813
0.8315 Intermediate Similarity NPC28252
0.8315 Intermediate Similarity NPC475007
0.8315 Intermediate Similarity NPC80590
0.8315 Intermediate Similarity NPC55309
0.8315 Intermediate Similarity NPC195640
0.8298 Intermediate Similarity NPC477853
0.8298 Intermediate Similarity NPC322063
0.8298 Intermediate Similarity NPC173272
0.8295 Intermediate Similarity NPC59453
0.8295 Intermediate Similarity NPC221758
0.8295 Intermediate Similarity NPC214043
0.8295 Intermediate Similarity NPC321187
0.8295 Intermediate Similarity NPC58841
0.8295 Intermediate Similarity NPC329043
0.8295 Intermediate Similarity NPC476038
0.8295 Intermediate Similarity NPC161423
0.8295 Intermediate Similarity NPC227064
0.8295 Intermediate Similarity NPC194937
0.8295 Intermediate Similarity NPC85774
0.8295 Intermediate Similarity NPC263974
0.828 Intermediate Similarity NPC7165
0.8276 Intermediate Similarity NPC133391
0.8276 Intermediate Similarity NPC260956
0.8276 Intermediate Similarity NPC320514
0.8276 Intermediate Similarity NPC193347
0.8265 Intermediate Similarity NPC471293
0.8265 Intermediate Similarity NPC472227
0.8265 Intermediate Similarity NPC472228
0.8261 Intermediate Similarity NPC86266
0.8261 Intermediate Similarity NPC110657
0.8261 Intermediate Similarity NPC45269
0.8261 Intermediate Similarity NPC297265
0.8261 Intermediate Similarity NPC26888
0.8261 Intermediate Similarity NPC212301
0.8256 Intermediate Similarity NPC477057
0.8256 Intermediate Similarity NPC104545
0.8256 Intermediate Similarity NPC37038
0.8247 Intermediate Similarity NPC22388
0.8242 Intermediate Similarity NPC77168
0.8242 Intermediate Similarity NPC305039
0.8242 Intermediate Similarity NPC474889
0.8242 Intermediate Similarity NPC84271
0.8242 Intermediate Similarity NPC102414
0.8242 Intermediate Similarity NPC474245
0.8242 Intermediate Similarity NPC262043
0.8222 Intermediate Similarity NPC477926
0.8222 Intermediate Similarity NPC99909
0.8222 Intermediate Similarity NPC138756
0.8202 Intermediate Similarity NPC471224
0.8202 Intermediate Similarity NPC469948
0.8202 Intermediate Similarity NPC269638
0.8202 Intermediate Similarity NPC470223
0.8202 Intermediate Similarity NPC29447
0.8202 Intermediate Similarity NPC323765
0.82 Intermediate Similarity NPC472825
0.8191 Intermediate Similarity NPC20546
0.8191 Intermediate Similarity NPC48330
0.8191 Intermediate Similarity NPC472824
0.8182 Intermediate Similarity NPC69279
0.8182 Intermediate Similarity NPC167103
0.8182 Intermediate Similarity NPC196528
0.8182 Intermediate Similarity NPC86370
0.8182 Intermediate Similarity NPC83569
0.8172 Intermediate Similarity NPC233118
0.8172 Intermediate Similarity NPC25750
0.8172 Intermediate Similarity NPC74855
0.8172 Intermediate Similarity NPC307335
0.8172 Intermediate Similarity NPC136313
0.8172 Intermediate Similarity NPC275809
0.8163 Intermediate Similarity NPC140723
0.8161 Intermediate Similarity NPC477372
0.8152 Intermediate Similarity NPC49320
0.814 Intermediate Similarity NPC215843
0.814 Intermediate Similarity NPC158846
0.814 Intermediate Similarity NPC231431
0.814 Intermediate Similarity NPC327674
0.8132 Intermediate Similarity NPC183374
0.8132 Intermediate Similarity NPC229407
0.8132 Intermediate Similarity NPC250687
0.8132 Intermediate Similarity NPC472870
0.8132 Intermediate Similarity NPC211162
0.8132 Intermediate Similarity NPC254572
0.8132 Intermediate Similarity NPC472483
0.8132 Intermediate Similarity NPC48824
0.8125 Intermediate Similarity NPC48647
0.8125 Intermediate Similarity NPC235464
0.8125 Intermediate Similarity NPC197386
0.8125 Intermediate Similarity NPC119036
0.8125 Intermediate Similarity NPC166745
0.8118 Intermediate Similarity NPC66105
0.8111 Intermediate Similarity NPC474733

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476733 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
0.8804 High Similarity NPD6084 Phase 2
0.8804 High Similarity NPD6083 Phase 2
0.8444 Intermediate Similarity NPD4753 Phase 2
0.8387 Intermediate Similarity NPD5695 Phase 3
0.837 Intermediate Similarity NPD6399 Phase 3
0.8316 Intermediate Similarity NPD5696 Approved
0.8315 Intermediate Similarity NPD6409 Approved
0.8315 Intermediate Similarity NPD7146 Approved
0.8315 Intermediate Similarity NPD5330 Approved
0.8315 Intermediate Similarity NPD7334 Approved
0.8315 Intermediate Similarity NPD6098 Approved
0.8315 Intermediate Similarity NPD6684 Approved
0.8315 Intermediate Similarity NPD7521 Approved
0.8295 Intermediate Similarity NPD3133 Approved
0.8295 Intermediate Similarity NPD3665 Phase 1
0.8295 Intermediate Similarity NPD3666 Approved
0.8295 Intermediate Similarity NPD4786 Approved
0.8276 Intermediate Similarity NPD4221 Approved
0.8276 Intermediate Similarity NPD4223 Phase 3
0.8242 Intermediate Similarity NPD6904 Approved
0.8242 Intermediate Similarity NPD6673 Approved
0.8242 Intermediate Similarity NPD6080 Approved
0.8202 Intermediate Similarity NPD5329 Approved
0.8182 Intermediate Similarity NPD5739 Approved
0.8182 Intermediate Similarity NPD7128 Approved
0.8182 Intermediate Similarity NPD6675 Approved
0.8182 Intermediate Similarity NPD6402 Approved
0.8132 Intermediate Similarity NPD6672 Approved
0.8132 Intermediate Similarity NPD6903 Approved
0.8132 Intermediate Similarity NPD5737 Approved
0.8132 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.809 Intermediate Similarity NPD4197 Approved
0.8068 Intermediate Similarity NPD3667 Approved
0.8065 Intermediate Similarity NPD5284 Approved
0.8065 Intermediate Similarity NPD5281 Approved
0.802 Intermediate Similarity NPD7320 Approved
0.802 Intermediate Similarity NPD6881 Approved
0.802 Intermediate Similarity NPD6899 Approved
0.8 Intermediate Similarity NPD4629 Approved
0.8 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5210 Approved
0.7979 Intermediate Similarity NPD4202 Approved
0.7978 Intermediate Similarity NPD4788 Approved
0.7941 Intermediate Similarity NPD6372 Approved
0.7941 Intermediate Similarity NPD6373 Approved
0.7935 Intermediate Similarity NPD5208 Approved
0.7921 Intermediate Similarity NPD5701 Approved
0.7921 Intermediate Similarity NPD5697 Approved
0.7912 Intermediate Similarity NPD4688 Approved
0.7912 Intermediate Similarity NPD5205 Approved
0.7912 Intermediate Similarity NPD4689 Approved
0.7912 Intermediate Similarity NPD4693 Phase 3
0.7912 Intermediate Similarity NPD4138 Approved
0.7912 Intermediate Similarity NPD4690 Approved
0.7885 Intermediate Similarity NPD8297 Approved
0.7872 Intermediate Similarity NPD5693 Phase 1
0.7872 Intermediate Similarity NPD6050 Approved
0.7864 Intermediate Similarity NPD7102 Approved
0.7864 Intermediate Similarity NPD7290 Approved
0.7864 Intermediate Similarity NPD6883 Approved
0.7849 Intermediate Similarity NPD5328 Approved
0.7843 Intermediate Similarity NPD6011 Approved
0.7835 Intermediate Similarity NPD4755 Approved
0.781 Intermediate Similarity NPD4632 Approved
0.7802 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD6617 Approved
0.7788 Intermediate Similarity NPD8130 Phase 1
0.7788 Intermediate Similarity NPD6847 Approved
0.7788 Intermediate Similarity NPD6869 Approved
0.7788 Intermediate Similarity NPD6650 Approved
0.7788 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD6649 Approved
0.7767 Intermediate Similarity NPD6013 Approved
0.7767 Intermediate Similarity NPD6014 Approved
0.7767 Intermediate Similarity NPD6012 Approved
0.7766 Intermediate Similarity NPD5692 Phase 3
0.7753 Intermediate Similarity NPD4692 Approved
0.7753 Intermediate Similarity NPD4139 Approved
0.7745 Intermediate Similarity NPD6412 Phase 2
0.7738 Intermediate Similarity NPD4243 Approved
0.7717 Intermediate Similarity NPD5280 Approved
0.7717 Intermediate Similarity NPD4694 Approved
0.7717 Intermediate Similarity NPD5690 Phase 2
0.7717 Intermediate Similarity NPD3618 Phase 1
0.7717 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD6882 Approved
0.7684 Intermediate Similarity NPD5694 Approved
0.7684 Intermediate Similarity NPD7515 Phase 2
0.7684 Intermediate Similarity NPD6079 Approved
0.7677 Intermediate Similarity NPD5286 Approved
0.7677 Intermediate Similarity NPD4700 Approved
0.7677 Intermediate Similarity NPD4696 Approved
0.7677 Intermediate Similarity NPD5285 Approved
0.7674 Intermediate Similarity NPD3702 Approved
0.766 Intermediate Similarity NPD6051 Approved
0.76 Intermediate Similarity NPD5223 Approved
0.7586 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7579 Intermediate Similarity NPD5207 Approved
0.7576 Intermediate Similarity NPD7638 Approved
0.7558 Intermediate Similarity NPD4785 Approved
0.7558 Intermediate Similarity NPD4784 Approved
0.7528 Intermediate Similarity NPD4195 Approved
0.7527 Intermediate Similarity NPD5279 Phase 3
0.7526 Intermediate Similarity NPD6001 Approved
0.7526 Intermediate Similarity NPD7748 Approved
0.7525 Intermediate Similarity NPD5224 Approved
0.7525 Intermediate Similarity NPD5211 Phase 2
0.7525 Intermediate Similarity NPD5225 Approved
0.7525 Intermediate Similarity NPD5226 Approved
0.7525 Intermediate Similarity NPD4633 Approved
0.75 Intermediate Similarity NPD3668 Phase 3
0.75 Intermediate Similarity NPD8035 Phase 2
0.75 Intermediate Similarity NPD8034 Phase 2
0.75 Intermediate Similarity NPD7640 Approved
0.75 Intermediate Similarity NPD7639 Approved
0.7471 Intermediate Similarity NPD7339 Approved
0.7471 Intermediate Similarity NPD6942 Approved
0.7451 Intermediate Similarity NPD5175 Approved
0.7451 Intermediate Similarity NPD4754 Approved
0.7451 Intermediate Similarity NPD5174 Approved
0.7449 Intermediate Similarity NPD5654 Approved
0.7444 Intermediate Similarity NPD7525 Registered
0.7431 Intermediate Similarity NPD7115 Discovery
0.7431 Intermediate Similarity NPD6009 Approved
0.7416 Intermediate Similarity NPD3617 Approved
0.7391 Intermediate Similarity NPD5362 Discontinued
0.7387 Intermediate Similarity NPD6319 Approved
0.7386 Intermediate Similarity NPD6933 Approved
0.7386 Intermediate Similarity NPD6117 Approved
0.7379 Intermediate Similarity NPD5141 Approved
0.7374 Intermediate Similarity NPD5221 Approved
0.7374 Intermediate Similarity NPD5222 Approved
0.7374 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD4697 Phase 3
0.7364 Intermediate Similarity NPD6335 Approved
0.7363 Intermediate Similarity NPD5369 Approved
0.7358 Intermediate Similarity NPD4634 Approved
0.7356 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD6274 Approved
0.7308 Intermediate Similarity NPD4767 Approved
0.7308 Intermediate Similarity NPD6008 Approved
0.7308 Intermediate Similarity NPD4768 Approved
0.7303 Intermediate Similarity NPD6116 Phase 1
0.73 Intermediate Similarity NPD5959 Approved
0.73 Intermediate Similarity NPD7902 Approved
0.73 Intermediate Similarity NPD5173 Approved
0.7297 Intermediate Similarity NPD7100 Approved
0.7297 Intermediate Similarity NPD7101 Approved
0.7292 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD6052 Approved
0.7273 Intermediate Similarity NPD5275 Approved
0.7273 Intermediate Similarity NPD6317 Approved
0.7273 Intermediate Similarity NPD4190 Phase 3
0.7245 Intermediate Similarity NPD5133 Approved
0.7222 Intermediate Similarity NPD6118 Approved
0.7222 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6115 Approved
0.7222 Intermediate Similarity NPD6697 Approved
0.7222 Intermediate Similarity NPD6114 Approved
0.7216 Intermediate Similarity NPD4096 Approved
0.7209 Intermediate Similarity NPD4245 Approved
0.7209 Intermediate Similarity NPD4244 Approved
0.7207 Intermediate Similarity NPD6313 Approved
0.7207 Intermediate Similarity NPD6314 Approved
0.7193 Intermediate Similarity NPD7604 Phase 2
0.717 Intermediate Similarity NPD5128 Approved
0.717 Intermediate Similarity NPD4730 Approved
0.717 Intermediate Similarity NPD4729 Approved
0.7168 Intermediate Similarity NPD5983 Phase 2
0.7168 Intermediate Similarity NPD6908 Approved
0.7168 Intermediate Similarity NPD6909 Approved
0.7159 Intermediate Similarity NPD6926 Approved
0.7159 Intermediate Similarity NPD6924 Approved
0.7143 Intermediate Similarity NPD6411 Approved
0.713 Intermediate Similarity NPD7492 Approved
0.7126 Intermediate Similarity NPD6081 Approved
0.7126 Intermediate Similarity NPD5777 Approved
0.7097 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6435 Approved
0.7093 Intermediate Similarity NPD3698 Phase 2
0.7083 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD6059 Approved
0.708 Intermediate Similarity NPD6054 Approved
0.7075 Intermediate Similarity NPD6614 Approved
0.7069 Intermediate Similarity NPD7507 Approved
0.7069 Intermediate Similarity NPD6616 Approved
0.7069 Intermediate Similarity NPD6336 Discontinued
0.7065 Intermediate Similarity NPD4748 Discontinued
0.7065 Intermediate Similarity NPD4695 Discontinued
0.7065 Intermediate Similarity NPD5368 Approved
0.7064 Intermediate Similarity NPD6053 Discontinued
0.7037 Intermediate Similarity NPD5247 Approved
0.7037 Intermediate Similarity NPD5135 Approved
0.7037 Intermediate Similarity NPD5250 Approved
0.7037 Intermediate Similarity NPD5249 Phase 3
0.7037 Intermediate Similarity NPD5248 Approved
0.7037 Intermediate Similarity NPD5251 Approved
0.7037 Intermediate Similarity NPD5169 Approved
0.7037 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD6868 Approved

Structure

External Identifiers

PubChem CID   44584323
ChEMBL   CHEMBL458050
ZINC  

Physicochemical Properties

Molecular Weight:  348.23
ALogP:  -0.3133
MLogP:  3.33
XLogP:  2.889
# Rotatable Bonds:  8
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  25

Download Data

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