Natural Product: NPC124842

Natural Product ID:  NPC124842
Common Name:   Polyfibrospongol A
IUPAC Name:   methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate
Synonyms:  
Molecular Formula:   C24H34O4
Standard InCHIKey:  IUAWHNABWNAJNV-WMTHZFDFSA-N
Standard InCHI:  InChI=1S/C24H34O4/c1-15-8-7-9-20-23(15,3)11-10-16(2)24(20,4)14-18-12-17(22(26)28-6)13-19(27-5)21(18)25/h12-13,16,20,25H,1,7-11,14H2,2-6H3/t16-,20+,23+,24+/m0/s1
Canonical SMILES:  COc1cc(cc(c1O)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)C)C(=O)OC
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
NPO4760 Polyfibrospongia australis NA NA NA Taiwan PMID[9051909]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 0.6 ug/ml 20570625
NPT2 Others Unspecified IC50 = 1.4 ug/ml 17822299
NPT168 Cell Line P388 Mus musculus IC50 = 0.7 ug/ml 11908979

  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 NPC124842 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
0.9863 High Similarity NPC62051
0.9583 High Similarity NPC75295
0.9452 High Similarity NPC470757
0.9448 High Similarity NPC258856
0.9384 High Similarity NPC58752
0.9257 High Similarity NPC474306
0.9257 High Similarity NPC475848
0.9195 High Similarity NPC474305
0.9195 High Similarity NPC142654
0.9116 High Similarity NPC309169
0.9116 High Similarity NPC196941
0.9067 High Similarity NPC303989
0.906 High Similarity NPC52692
0.9048 High Similarity NPC50954
0.9026 High Similarity NPC296044
0.9026 High Similarity NPC167098
0.8987 High Similarity NPC200726
0.8931 High Similarity NPC177362
0.8919 High Similarity NPC469615
0.891 High Similarity NPC185617
0.8875 High Similarity NPC202428
0.8875 High Similarity NPC266545
0.8861 High Similarity NPC100420
0.8859 High Similarity NPC469683
0.8859 High Similarity NPC275278
0.8851 High Similarity NPC229218
0.8851 High Similarity NPC141817
0.8851 High Similarity NPC192597
0.8851 High Similarity NPC176030
0.8851 High Similarity NPC169214
0.8824 High Similarity NPC473201
0.8824 High Similarity NPC302783
0.882 High Similarity NPC472803
0.879 High Similarity NPC21046
0.8782 High Similarity NPC143328
0.875 High Similarity NPC471852
0.875 High Similarity NPC239855
0.8742 High Similarity NPC246229
0.8742 High Similarity NPC191899
0.8734 High Similarity NPC469889
0.8733 High Similarity NPC113397
0.8718 High Similarity NPC109765
0.8701 High Similarity NPC267091
0.8701 High Similarity NPC78505
0.8701 High Similarity NPC75377
0.8693 High Similarity NPC237441
0.8679 High Similarity NPC144843
0.8675 High Similarity NPC225351
0.8662 High Similarity NPC37543
0.8662 High Similarity NPC199463
0.8662 High Similarity NPC202495
0.8645 High Similarity NPC131121
0.8636 High Similarity NPC31132
0.8636 High Similarity NPC243891
0.8634 High Similarity NPC263212
0.8625 High Similarity NPC45943
0.8621 High Similarity NPC159418
0.8621 High Similarity NPC283823
0.8618 High Similarity NPC474991
0.8609 High Similarity NPC260152
0.8608 High Similarity NPC45846
0.8606 High Similarity NPC475054
0.86 High Similarity NPC184935
0.8599 High Similarity NPC77807
0.8599 High Similarity NPC14561
0.8599 High Similarity NPC5379
0.8591 High Similarity NPC326065
0.8591 High Similarity NPC471853
0.8581 High Similarity NPC76032
0.8581 High Similarity NPC132723
0.8581 High Similarity NPC221249
0.8581 High Similarity NPC272566
0.8571 High Similarity NPC475111
0.8571 High Similarity NPC261322
0.8571 High Similarity NPC300983
0.8562 High Similarity NPC293454
0.8562 High Similarity NPC213122
0.8562 High Similarity NPC127046
0.8553 High Similarity NPC157133
0.8553 High Similarity NPC24627
0.8553 High Similarity NPC47623
0.8553 High Similarity NPC84786
0.8553 High Similarity NPC160777
0.8553 High Similarity NPC73416
0.8553 High Similarity NPC84571
0.8552 High Similarity NPC111888
0.8544 High Similarity NPC178976
0.8543 High Similarity NPC46161
0.8543 High Similarity NPC239608
0.8537 High Similarity NPC158226
0.8535 High Similarity NPC180901
0.8535 High Similarity NPC300757
0.8528 High Similarity NPC163130
0.8528 High Similarity NPC165979
0.8526 High Similarity NPC295646
0.8526 High Similarity NPC3744
0.8526 High Similarity NPC137125
0.8526 High Similarity NPC164912
0.8526 High Similarity NPC180388
0.8516 High Similarity NPC118033
0.8516 High Similarity NPC473680
0.8516 High Similarity NPC225854
0.8516 High Similarity NPC475454
0.8516 High Similarity NPC472279
0.8516 High Similarity NPC473579
0.8516 High Similarity NPC475311
0.8509 High Similarity NPC477689
0.8506 High Similarity NPC55327
0.8506 High Similarity NPC98809
0.8506 High Similarity NPC476394
0.85 High Similarity NPC266365
0.85 High Similarity NPC216916
0.85 High Similarity NPC311740
0.8497 Intermediate Similarity NPC39361
0.8491 Intermediate Similarity NPC87317
0.8491 Intermediate Similarity NPC470339
0.8487 Intermediate Similarity NPC213900
0.8487 Intermediate Similarity NPC105213
0.8487 Intermediate Similarity NPC207732
0.8487 Intermediate Similarity NPC126707
0.8485 Intermediate Similarity NPC316539
0.8481 Intermediate Similarity NPC474167
0.8481 Intermediate Similarity NPC470762
0.8481 Intermediate Similarity NPC471968
0.8477 Intermediate Similarity NPC11314
0.8476 Intermediate Similarity NPC109827
0.8476 Intermediate Similarity NPC124470
0.8476 Intermediate Similarity NPC180768
0.8471 Intermediate Similarity NPC43872
0.8471 Intermediate Similarity NPC197188
0.8471 Intermediate Similarity NPC107109
0.8471 Intermediate Similarity NPC291510
0.8471 Intermediate Similarity NPC238672
0.8471 Intermediate Similarity NPC116850
0.8471 Intermediate Similarity NPC273248
0.8471 Intermediate Similarity NPC144801
0.8471 Intermediate Similarity NPC305710
0.8467 Intermediate Similarity NPC470035
0.8462 Intermediate Similarity NPC472838
0.8462 Intermediate Similarity NPC475579
0.8462 Intermediate Similarity NPC70320
0.8462 Intermediate Similarity NPC118427
0.8462 Intermediate Similarity NPC118332
0.8462 Intermediate Similarity NPC48671
0.8462 Intermediate Similarity NPC144283
0.8462 Intermediate Similarity NPC473773
0.8462 Intermediate Similarity NPC306011
0.8457 Intermediate Similarity NPC26386
0.8447 Intermediate Similarity NPC42797
0.8447 Intermediate Similarity NPC473445
0.8446 Intermediate Similarity NPC326847
0.8442 Intermediate Similarity NPC77598
0.8442 Intermediate Similarity NPC472969
0.8438 Intermediate Similarity NPC53889
0.8438 Intermediate Similarity NPC161947
0.8438 Intermediate Similarity NPC297212
0.8438 Intermediate Similarity NPC141574
0.8438 Intermediate Similarity NPC472055
0.8438 Intermediate Similarity NPC155302
0.8434 Intermediate Similarity NPC469438
0.8431 Intermediate Similarity NPC470038
0.8428 Intermediate Similarity NPC219867
0.8428 Intermediate Similarity NPC268602
0.8428 Intermediate Similarity NPC304008
0.8428 Intermediate Similarity NPC302258
0.8428 Intermediate Similarity NPC180011
0.8428 Intermediate Similarity NPC187745
0.8428 Intermediate Similarity NPC35598
0.8428 Intermediate Similarity NPC222689
0.8428 Intermediate Similarity NPC161960
0.8421 Intermediate Similarity NPC209085
0.8421 Intermediate Similarity NPC473090
0.8421 Intermediate Similarity NPC224884
0.8418 Intermediate Similarity NPC16082
0.8418 Intermediate Similarity NPC130589
0.8418 Intermediate Similarity NPC38898
0.8418 Intermediate Similarity NPC134287
0.8418 Intermediate Similarity NPC82592
0.8415 Intermediate Similarity NPC99613
0.8415 Intermediate Similarity NPC49487
0.8414 Intermediate Similarity NPC285776
0.8408 Intermediate Similarity NPC180944
0.8408 Intermediate Similarity NPC312338
0.8408 Intermediate Similarity NPC161778
0.8408 Intermediate Similarity NPC149889
0.8408 Intermediate Similarity NPC205392
0.8408 Intermediate Similarity NPC105942
0.8405 Intermediate Similarity NPC43065
0.8405 Intermediate Similarity NPC29160
0.8397 Intermediate Similarity NPC140133
0.8395 Intermediate Similarity NPC291977
0.8395 Intermediate Similarity NPC173729
0.8395 Intermediate Similarity NPC134047
0.8395 Intermediate Similarity NPC272750
0.8395 Intermediate Similarity NPC18100
0.8395 Intermediate Similarity NPC220313
0.8395 Intermediate Similarity NPC236132
0.8395 Intermediate Similarity NPC223006
0.8389 Intermediate Similarity NPC112068
0.8389 Intermediate Similarity NPC110899

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC124842 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
0.8634 High Similarity NPD7473 Discontinued
0.8562 High Similarity NPD6232 Discontinued
0.8365 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8217 Intermediate Similarity NPD7458 Discontinued
0.8193 Intermediate Similarity NPD5844 Phase 1
0.817 Intermediate Similarity NPD4628 Phase 3
0.814 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD1465 Phase 2
0.807 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.8052 Intermediate Similarity NPD8166 Discontinued
0.8052 Intermediate Similarity NPD7003 Approved
0.8037 Intermediate Similarity NPD6234 Discontinued
0.8013 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD2801 Approved
0.7987 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.795 Intermediate Similarity NPD37 Approved
0.795 Intermediate Similarity NPD1934 Approved
0.7939 Intermediate Similarity NPD8127 Discontinued
0.7908 Intermediate Similarity NPD2935 Discontinued
0.7881 Intermediate Similarity NPD230 Phase 1
0.7875 Intermediate Similarity NPD3226 Approved
0.7848 Intermediate Similarity NPD2534 Approved
0.7848 Intermediate Similarity NPD2533 Approved
0.7848 Intermediate Similarity NPD2532 Approved
0.7838 Intermediate Similarity NPD9494 Approved
0.7821 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7811 Intermediate Similarity NPD7228 Approved
0.7806 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD3882 Suspended
0.7805 Intermediate Similarity NPD4967 Phase 2
0.7805 Intermediate Similarity NPD4966 Approved
0.7805 Intermediate Similarity NPD4965 Approved
0.7791 Intermediate Similarity NPD7819 Suspended
0.7778 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7758 Intermediate Similarity NPD7075 Discontinued
0.775 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD3817 Phase 2
0.7736 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7733 Intermediate Similarity NPD7685 Pre-registration
0.7706 Intermediate Similarity NPD3818 Discontinued
0.7692 Intermediate Similarity NPD6166 Phase 2
0.7692 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7673 Intermediate Similarity NPD1511 Approved
0.7665 Intermediate Similarity NPD5494 Approved
0.7658 Intermediate Similarity NPD6190 Approved
0.7628 Intermediate Similarity NPD2346 Discontinued
0.7616 Intermediate Similarity NPD7074 Phase 3
0.7613 Intermediate Similarity NPD2799 Discontinued
0.7607 Intermediate Similarity NPD6599 Discontinued
0.7607 Intermediate Similarity NPD4380 Phase 2
0.7582 Intermediate Similarity NPD3620 Phase 2
0.7582 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD1512 Approved
0.7578 Intermediate Similarity NPD6273 Approved
0.7568 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD3764 Approved
0.7564 Intermediate Similarity NPD6099 Approved
0.7564 Intermediate Similarity NPD6100 Approved
0.7561 Intermediate Similarity NPD6873 Phase 2
0.7561 Intermediate Similarity NPD6385 Approved
0.7561 Intermediate Similarity NPD6386 Approved
0.7558 Intermediate Similarity NPD7054 Approved
0.7543 Intermediate Similarity NPD8312 Approved
0.7543 Intermediate Similarity NPD8313 Approved
0.7542 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD447 Suspended
0.7517 Intermediate Similarity NPD1283 Approved
0.7516 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD7199 Phase 2
0.7514 Intermediate Similarity NPD8434 Phase 2
0.7514 Intermediate Similarity NPD7472 Approved
0.7486 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD7768 Phase 2
0.7484 Intermediate Similarity NPD4110 Phase 3
0.7484 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD3750 Approved
0.7468 Intermediate Similarity NPD4060 Phase 1
0.7455 Intermediate Similarity NPD7411 Suspended
0.7439 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD8150 Discontinued
0.7415 Intermediate Similarity NPD4626 Approved
0.7412 Intermediate Similarity NPD6959 Discontinued
0.741 Intermediate Similarity NPD6801 Discontinued
0.7394 Intermediate Similarity NPD7028 Phase 2
0.7389 Intermediate Similarity NPD1510 Phase 2
0.7389 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD7095 Approved
0.7383 Intermediate Similarity NPD1608 Approved
0.7383 Intermediate Similarity NPD9269 Phase 2
0.7383 Intermediate Similarity NPD3972 Approved
0.7372 Intermediate Similarity NPD6651 Approved
0.7372 Intermediate Similarity NPD1607 Approved
0.7355 Intermediate Similarity NPD1240 Approved
0.7355 Intermediate Similarity NPD943 Approved
0.7346 Intermediate Similarity NPD6799 Approved
0.7345 Intermediate Similarity NPD3534 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD5404 Approved
0.7342 Intermediate Similarity NPD5405 Approved
0.7342 Intermediate Similarity NPD5406 Approved
0.7342 Intermediate Similarity NPD5408 Approved
0.7338 Intermediate Similarity NPD2313 Discontinued
0.733 Intermediate Similarity NPD7251 Discontinued
0.733 Intermediate Similarity NPD7240 Approved
0.7321 Intermediate Similarity NPD5353 Approved
0.7315 Intermediate Similarity NPD1281 Approved
0.7312 Intermediate Similarity NPD2800 Approved
0.7312 Intermediate Similarity NPD6674 Discontinued
0.7308 Intermediate Similarity NPD6355 Discontinued
0.7303 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD7177 Discontinued
0.729 Intermediate Similarity NPD8032 Phase 2
0.7288 Intermediate Similarity NPD7808 Phase 3
0.7283 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD9545 Approved
0.7273 Intermediate Similarity NPD3027 Phase 3
0.7273 Intermediate Similarity NPD6797 Phase 2
0.7267 Intermediate Similarity NPD7229 Phase 3
0.7267 Intermediate Similarity NPD5711 Approved
0.7267 Intermediate Similarity NPD5710 Approved
0.7244 Intermediate Similarity NPD2979 Phase 3
0.7237 Intermediate Similarity NPD1470 Approved
0.7235 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD3749 Approved
0.7232 Intermediate Similarity NPD6559 Discontinued
0.7226 Intermediate Similarity NPD6798 Discontinued
0.7226 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD5242 Approved
0.7193 Intermediate Similarity NPD919 Approved
0.719 Intermediate Similarity NPD2798 Approved
0.7188 Intermediate Similarity NPD7266 Discontinued
0.7188 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD17 Approved
0.7179 Intermediate Similarity NPD6663 Approved
0.717 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD3748 Approved
0.7161 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD5760 Phase 2
0.716 Intermediate Similarity NPD8455 Phase 2
0.716 Intermediate Similarity NPD5761 Phase 2
0.7159 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7435 Discontinued
0.7143 Intermediate Similarity NPD1549 Phase 2
0.7143 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5736 Approved
0.7135 Intermediate Similarity NPD7038 Approved
0.7135 Intermediate Similarity NPD7039 Approved
0.7135 Intermediate Similarity NPD8151 Discontinued
0.7134 Intermediate Similarity NPD7390 Discontinued
0.7125 Intermediate Similarity NPD2438 Suspended
0.7124 Intermediate Similarity NPD2797 Approved
0.7118 Intermediate Similarity NPD5402 Approved
0.7115 Intermediate Similarity NPD3268 Approved
0.7114 Intermediate Similarity NPD9268 Approved
0.7114 Intermediate Similarity NPD5691 Approved
0.7114 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD5536 Phase 2
0.7089 Intermediate Similarity NPD1933 Approved
0.7086 Intermediate Similarity NPD1201 Approved
0.7081 Intermediate Similarity NPD5762 Approved
0.7081 Intermediate Similarity NPD5763 Approved
0.7081 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD2344 Approved
0.7081 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD3019 Approved
0.7067 Intermediate Similarity NPD1778 Approved
0.7066 Intermediate Similarity NPD1653 Approved
0.7063 Intermediate Similarity NPD4308 Phase 3
0.7055 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD5283 Phase 1
0.7053 Intermediate Similarity NPD7497 Discontinued
0.7034 Intermediate Similarity NPD228 Approved
0.7029 Intermediate Similarity NPD3926 Phase 2
0.7025 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD1613 Approved
0.7025 Intermediate Similarity NPD4140 Approved
0.7024 Intermediate Similarity NPD3455 Phase 2
0.7021 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD1551 Phase 2
0.7019 Intermediate Similarity NPD2796 Approved
0.7018 Intermediate Similarity NPD5977 Approved
0.7018 Intermediate Similarity NPD5978 Approved
0.7011 Intermediate Similarity NPD2490 Approved
0.7011 Intermediate Similarity NPD2488 Approved
0.7011 Intermediate Similarity NPD1247 Approved
0.7 Intermediate Similarity NPD1651 Approved
0.7 Intermediate Similarity NPD7097 Phase 1
0.6993 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6984 Remote Similarity NPD6777 Approved
0.6984 Remote Similarity NPD6781 Approved
0.6984 Remote Similarity NPD6779 Approved
0.6984 Remote Similarity NPD6776 Approved
0.6984 Remote Similarity NPD6782 Approved

Structure

External Identifiers

PubChem CID   9977451
ChEMBL   CHEMBL464722
ZINC  

Physicochemical Properties

Molecular Weight:  386.25
ALogP:  1.3621
MLogP:  3.66
XLogP:  6.999
# Rotatable Bonds:  11
Polar Surface Area:  55.76
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  28

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs