Natural Product: NPC83436

Natural Product ID:  NPC83436
Common Name:   Cartilagineol
IUPAC Name:   (3R,4S,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
Synonyms:   Cartilagineol
Molecular Formula:   C15H23Br2ClO
Standard InCHIKey:  KKDUTGUFMQDATD-MIBAYGRRSA-N
Standard InCHI:  InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15+/m1/s1
Canonical SMILES:  O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Br)(C)Cl
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
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 1 ug/ml 26190461
NPT81 Cell Line A549 Homo sapiens IC50 = 1 ug/ml 25678015
NPT139 Cell Line HT-29 Homo sapiens IC50 = 0.25 ug/ml 25913864
NPT168 Cell Line P388 Mus musculus IC50 = 5 ug/ml 19654408

  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 NPC83436 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
0.9231 High Similarity NPC273356
0.9231 High Similarity NPC97491
0.8961 High Similarity NPC31330
0.8571 High Similarity NPC30575
0.8205 Intermediate Similarity NPC474946
0.8205 Intermediate Similarity NPC35397
0.7901 Intermediate Similarity NPC274750
0.7901 Intermediate Similarity NPC215307
0.7816 Intermediate Similarity NPC76909
0.7619 Intermediate Similarity NPC311891
0.759 Intermediate Similarity NPC476603
0.7558 Intermediate Similarity NPC282598
0.75 Intermediate Similarity NPC113024
0.7273 Intermediate Similarity NPC313115
0.7179 Intermediate Similarity NPC473929
0.7143 Intermediate Similarity NPC68656
0.7143 Intermediate Similarity NPC144650
0.7073 Intermediate Similarity NPC476609
0.7051 Intermediate Similarity NPC60837
0.7051 Intermediate Similarity NPC208198
0.7051 Intermediate Similarity NPC282619
0.7051 Intermediate Similarity NPC11555
0.7051 Intermediate Similarity NPC2728
0.7051 Intermediate Similarity NPC172613
0.7033 Intermediate Similarity NPC188896
0.7 Intermediate Similarity NPC276616
0.6962 Remote Similarity NPC475897
0.6923 Remote Similarity NPC101128
0.6923 Remote Similarity NPC109900
0.6905 Remote Similarity NPC476605
0.6897 Remote Similarity NPC15714
0.6875 Remote Similarity NPC253303
0.6875 Remote Similarity NPC185874
0.6875 Remote Similarity NPC139207
0.6875 Remote Similarity NPC269077
0.6867 Remote Similarity NPC83368
0.679 Remote Similarity NPC245795
0.679 Remote Similarity NPC244790
0.6774 Remote Similarity NPC239453
0.6774 Remote Similarity NPC224552
0.6771 Remote Similarity NPC299714
0.6771 Remote Similarity NPC257510
0.6747 Remote Similarity NPC475077
0.6707 Remote Similarity NPC476604
0.6667 Remote Similarity NPC95165
0.6667 Remote Similarity NPC110214
0.6667 Remote Similarity NPC131453
0.6628 Remote Similarity NPC476606
0.6628 Remote Similarity NPC61080
0.6628 Remote Similarity NPC476607
0.6627 Remote Similarity NPC92801
0.6627 Remote Similarity NPC45296
0.6625 Remote Similarity NPC258595
0.6591 Remote Similarity NPC129501
0.6588 Remote Similarity NPC237510
0.6588 Remote Similarity NPC475793
0.6585 Remote Similarity NPC96484
0.6585 Remote Similarity NPC208999
0.6559 Remote Similarity NPC174273
0.6556 Remote Similarity NPC215175
0.6548 Remote Similarity NPC301226
0.6548 Remote Similarity NPC167706
0.6548 Remote Similarity NPC111234
0.6533 Remote Similarity NPC84824
0.6533 Remote Similarity NPC67508
0.6531 Remote Similarity NPC475934
0.6506 Remote Similarity NPC9942
0.6494 Remote Similarity NPC474769
0.6494 Remote Similarity NPC189290
0.6471 Remote Similarity NPC471799
0.6471 Remote Similarity NPC182717
0.6471 Remote Similarity NPC211009
0.6471 Remote Similarity NPC195489
0.6452 Remote Similarity NPC153699
0.6452 Remote Similarity NPC76164
0.6447 Remote Similarity NPC264779
0.6429 Remote Similarity NPC283316
0.6429 Remote Similarity NPC145498
0.641 Remote Similarity NPC469572
0.641 Remote Similarity NPC469582
0.641 Remote Similarity NPC308569
0.6395 Remote Similarity NPC308440
0.6395 Remote Similarity NPC477138
0.6395 Remote Similarity NPC472503
0.6395 Remote Similarity NPC243342
0.6395 Remote Similarity NPC145552
0.6395 Remote Similarity NPC62657
0.6395 Remote Similarity NPC196358
0.6395 Remote Similarity NPC471797
0.6395 Remote Similarity NPC254509
0.6395 Remote Similarity NPC25511
0.6395 Remote Similarity NPC49168
0.6395 Remote Similarity NPC5046
0.6395 Remote Similarity NPC100334
0.6395 Remote Similarity NPC192638
0.6386 Remote Similarity NPC475786
0.6364 Remote Similarity NPC471798
0.6364 Remote Similarity NPC156912
0.6353 Remote Similarity NPC242001
0.6353 Remote Similarity NPC164022
0.6322 Remote Similarity NPC178383
0.6322 Remote Similarity NPC66566
0.6322 Remote Similarity NPC471723
0.6322 Remote Similarity NPC304309
0.6322 Remote Similarity NPC288035
0.6322 Remote Similarity NPC141071
0.6322 Remote Similarity NPC136188
0.6322 Remote Similarity NPC22105
0.6322 Remote Similarity NPC230704
0.6322 Remote Similarity NPC291503
0.6322 Remote Similarity NPC3403
0.6322 Remote Similarity NPC230301
0.6322 Remote Similarity NPC104387
0.6322 Remote Similarity NPC231256
0.6322 Remote Similarity NPC212879
0.6322 Remote Similarity NPC134847
0.6322 Remote Similarity NPC285893
0.6322 Remote Similarity NPC240235
0.6322 Remote Similarity NPC28657
0.6322 Remote Similarity NPC257347
0.6322 Remote Similarity NPC185536
0.6322 Remote Similarity NPC70982
0.6322 Remote Similarity NPC477923
0.6322 Remote Similarity NPC200243
0.6322 Remote Similarity NPC162742
0.6322 Remote Similarity NPC144075
0.631 Remote Similarity NPC210323
0.63 Remote Similarity NPC92231
0.63 Remote Similarity NPC34732
0.6296 Remote Similarity NPC225415
0.6296 Remote Similarity NPC219940
0.6292 Remote Similarity NPC99168
0.6292 Remote Similarity NPC470396
0.6292 Remote Similarity NPC474989
0.6292 Remote Similarity NPC22955
0.6279 Remote Similarity NPC68443
0.625 Remote Similarity NPC30590
0.625 Remote Similarity NPC274079
0.625 Remote Similarity NPC129165
0.625 Remote Similarity NPC96319
0.625 Remote Similarity NPC38141
0.625 Remote Similarity NPC122418
0.625 Remote Similarity NPC86305
0.625 Remote Similarity NPC14112
0.625 Remote Similarity NPC91573
0.625 Remote Similarity NPC265328
0.625 Remote Similarity NPC290598
0.625 Remote Similarity NPC63958
0.625 Remote Similarity NPC107059
0.625 Remote Similarity NPC189883
0.625 Remote Similarity NPC134330
0.625 Remote Similarity NPC300324
0.625 Remote Similarity NPC120098
0.625 Remote Similarity NPC93662
0.625 Remote Similarity NPC321381
0.625 Remote Similarity NPC278091
0.625 Remote Similarity NPC237460
0.625 Remote Similarity NPC113733
0.625 Remote Similarity NPC240604
0.625 Remote Similarity NPC265588
0.625 Remote Similarity NPC78067
0.625 Remote Similarity NPC477925
0.625 Remote Similarity NPC321016
0.625 Remote Similarity NPC106364
0.625 Remote Similarity NPC27765
0.6237 Remote Similarity NPC469556
0.6222 Remote Similarity NPC291379
0.6222 Remote Similarity NPC53744
0.6222 Remote Similarity NPC472463
0.622 Remote Similarity NPC476737
0.622 Remote Similarity NPC27243
0.622 Remote Similarity NPC300442
0.622 Remote Similarity NPC64123
0.6207 Remote Similarity NPC91858
0.6207 Remote Similarity NPC306727
0.6207 Remote Similarity NPC201048
0.6207 Remote Similarity NPC476366
0.6207 Remote Similarity NPC469533
0.6207 Remote Similarity NPC469534
0.6207 Remote Similarity NPC469593
0.6207 Remote Similarity NPC476736
0.619 Remote Similarity NPC2648
0.619 Remote Similarity NPC266578
0.618 Remote Similarity NPC260301
0.618 Remote Similarity NPC90979
0.618 Remote Similarity NPC470711
0.618 Remote Similarity NPC307336
0.618 Remote Similarity NPC101475
0.618 Remote Similarity NPC472805
0.618 Remote Similarity NPC248830
0.618 Remote Similarity NPC34177
0.618 Remote Similarity NPC138502
0.618 Remote Similarity NPC477924
0.618 Remote Similarity NPC34019
0.618 Remote Similarity NPC318495
0.618 Remote Similarity NPC331618
0.618 Remote Similarity NPC202540
0.618 Remote Similarity NPC257191
0.618 Remote Similarity NPC119355
0.618 Remote Similarity NPC198968

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC83436 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
0.6322 Remote Similarity NPD7339 Approved
0.6322 Remote Similarity NPD6942 Approved
0.625 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6044 Remote Similarity NPD7645 Phase 2
0.6023 Remote Similarity NPD6926 Approved
0.6023 Remote Similarity NPD6924 Approved
0.5978 Remote Similarity NPD7525 Registered
0.5977 Remote Similarity NPD7150 Approved
0.5977 Remote Similarity NPD7152 Approved
0.5977 Remote Similarity NPD7151 Approved
0.593 Remote Similarity NPD6922 Approved
0.593 Remote Similarity NPD6923 Approved
0.5889 Remote Similarity NPD6933 Approved
0.5862 Remote Similarity NPD7143 Approved
0.5862 Remote Similarity NPD7144 Approved
0.5851 Remote Similarity NPD3667 Approved
0.5806 Remote Similarity NPD7509 Discontinued
0.5761 Remote Similarity NPD3671 Phase 1
0.5729 Remote Similarity NPD4786 Approved
0.5699 Remote Similarity NPD6929 Approved
0.567 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5638 Remote Similarity NPD6930 Phase 2
0.5638 Remote Similarity NPD4748 Discontinued
0.5638 Remote Similarity NPD6931 Approved
0.5612 Remote Similarity NPD3618 Phase 1
0.5604 Remote Similarity NPD8264 Approved

Structure

External Identifiers

PubChem CID   44583711
ChEMBL   CHEMBL449617
ZINC  

Physicochemical Properties

Molecular Weight:  411.98
ALogP:  3.5641
MLogP:  2.67
XLogP:  4.543
# Rotatable Bonds:  7
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  19

Download Data

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Structure MOL file  
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Similar NPs/Drugs