Natural Product: NPC97491

Natural Product ID:  NPC97491
Common Name:   9-Isoobtusol
IUPAC Name:   (3S,4R,6R,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
Synonyms:   9-Isoobtusol
Molecular Formula:   C15H23Br2ClO
Standard InCHIKey:  JPQFUHCOKXIWBB-ZCRGAIPPSA-N
Standard InCHI:  InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1
Canonical SMILES:  O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br
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
NPO7761 Laurencia majuscula Species Rhodomelaceae Eukaryota TCMID*
NPO18938 Ladeania juncea Species Fabaceae Eukaryota UNPD*
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]
NPO666 Cymbidium aloifolium Species Orchidaceae Eukaryota UNPD*
NPO8821 Delphinium dictyocarpum Species Ranunculaceae Eukaryota UNPD*
NPO13493 Mauremys reevesii Species Geoemydidae Eukaryota UNPD*
NPO10341 Pseudogymnoascus pannorum Species Pseudeurotiaceae Eukaryota UNPD*
NPO15600 Trifolium pannonicum Species Fabaceae Eukaryota UNPD*
NPO1221 Juniperus serawschanica Species Cupressaceae Eukaryota UNPD*
NPO1054 Peucedanum graveolens Species Apiaceae Eukaryota UNPD*
NPO5527 Ligularia atroviolacea Species Asteraceae Eukaryota UNPD*
NPO11971 Laurencia microcladia Species Rhodomelaceae Eukaryota UNPD*
NPO2329 Scutellaria glabra Species Lamiaceae Eukaryota UNPD*
NPO2491 Laurencia obtusa Species Rhodomelaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 10 ug/ml 10924166

  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 NPC97491 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 NPC273356
0.9231 High Similarity NPC83436
0.8519 High Similarity NPC31330
0.8488 Intermediate Similarity NPC76909
0.7927 Intermediate Similarity NPC30575
0.7805 Intermediate Similarity NPC474946
0.7805 Intermediate Similarity NPC35397
0.7529 Intermediate Similarity NPC274750
0.7529 Intermediate Similarity NPC215307
0.7403 Intermediate Similarity NPC110214
0.7273 Intermediate Similarity NPC311891
0.7241 Intermediate Similarity NPC476603
0.7222 Intermediate Similarity NPC282598
0.7191 Intermediate Similarity NPC215175
0.7159 Intermediate Similarity NPC113024
0.7143 Intermediate Similarity NPC313115
0.6915 Remote Similarity NPC188896
0.6829 Remote Similarity NPC473929
0.679 Remote Similarity NPC144650
0.679 Remote Similarity NPC68656
0.6782 Remote Similarity NPC150938
0.6744 Remote Similarity NPC476609
0.6707 Remote Similarity NPC172613
0.6707 Remote Similarity NPC208198
0.6707 Remote Similarity NPC11555
0.6707 Remote Similarity NPC2728
0.6707 Remote Similarity NPC60837
0.6707 Remote Similarity NPC282619
0.6702 Remote Similarity NPC153699
0.6702 Remote Similarity NPC76164
0.6667 Remote Similarity NPC239453
0.6667 Remote Similarity NPC257510
0.6667 Remote Similarity NPC299714
0.6667 Remote Similarity NPC276616
0.6667 Remote Similarity NPC224552
0.6632 Remote Similarity NPC109900
0.6628 Remote Similarity NPC475077
0.6627 Remote Similarity NPC475897
0.6593 Remote Similarity NPC15714
0.6591 Remote Similarity NPC476605
0.6585 Remote Similarity NPC101128
0.6562 Remote Similarity NPC131453
0.6548 Remote Similarity NPC269077
0.6548 Remote Similarity NPC139207
0.6548 Remote Similarity NPC185874
0.6548 Remote Similarity NPC253303
0.6517 Remote Similarity NPC61080
0.6484 Remote Similarity NPC129501
0.6477 Remote Similarity NPC237510
0.6477 Remote Similarity NPC475793
0.6471 Remote Similarity NPC244790
0.6471 Remote Similarity NPC245795
0.6458 Remote Similarity NPC174273
0.6395 Remote Similarity NPC476604
0.6364 Remote Similarity NPC95165
0.6364 Remote Similarity NPC83368
0.6341 Remote Similarity NPC469573
0.6333 Remote Similarity NPC476607
0.6333 Remote Similarity NPC476606
0.6322 Remote Similarity NPC45296
0.6322 Remote Similarity NPC92801
0.631 Remote Similarity NPC258595
0.6279 Remote Similarity NPC96484
0.6279 Remote Similarity NPC208999
0.6275 Remote Similarity NPC475934
0.6275 Remote Similarity NPC156912
0.625 Remote Similarity NPC111234
0.625 Remote Similarity NPC167706
0.625 Remote Similarity NPC301226
0.6214 Remote Similarity NPC34732
0.6214 Remote Similarity NPC92231
0.6207 Remote Similarity NPC9942
0.6203 Remote Similarity NPC67508
0.6203 Remote Similarity NPC84824
0.618 Remote Similarity NPC195489
0.618 Remote Similarity NPC211009
0.618 Remote Similarity NPC471799
0.618 Remote Similarity NPC182717
0.6173 Remote Similarity NPC474769
0.6173 Remote Similarity NPC189290
0.6136 Remote Similarity NPC283316
0.6136 Remote Similarity NPC145498
0.6125 Remote Similarity NPC264779
0.6111 Remote Similarity NPC196358
0.6111 Remote Similarity NPC471797
0.6111 Remote Similarity NPC308440
0.6111 Remote Similarity NPC100334
0.6111 Remote Similarity NPC145552
0.6111 Remote Similarity NPC477138
0.6111 Remote Similarity NPC25511
0.6111 Remote Similarity NPC5046
0.6111 Remote Similarity NPC472503
0.6111 Remote Similarity NPC62657
0.6111 Remote Similarity NPC192638
0.6111 Remote Similarity NPC254509
0.6111 Remote Similarity NPC243342
0.6111 Remote Similarity NPC49168
0.6087 Remote Similarity NPC471798
0.6067 Remote Similarity NPC242001
0.6067 Remote Similarity NPC164022
0.6058 Remote Similarity NPC125771
0.6058 Remote Similarity NPC218902
0.6044 Remote Similarity NPC144075
0.6044 Remote Similarity NPC22105
0.6044 Remote Similarity NPC200243
0.6044 Remote Similarity NPC471723
0.6044 Remote Similarity NPC178383
0.6044 Remote Similarity NPC231256
0.6044 Remote Similarity NPC230704
0.6044 Remote Similarity NPC212879
0.6044 Remote Similarity NPC285893
0.6044 Remote Similarity NPC230301
0.6044 Remote Similarity NPC3403
0.6044 Remote Similarity NPC240235
0.6044 Remote Similarity NPC66566
0.6044 Remote Similarity NPC291503
0.6044 Remote Similarity NPC70982
0.6044 Remote Similarity NPC185536
0.6044 Remote Similarity NPC136188
0.6044 Remote Similarity NPC304309
0.6044 Remote Similarity NPC257347
0.6044 Remote Similarity NPC28657
0.6044 Remote Similarity NPC162742
0.6044 Remote Similarity NPC134847
0.6044 Remote Similarity NPC141071
0.6044 Remote Similarity NPC104387
0.6044 Remote Similarity NPC477923
0.6044 Remote Similarity NPC288035
0.6023 Remote Similarity NPC210323
0.6022 Remote Similarity NPC22955
0.6022 Remote Similarity NPC470396
0.6022 Remote Similarity NPC99168
0.6022 Remote Similarity NPC474989
0.6 Remote Similarity NPC68443
0.6 Remote Similarity NPC225415
0.6 Remote Similarity NPC219940
0.5978 Remote Similarity NPC321381
0.5978 Remote Similarity NPC113733
0.5978 Remote Similarity NPC120098
0.5978 Remote Similarity NPC14112
0.5978 Remote Similarity NPC265588
0.5978 Remote Similarity NPC321016
0.5978 Remote Similarity NPC189883
0.5978 Remote Similarity NPC129165
0.5978 Remote Similarity NPC237460
0.5978 Remote Similarity NPC91573
0.5978 Remote Similarity NPC240604
0.5978 Remote Similarity NPC30590
0.5978 Remote Similarity NPC63958
0.5978 Remote Similarity NPC278091
0.5978 Remote Similarity NPC477925
0.5978 Remote Similarity NPC38141
0.5978 Remote Similarity NPC290598
0.5978 Remote Similarity NPC122418
0.5978 Remote Similarity NPC96319
0.5978 Remote Similarity NPC265328
0.5978 Remote Similarity NPC107059
0.5978 Remote Similarity NPC106364
0.5978 Remote Similarity NPC274079
0.5978 Remote Similarity NPC86305
0.5978 Remote Similarity NPC93662
0.5978 Remote Similarity NPC134330
0.5978 Remote Similarity NPC300324
0.5978 Remote Similarity NPC27765
0.5978 Remote Similarity NPC78067
0.5957 Remote Similarity NPC53744
0.5957 Remote Similarity NPC291379
0.5957 Remote Similarity NPC329871
0.5957 Remote Similarity NPC476610
0.5957 Remote Similarity NPC472463
0.5943 Remote Similarity NPC269713
0.5934 Remote Similarity NPC476736
0.5934 Remote Similarity NPC306727
0.5934 Remote Similarity NPC476366
0.5934 Remote Similarity NPC91858
0.5934 Remote Similarity NPC469533
0.5934 Remote Similarity NPC469593
0.5934 Remote Similarity NPC201048
0.5934 Remote Similarity NPC469534
0.593 Remote Similarity NPC64123
0.593 Remote Similarity NPC300442
0.593 Remote Similarity NPC27243
0.593 Remote Similarity NPC476737
0.5914 Remote Similarity NPC477924
0.5914 Remote Similarity NPC470758
0.5914 Remote Similarity NPC91594
0.5914 Remote Similarity NPC101475
0.5914 Remote Similarity NPC157996
0.5914 Remote Similarity NPC472805
0.5914 Remote Similarity NPC318495
0.5914 Remote Similarity NPC119355
0.5914 Remote Similarity NPC212241
0.5914 Remote Similarity NPC34177
0.5914 Remote Similarity NPC248830
0.5914 Remote Similarity NPC34019
0.5914 Remote Similarity NPC198968
0.5914 Remote Similarity NPC155986
0.5914 Remote Similarity NPC331618
0.5914 Remote Similarity NPC40394
0.5914 Remote Similarity NPC257191

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97491 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
0.6044 Remote Similarity NPD6942 Approved
0.6044 Remote Similarity NPD7339 Approved
0.5978 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5789 Remote Similarity NPD7645 Phase 2
0.5761 Remote Similarity NPD6926 Approved
0.5761 Remote Similarity NPD6924 Approved
0.5729 Remote Similarity NPD7525 Registered
0.5714 Remote Similarity NPD7151 Approved
0.5714 Remote Similarity NPD7150 Approved
0.5714 Remote Similarity NPD7152 Approved
0.5667 Remote Similarity NPD6923 Approved
0.5667 Remote Similarity NPD6922 Approved
0.5638 Remote Similarity NPD6933 Approved
0.5612 Remote Similarity NPD3667 Approved
0.5604 Remote Similarity NPD7143 Approved
0.5604 Remote Similarity NPD7144 Approved

Structure

External Identifiers

PubChem CID   14108771
ChEMBL   CHEMBL522562
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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