Natural Product: NPC113024

Natural Product ID:  NPC113024
Common Name:   Isorigidol
IUPAC Name:   (3S,4S,6S,9R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol
Synonyms:   Isorigidol
Molecular Formula:   C15H23BrO2
Standard InCHIKey:  RLCBOPJHZRVMGC-MYZSUADSSA-N
Standard InCHI:  InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1
Canonical SMILES:  O[C@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@@](C=C2)(C)O
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
NPO19629 Laurencia scoparia Species Rhodomelaceae Eukaryota PMID[11754610]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3503 Organism Nippostrongylus brasiliensis Nippostrongylus brasiliensis Activity < 100 nM 19734910

  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 NPC113024 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
0.9867 High Similarity NPC311891
0.9067 High Similarity NPC474946
0.9067 High Similarity NPC35397
0.8961 High Similarity NPC215307
0.8961 High Similarity NPC274750
0.8375 Intermediate Similarity NPC31330
0.8353 Intermediate Similarity NPC188896
0.8312 Intermediate Similarity NPC476609
0.8235 Intermediate Similarity NPC109900
0.814 Intermediate Similarity NPC131453
0.8101 Intermediate Similarity NPC476605
0.8026 Intermediate Similarity NPC96484
0.8 Intermediate Similarity NPC265588
0.7848 Intermediate Similarity NPC265485
0.7848 Intermediate Similarity NPC220939
0.7831 Intermediate Similarity NPC15714
0.7816 Intermediate Similarity NPC174273
0.7802 Intermediate Similarity NPC257510
0.7802 Intermediate Similarity NPC299714
0.7792 Intermediate Similarity NPC471238
0.7778 Intermediate Similarity NPC476607
0.7778 Intermediate Similarity NPC61080
0.7778 Intermediate Similarity NPC253190
0.7778 Intermediate Similarity NPC476606
0.7722 Intermediate Similarity NPC23954
0.7722 Intermediate Similarity NPC477792
0.7722 Intermediate Similarity NPC471272
0.7717 Intermediate Similarity NPC156912
0.7711 Intermediate Similarity NPC476603
0.7711 Intermediate Similarity NPC476610
0.7692 Intermediate Similarity NPC476604
0.7683 Intermediate Similarity NPC91594
0.764 Intermediate Similarity NPC239453
0.764 Intermediate Similarity NPC224552
0.7619 Intermediate Similarity NPC96362
0.76 Intermediate Similarity NPC83200
0.7595 Intermediate Similarity NPC34834
0.7595 Intermediate Similarity NPC92801
0.759 Intermediate Similarity NPC83351
0.759 Intermediate Similarity NPC476314
0.759 Intermediate Similarity NPC167891
0.7532 Intermediate Similarity NPC267027
0.7532 Intermediate Similarity NPC202017
0.7531 Intermediate Similarity NPC476366
0.7531 Intermediate Similarity NPC477138
0.7531 Intermediate Similarity NPC306727
0.7531 Intermediate Similarity NPC243342
0.7531 Intermediate Similarity NPC201048
0.7529 Intermediate Similarity NPC264245
0.7529 Intermediate Similarity NPC476646
0.7529 Intermediate Similarity NPC249423
0.75 Intermediate Similarity NPC83436
0.75 Intermediate Similarity NPC164022
0.75 Intermediate Similarity NPC242001
0.75 Intermediate Similarity NPC471268
0.75 Intermediate Similarity NPC475077
0.75 Intermediate Similarity NPC471271
0.7471 Intermediate Similarity NPC238485
0.747 Intermediate Similarity NPC470711
0.747 Intermediate Similarity NPC470758
0.7468 Intermediate Similarity NPC474248
0.7468 Intermediate Similarity NPC9942
0.7468 Intermediate Similarity NPC473893
0.7468 Intermediate Similarity NPC471560
0.7447 Intermediate Similarity NPC34732
0.7447 Intermediate Similarity NPC92231
0.7442 Intermediate Similarity NPC49964
0.7442 Intermediate Similarity NPC87489
0.7439 Intermediate Similarity NPC69383
0.7439 Intermediate Similarity NPC313179
0.7439 Intermediate Similarity NPC171148
0.7439 Intermediate Similarity NPC291503
0.7412 Intermediate Similarity NPC164840
0.7412 Intermediate Similarity NPC209944
0.7412 Intermediate Similarity NPC234193
0.7412 Intermediate Similarity NPC241290
0.7407 Intermediate Similarity NPC471799
0.7403 Intermediate Similarity NPC287339
0.7375 Intermediate Similarity NPC145498
0.7368 Intermediate Similarity NPC81615
0.7349 Intermediate Similarity NPC470749
0.7342 Intermediate Similarity NPC276616
0.7342 Intermediate Similarity NPC208999
0.7326 Intermediate Similarity NPC47761
0.7317 Intermediate Similarity NPC471797
0.7317 Intermediate Similarity NPC91858
0.7303 Intermediate Similarity NPC261266
0.7294 Intermediate Similarity NPC47982
0.7294 Intermediate Similarity NPC209430
0.7294 Intermediate Similarity NPC84694
0.7294 Intermediate Similarity NPC129501
0.7294 Intermediate Similarity NPC81306
0.7294 Intermediate Similarity NPC109546
0.7294 Intermediate Similarity NPC143182
0.7294 Intermediate Similarity NPC28862
0.7294 Intermediate Similarity NPC30986
0.7284 Intermediate Similarity NPC242992
0.7284 Intermediate Similarity NPC167706
0.7273 Intermediate Similarity NPC96793
0.7273 Intermediate Similarity NPC231310
0.7273 Intermediate Similarity NPC282598
0.7273 Intermediate Similarity NPC205845
0.7273 Intermediate Similarity NPC323424
0.7262 Intermediate Similarity NPC471798
0.7262 Intermediate Similarity NPC203403
0.7241 Intermediate Similarity NPC296701
0.7241 Intermediate Similarity NPC50964
0.7241 Intermediate Similarity NPC218616
0.7241 Intermediate Similarity NPC471408
0.7229 Intermediate Similarity NPC32832
0.7229 Intermediate Similarity NPC477923
0.7229 Intermediate Similarity NPC66566
0.7215 Intermediate Similarity NPC69649
0.7215 Intermediate Similarity NPC82337
0.7215 Intermediate Similarity NPC171225
0.7215 Intermediate Similarity NPC114651
0.7215 Intermediate Similarity NPC68703
0.7209 Intermediate Similarity NPC295131
0.7209 Intermediate Similarity NPC236707
0.7195 Intermediate Similarity NPC68443
0.7195 Intermediate Similarity NPC130665
0.7195 Intermediate Similarity NPC182717
0.7191 Intermediate Similarity NPC274448
0.7176 Intermediate Similarity NPC474216
0.7176 Intermediate Similarity NPC11908
0.7159 Intermediate Similarity NPC475789
0.7159 Intermediate Similarity NPC474634
0.7159 Intermediate Similarity NPC97491
0.7159 Intermediate Similarity NPC470384
0.7159 Intermediate Similarity NPC273356
0.7159 Intermediate Similarity NPC317458
0.7143 Intermediate Similarity NPC477925
0.7143 Intermediate Similarity NPC274079
0.7143 Intermediate Similarity NPC174956
0.7126 Intermediate Similarity NPC209620
0.7126 Intermediate Similarity NPC23852
0.7126 Intermediate Similarity NPC471270
0.7126 Intermediate Similarity NPC159148
0.7125 Intermediate Similarity NPC245795
0.7111 Intermediate Similarity NPC6391
0.7111 Intermediate Similarity NPC281316
0.7111 Intermediate Similarity NPC255143
0.7108 Intermediate Similarity NPC469534
0.7108 Intermediate Similarity NPC469533
0.7108 Intermediate Similarity NPC469593
0.7105 Intermediate Similarity NPC66020
0.7105 Intermediate Similarity NPC240506
0.7093 Intermediate Similarity NPC308038
0.7093 Intermediate Similarity NPC291379
0.7089 Intermediate Similarity NPC279434
0.7089 Intermediate Similarity NPC476406
0.7089 Intermediate Similarity NPC326310
0.7079 Intermediate Similarity NPC470077
0.7079 Intermediate Similarity NPC474047
0.7073 Intermediate Similarity NPC469343
0.7073 Intermediate Similarity NPC110799
0.7065 Intermediate Similarity NPC115607
0.7059 Intermediate Similarity NPC155986
0.7059 Intermediate Similarity NPC85105
0.7059 Intermediate Similarity NPC476608
0.7059 Intermediate Similarity NPC477924
0.7059 Intermediate Similarity NPC149550
0.7059 Intermediate Similarity NPC318495
0.7059 Intermediate Similarity NPC74995
0.7059 Intermediate Similarity NPC283619
0.7059 Intermediate Similarity NPC198968
0.7051 Intermediate Similarity NPC225415
0.7051 Intermediate Similarity NPC290367
0.7051 Intermediate Similarity NPC144650
0.7051 Intermediate Similarity NPC300593
0.7051 Intermediate Similarity NPC68656
0.7045 Intermediate Similarity NPC101462
0.7045 Intermediate Similarity NPC189972
0.7045 Intermediate Similarity NPC202389
0.7045 Intermediate Similarity NPC93590
0.7045 Intermediate Similarity NPC155521
0.7045 Intermediate Similarity NPC259858
0.7033 Intermediate Similarity NPC149224
0.7024 Intermediate Similarity NPC133580
0.7013 Intermediate Similarity NPC475251
0.7011 Intermediate Similarity NPC104120
0.7011 Intermediate Similarity NPC148685
0.7011 Intermediate Similarity NPC281880
0.7011 Intermediate Similarity NPC206062
0.7011 Intermediate Similarity NPC287749
0.7011 Intermediate Similarity NPC471266
0.7011 Intermediate Similarity NPC95124
0.7011 Intermediate Similarity NPC157895
0.7011 Intermediate Similarity NPC471514
0.7 Intermediate Similarity NPC157257
0.7 Intermediate Similarity NPC470360
0.7 Intermediate Similarity NPC109528
0.7 Intermediate Similarity NPC313115
0.7 Intermediate Similarity NPC96962
0.7 Intermediate Similarity NPC318390
0.7 Intermediate Similarity NPC45782
0.6989 Remote Similarity NPC80561
0.6989 Remote Similarity NPC204188
0.6989 Remote Similarity NPC291484
0.6989 Remote Similarity NPC295668

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113024 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
0.7439 Intermediate Similarity NPD8264 Approved
0.6977 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6941 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6905 Remote Similarity NPD6924 Approved
0.6905 Remote Similarity NPD6926 Approved
0.6848 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6824 Remote Similarity NPD6942 Approved
0.6824 Remote Similarity NPD7339 Approved
0.6818 Remote Similarity NPD6930 Phase 2
0.6818 Remote Similarity NPD7514 Phase 3
0.6818 Remote Similarity NPD7332 Phase 2
0.6818 Remote Similarity NPD6931 Approved
0.6795 Remote Similarity NPD368 Approved
0.6744 Remote Similarity NPD6933 Approved
0.6705 Remote Similarity NPD7645 Phase 2
0.6705 Remote Similarity NPD6929 Approved
0.6667 Remote Similarity NPD7150 Approved
0.6667 Remote Similarity NPD7151 Approved
0.6667 Remote Similarity NPD7152 Approved
0.6629 Remote Similarity NPD7509 Discontinued
0.6629 Remote Similarity NPD7525 Registered
0.6593 Remote Similarity NPD6695 Phase 3
0.6591 Remote Similarity NPD7145 Approved
0.6556 Remote Similarity NPD6902 Approved
0.6548 Remote Similarity NPD7144 Approved
0.6548 Remote Similarity NPD7143 Approved
0.6522 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6484 Remote Similarity NPD3667 Approved
0.6477 Remote Similarity NPD5776 Phase 2
0.6477 Remote Similarity NPD6925 Approved
0.6477 Remote Similarity NPD6932 Approved
0.6452 Remote Similarity NPD6893 Approved
0.6447 Remote Similarity NPD342 Phase 1
0.6444 Remote Similarity NPD4748 Discontinued
0.6429 Remote Similarity NPD6922 Approved
0.6429 Remote Similarity NPD6923 Approved
0.6395 Remote Similarity NPD4732 Discontinued
0.6374 Remote Similarity NPD6898 Phase 1
0.6364 Remote Similarity NPD4219 Approved
0.6344 Remote Similarity NPD4786 Approved
0.6322 Remote Similarity NPD4784 Approved
0.6322 Remote Similarity NPD4785 Approved
0.6316 Remote Similarity NPD7750 Discontinued
0.6316 Remote Similarity NPD7524 Approved
0.6277 Remote Similarity NPD1696 Phase 3
0.6211 Remote Similarity NPD3618 Phase 1
0.6154 Remote Similarity NPD6683 Phase 2
0.6092 Remote Similarity NPD4243 Approved
0.6087 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6061 Remote Similarity NPD7087 Discontinued
0.6061 Remote Similarity NPD6079 Approved
0.6042 Remote Similarity NPD4623 Approved
0.6042 Remote Similarity NPD4519 Discontinued
0.602 Remote Similarity NPD5328 Approved
0.6019 Remote Similarity NPD4225 Approved
0.6 Remote Similarity NPD3665 Phase 1
0.6 Remote Similarity NPD5211 Phase 2
0.6 Remote Similarity NPD3666 Approved
0.6 Remote Similarity NPD4202 Approved
0.6 Remote Similarity NPD5779 Approved
0.6 Remote Similarity NPD5778 Approved
0.6 Remote Similarity NPD3133 Approved
0.6 Remote Similarity NPD7632 Discontinued
0.5978 Remote Similarity NPD4195 Approved
0.59 Remote Similarity NPD7515 Phase 2
0.59 Remote Similarity NPD6411 Approved
0.59 Remote Similarity NPD7637 Suspended
0.5889 Remote Similarity NPD5275 Approved
0.5889 Remote Similarity NPD4190 Phase 3
0.5888 Remote Similarity NPD5141 Approved
0.5876 Remote Similarity NPD5279 Phase 3
0.5833 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3668 Phase 3
0.5825 Remote Similarity NPD5222 Approved
0.5825 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5825 Remote Similarity NPD5221 Approved
0.581 Remote Similarity NPD7640 Approved
0.581 Remote Similarity NPD4696 Approved
0.581 Remote Similarity NPD7639 Approved
0.581 Remote Similarity NPD5285 Approved
0.581 Remote Similarity NPD5286 Approved
0.58 Remote Similarity NPD7136 Phase 2
0.5769 Remote Similarity NPD5173 Approved
0.5769 Remote Similarity NPD4755 Approved
0.5755 Remote Similarity NPD5344 Discontinued
0.5755 Remote Similarity NPD5223 Approved
0.5745 Remote Similarity NPD4821 Approved
0.5745 Remote Similarity NPD4822 Approved
0.5745 Remote Similarity NPD4820 Approved
0.5745 Remote Similarity NPD4819 Approved
0.5745 Remote Similarity NPD4695 Discontinued
0.5714 Remote Similarity NPD7638 Approved
0.5714 Remote Similarity NPD5290 Discontinued
0.5701 Remote Similarity NPD4633 Approved
0.5701 Remote Similarity NPD5224 Approved
0.5701 Remote Similarity NPD5225 Approved
0.5701 Remote Similarity NPD5226 Approved
0.57 Remote Similarity NPD5764 Clinical (unspecified phase)
0.57 Remote Similarity NPD4753 Phase 2
0.57 Remote Similarity NPD6101 Approved
0.5699 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5686 Remote Similarity NPD6399 Phase 3
0.5673 Remote Similarity NPD4697 Phase 3
0.566 Remote Similarity NPD4700 Approved
0.5652 Remote Similarity NPD6274 Approved
0.5648 Remote Similarity NPD5175 Approved
0.5648 Remote Similarity NPD5174 Approved
0.5631 Remote Similarity NPD7748 Approved
0.5625 Remote Similarity NPD4221 Approved
0.5625 Remote Similarity NPD4223 Phase 3
0.5612 Remote Similarity NPD1694 Approved
0.5607 Remote Similarity NPD4159 Approved
0.5603 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   10969077
ChEMBL   CHEMBL448376
ZINC  

Physicochemical Properties

Molecular Weight:  314.09
ALogP:  1.9265
MLogP:  2.78
XLogP:  2.697
# Rotatable Bonds:  6
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  18

Download Data

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