Natural Product: NPC469446

Natural Product ID:  NPC469446
Common Name:   n.a.
IUPAC Name:  
Synonyms:   10,11-Dihydroanhydrobarakol
Molecular Formula:   C13H12O3
Standard InCHIKey:  FSDVTWRZVXYMTO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3
Canonical SMILES:  CC1Oc2cc(C)oc3c2c(C1)cc(=O)c3
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
NPO31100 Cassia siamea Species Fabaceae Eukaryota Flowers PMID[19754128]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2300 nM 21978679
NPT165 Cell Line HeLa Homo sapiens IC50 > 100000 nM 17923492

  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 NPC469446 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
0.9032 High Similarity NPC68044
0.8361 Intermediate Similarity NPC25038
0.7879 Intermediate Similarity NPC15193
0.7647 Intermediate Similarity NPC477456
0.7647 Intermediate Similarity NPC477457
0.7639 Intermediate Similarity NPC133098
0.7222 Intermediate Similarity NPC238223
0.7222 Intermediate Similarity NPC477117
0.7206 Intermediate Similarity NPC429928
0.7125 Intermediate Similarity NPC10080
0.7125 Intermediate Similarity NPC123908
0.7121 Intermediate Similarity NPC86948
0.7083 Intermediate Similarity NPC132286
0.7059 Intermediate Similarity NPC133600
0.7042 Intermediate Similarity NPC182794
0.686 Remote Similarity NPC274075
0.6835 Remote Similarity NPC264391
0.6812 Remote Similarity NPC22897
0.6812 Remote Similarity NPC159650
0.6806 Remote Similarity NPC471556
0.6786 Remote Similarity NPC47220
0.6786 Remote Similarity NPC186332
0.6712 Remote Similarity NPC315115
0.6712 Remote Similarity NPC37382
0.6712 Remote Similarity NPC470033
0.6667 Remote Similarity NPC327253
0.6627 Remote Similarity NPC288281
0.6622 Remote Similarity NPC298249
0.6622 Remote Similarity NPC251429
0.6622 Remote Similarity NPC203335
0.6618 Remote Similarity NPC221763
0.6618 Remote Similarity NPC150717
0.6582 Remote Similarity NPC271986
0.6579 Remote Similarity NPC315285
0.6579 Remote Similarity NPC476012
0.6575 Remote Similarity NPC471565
0.6575 Remote Similarity NPC131174
0.6575 Remote Similarity NPC476589
0.6575 Remote Similarity NPC471566
0.6562 Remote Similarity NPC234084
0.6533 Remote Similarity NPC280374
0.6533 Remote Similarity NPC474823
0.6533 Remote Similarity NPC287705
0.6533 Remote Similarity NPC313444
0.6528 Remote Similarity NPC2328
0.6517 Remote Similarity NPC320552
0.6515 Remote Similarity NPC191643
0.65 Remote Similarity NPC471225
0.65 Remote Similarity NPC473825
0.65 Remote Similarity NPC315394
0.65 Remote Similarity NPC475711
0.6494 Remote Similarity NPC475762
0.6494 Remote Similarity NPC178575
0.6479 Remote Similarity NPC309408
0.6479 Remote Similarity NPC26223
0.6479 Remote Similarity NPC79756
0.6471 Remote Similarity NPC242233
0.6471 Remote Similarity NPC471223
0.6471 Remote Similarity NPC173157
0.6471 Remote Similarity NPC67081
0.6456 Remote Similarity NPC206507
0.6456 Remote Similarity NPC147621
0.6456 Remote Similarity NPC210258
0.6447 Remote Similarity NPC475004
0.6429 Remote Similarity NPC23418
0.6418 Remote Similarity NPC474805
0.641 Remote Similarity NPC327383
0.641 Remote Similarity NPC329914
0.641 Remote Similarity NPC185186
0.6404 Remote Similarity NPC114172
0.6404 Remote Similarity NPC206679
0.6404 Remote Similarity NPC471324
0.6389 Remote Similarity NPC151648
0.6364 Remote Similarity NPC315597
0.6364 Remote Similarity NPC316029
0.6364 Remote Similarity NPC210216
0.6364 Remote Similarity NPC59558
0.6364 Remote Similarity NPC476037
0.6351 Remote Similarity NPC220766
0.6351 Remote Similarity NPC7940
0.6341 Remote Similarity NPC271632
0.6341 Remote Similarity NPC291260
0.6338 Remote Similarity NPC473494
0.6338 Remote Similarity NPC286189
0.6333 Remote Similarity NPC159092
0.6333 Remote Similarity NPC109406
0.6324 Remote Similarity NPC129710
0.6324 Remote Similarity NPC218486
0.6324 Remote Similarity NPC317796
0.6316 Remote Similarity NPC79220
0.6301 Remote Similarity NPC217940
0.6301 Remote Similarity NPC210303
0.6301 Remote Similarity NPC132243
0.6301 Remote Similarity NPC44343
0.6301 Remote Similarity NPC473737
0.6301 Remote Similarity NPC179087
0.6282 Remote Similarity NPC181587
0.6279 Remote Similarity NPC471060
0.6279 Remote Similarity NPC281172
0.6267 Remote Similarity NPC191233
0.6267 Remote Similarity NPC248125
0.6265 Remote Similarity NPC162741
0.6265 Remote Similarity NPC91332
0.625 Remote Similarity NPC154908
0.625 Remote Similarity NPC252851
0.625 Remote Similarity NPC158368
0.625 Remote Similarity NPC315552
0.625 Remote Similarity NPC226872
0.625 Remote Similarity NPC285840
0.625 Remote Similarity NPC19241
0.625 Remote Similarity NPC327041
0.6235 Remote Similarity NPC475083
0.6234 Remote Similarity NPC151481
0.6234 Remote Similarity NPC470693
0.6234 Remote Similarity NPC232812
0.6222 Remote Similarity NPC476075
0.6222 Remote Similarity NPC476084
0.6216 Remote Similarity NPC25747
0.6216 Remote Similarity NPC148233
0.6216 Remote Similarity NPC308457
0.6216 Remote Similarity NPC475618
0.6212 Remote Similarity NPC220191
0.6212 Remote Similarity NPC275316
0.6211 Remote Similarity NPC169365
0.6211 Remote Similarity NPC197447
0.6207 Remote Similarity NPC291712
0.6203 Remote Similarity NPC316851
0.6203 Remote Similarity NPC329890
0.6197 Remote Similarity NPC139056
0.6196 Remote Similarity NPC170204
0.618 Remote Similarity NPC95364
0.618 Remote Similarity NPC142159
0.6173 Remote Similarity NPC188860
0.6163 Remote Similarity NPC474251
0.6154 Remote Similarity NPC64234
0.6154 Remote Similarity NPC37929
0.6145 Remote Similarity NPC139712
0.6136 Remote Similarity NPC125925
0.6136 Remote Similarity NPC313658
0.6136 Remote Similarity NPC471056
0.6136 Remote Similarity NPC199382
0.6136 Remote Similarity NPC316138
0.6136 Remote Similarity NPC471055
0.6136 Remote Similarity NPC241054
0.6133 Remote Similarity NPC96414
0.6133 Remote Similarity NPC133904
0.6125 Remote Similarity NPC474545
0.6125 Remote Similarity NPC470686
0.6125 Remote Similarity NPC477204
0.6119 Remote Similarity NPC22329
0.6111 Remote Similarity NPC203233
0.6104 Remote Similarity NPC475760
0.6104 Remote Similarity NPC470256
0.6104 Remote Similarity NPC470032
0.6098 Remote Similarity NPC474026
0.6098 Remote Similarity NPC54996
0.6098 Remote Similarity NPC68156
0.6098 Remote Similarity NPC233071
0.6098 Remote Similarity NPC316324
0.6092 Remote Similarity NPC307112
0.6092 Remote Similarity NPC470124
0.6087 Remote Similarity NPC478120
0.6081 Remote Similarity NPC57463
0.6081 Remote Similarity NPC151728
0.6076 Remote Similarity NPC477087
0.6076 Remote Similarity NPC477086
0.6076 Remote Similarity NPC477084
0.6076 Remote Similarity NPC316185
0.6071 Remote Similarity NPC474510
0.6071 Remote Similarity NPC268827
0.6067 Remote Similarity NPC60765
0.6067 Remote Similarity NPC472011
0.6067 Remote Similarity NPC106051
0.6064 Remote Similarity NPC475332
0.6056 Remote Similarity NPC200831
0.6056 Remote Similarity NPC299369
0.6056 Remote Similarity NPC224103
0.6056 Remote Similarity NPC474825
0.6053 Remote Similarity NPC124586
0.6053 Remote Similarity NPC146811
0.6053 Remote Similarity NPC201356
0.6049 Remote Similarity NPC478191
0.6049 Remote Similarity NPC478193
0.6049 Remote Similarity NPC469414
0.6049 Remote Similarity NPC478192
0.6049 Remote Similarity NPC478194
0.6049 Remote Similarity NPC478195
0.6049 Remote Similarity NPC478196
0.6049 Remote Similarity NPC329826
0.6044 Remote Similarity NPC114345
0.6044 Remote Similarity NPC327760
0.6044 Remote Similarity NPC193396
0.6044 Remote Similarity NPC303230
0.6044 Remote Similarity NPC32944
0.6044 Remote Similarity NPC166110
0.6044 Remote Similarity NPC32552
0.6044 Remote Similarity NPC6099
0.6027 Remote Similarity NPC130953
0.6027 Remote Similarity NPC127824
0.6026 Remote Similarity NPC269841

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469446 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
0.6133 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6056 Remote Similarity NPD8779 Phase 3
0.5904 Remote Similarity NPD4756 Discovery
0.5862 Remote Similarity NPD6110 Phase 1
0.5844 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5778 Remote Similarity NPD1282 Approved
0.5652 Remote Similarity NPD6927 Phase 3
0.5618 Remote Similarity NPD6400 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44557219
ChEMBL   CHEMBL1078969
ZINC  

Physicochemical Properties

Molecular Weight:  216.08
ALogP:  -0.143
MLogP:  2.56
XLogP:  1.453
# Rotatable Bonds:  2
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  16

Download Data

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