Natural Product: NPC476560

Natural Product ID:  NPC476560
Common Name:   22-Hydroxyhalicyclamine A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H50N2O.2C2HF3O2
Standard InCHIKey:  XZMQDSCQMQPYKG-MKWOEQNVSA-N
Standard InCHI:  InChI=1S/C32H50N2O.2C2HF3O2/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,15,19,23,29-32,35H,1-2,5-6,9-10,13-14,16-18,20-22,24-27H2;2*(H,6,7)/b4-3-,11-7-,12-8+,19-15-;;/t29-,30+,31?,32-;;/m1../s1
Canonical SMILES:  OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC1/C=CC=C/CCCCCC[C@H]2[C@@H]3[C@@H]4CN(C1)CC(=C4)CCCC/C=CC=CCCN(CC3)C2
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
NPO33243 Amphimedon sp. Species Niphatidae Eukaryota Iojima Island, the Satsunan Islands, southern Japan (30°47‘ N; 130°17‘ E) PMID[15497958]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 0.45 ug/ml 15497958

  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 NPC476560 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
0.9211 High Similarity NPC473695
0.9211 High Similarity NPC473446
0.7973 Intermediate Similarity NPC476559
0.7071 Intermediate Similarity NPC473254
0.7053 Intermediate Similarity NPC119225
0.7053 Intermediate Similarity NPC471635
0.7053 Intermediate Similarity NPC470382
0.7053 Intermediate Similarity NPC25033
0.7053 Intermediate Similarity NPC476261
0.6974 Remote Similarity NPC82919
0.6914 Remote Similarity NPC23721
0.6842 Remote Similarity NPC231129
0.67 Remote Similarity NPC144714
0.67 Remote Similarity NPC100810
0.6596 Remote Similarity NPC316186
0.6512 Remote Similarity NPC470993
0.6512 Remote Similarity NPC470992
0.6444 Remote Similarity NPC209232
0.6442 Remote Similarity NPC472856
0.64 Remote Similarity NPC91036
0.6395 Remote Similarity NPC26932
0.6322 Remote Similarity NPC78562
0.6322 Remote Similarity NPC473588
0.6321 Remote Similarity NPC159367
0.6222 Remote Similarity NPC473971
0.6222 Remote Similarity NPC473972
0.6222 Remote Similarity NPC475363
0.6154 Remote Similarity NPC473289
0.6154 Remote Similarity NPC50815
0.6154 Remote Similarity NPC247060
0.6139 Remote Similarity NPC475503
0.6139 Remote Similarity NPC476903
0.6129 Remote Similarity NPC224072
0.6111 Remote Similarity NPC308050
0.6078 Remote Similarity NPC475646
0.6067 Remote Similarity NPC69383
0.6067 Remote Similarity NPC34672
0.6067 Remote Similarity NPC171148
0.6067 Remote Similarity NPC313179
0.6061 Remote Similarity NPC145707
0.6042 Remote Similarity NPC166458
0.604 Remote Similarity NPC311164
0.604 Remote Similarity NPC272732
0.6038 Remote Similarity NPC477001
0.6038 Remote Similarity NPC477000
0.6026 Remote Similarity NPC329686
0.6 Remote Similarity NPC61321
0.6 Remote Similarity NPC181872
0.6 Remote Similarity NPC475975
0.6 Remote Similarity NPC234822
0.6 Remote Similarity NPC471083
0.6 Remote Similarity NPC182102
0.6 Remote Similarity NPC135639
0.6 Remote Similarity NPC143344
0.6 Remote Similarity NPC78058
0.6 Remote Similarity NPC26960
0.5981 Remote Similarity NPC55462
0.5978 Remote Similarity NPC127430
0.5978 Remote Similarity NPC120699
0.5977 Remote Similarity NPC472543
0.5962 Remote Similarity NPC316730
0.596 Remote Similarity NPC473056
0.5955 Remote Similarity NPC470994
0.5952 Remote Similarity NPC308844
0.5949 Remote Similarity NPC249645
0.5949 Remote Similarity NPC55412
0.5949 Remote Similarity NPC473865
0.5949 Remote Similarity NPC474643
0.5946 Remote Similarity NPC314550
0.5929 Remote Similarity NPC288629
0.5905 Remote Similarity NPC77703
0.5904 Remote Similarity NPC472544
0.5875 Remote Similarity NPC11130
0.5865 Remote Similarity NPC91604
0.5854 Remote Similarity NPC130807
0.5854 Remote Similarity NPC176621
0.5843 Remote Similarity NPC130665
0.5842 Remote Similarity NPC247316
0.5833 Remote Similarity NPC206660
0.5825 Remote Similarity NPC289140
0.5823 Remote Similarity NPC474644
0.5783 Remote Similarity NPC225342
0.5783 Remote Similarity NPC469728
0.578 Remote Similarity NPC315426
0.5773 Remote Similarity NPC152684
0.5773 Remote Similarity NPC76283
0.5769 Remote Similarity NPC474164
0.5766 Remote Similarity NPC65855
0.5766 Remote Similarity NPC292758
0.5765 Remote Similarity NPC477525
0.5758 Remote Similarity NPC34754
0.5755 Remote Similarity NPC118275
0.575 Remote Similarity NPC104138
0.575 Remote Similarity NPC306420
0.575 Remote Similarity NPC24216
0.575 Remote Similarity NPC261158
0.5743 Remote Similarity NPC110875
0.5743 Remote Similarity NPC72183
0.5743 Remote Similarity NPC118844
0.5743 Remote Similarity NPC299808
0.5741 Remote Similarity NPC470073
0.5741 Remote Similarity NPC133420
0.5732 Remote Similarity NPC122239
0.5732 Remote Similarity NPC475931
0.5732 Remote Similarity NPC312826
0.5727 Remote Similarity NPC476276
0.5714 Remote Similarity NPC477106
0.5714 Remote Similarity NPC63284
0.5688 Remote Similarity NPC476328
0.5684 Remote Similarity NPC226982
0.5684 Remote Similarity NPC277341
0.5682 Remote Similarity NPC471560
0.5673 Remote Similarity NPC474129
0.567 Remote Similarity NPC207048
0.5663 Remote Similarity NPC471081
0.566 Remote Similarity NPC135799
0.5652 Remote Similarity NPC320667
0.5652 Remote Similarity NPC214125
0.5648 Remote Similarity NPC55336
0.5648 Remote Similarity NPC318544
0.5648 Remote Similarity NPC241879
0.5641 Remote Similarity NPC208638
0.5632 Remote Similarity NPC114651
0.5632 Remote Similarity NPC45782
0.5625 Remote Similarity NPC471992
0.5625 Remote Similarity NPC477390
0.5625 Remote Similarity NPC477385
0.5625 Remote Similarity NPC273023
0.5625 Remote Similarity NPC472359
0.5625 Remote Similarity NPC297020
0.5625 Remote Similarity NPC39966
0.5619 Remote Similarity NPC140300
0.5618 Remote Similarity NPC49422
0.5618 Remote Similarity NPC9161
0.5618 Remote Similarity NPC34834
0.5618 Remote Similarity NPC189745
0.5612 Remote Similarity NPC75810
0.5607 Remote Similarity NPC214200
0.5607 Remote Similarity NPC228400

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476560 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
0.6176 Remote Similarity NPD4813 Approved
0.6176 Remote Similarity NPD4263 Approved
0.6132 Remote Similarity NPD7333 Discontinued
0.6067 Remote Similarity NPD8264 Approved
0.6019 Remote Similarity NPD4095 Clinical (unspecified phase)
0.6 Remote Similarity NPD4253 Approved
0.6 Remote Similarity NPD4254 Approved
0.5949 Remote Similarity NPD4219 Approved
0.5856 Remote Similarity NPD4025 Clinical (unspecified phase)
0.5794 Remote Similarity NPD4231 Approved
0.5794 Remote Similarity NPD3683 Approved
0.5794 Remote Similarity NPD3681 Approved
0.5794 Remote Similarity NPD4229 Approved
0.5776 Remote Similarity NPD7522 Discontinued
0.5763 Remote Similarity NPD7725 Approved
0.5701 Remote Similarity NPD855 Approved
0.5701 Remote Similarity NPD4817 Approved
0.5701 Remote Similarity NPD4818 Approved
0.5701 Remote Similarity NPD854 Approved
0.5699 Remote Similarity NPD7322 Clinical (unspecified phase)
0.569 Remote Similarity NPD6775 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5648 Remote Similarity NPD4658 Approved
0.5648 Remote Similarity NPD5103 Approved
0.5648 Remote Similarity NPD4656 Approved
0.5618 Remote Similarity NPD7144 Approved
0.5618 Remote Similarity NPD7143 Approved

Structure

External Identifiers

PubChem CID   44575734
ChEMBL   CHEMBL510058
ZINC  

Physicochemical Properties

Molecular Weight:  478.39
ALogP:  -0.6644
MLogP:  4.65
XLogP:  7.068
# Rotatable Bonds:  1
Polar Surface Area:  26.71
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  35

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs