Natural Product: NPC11554

Natural Product ID:  NPC11554
Common Name:   (8R, 7's, 8's)-4,4'-Bis-(Hydroxy)-6,7'-Cyclolignan
IUPAC Name:   (6R,7S,8S)-8-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms:  
Molecular Formula:   C18H20O2
Standard InCHIKey:  SFHVHQMPRGEUDC-SOZUMNATSA-N
Standard InCHI:  InChI=1S/C18H20O2/c1-11-9-14-5-8-16(20)10-17(14)18(12(11)2)13-3-6-15(19)7-4-13/h3-8,10-12,18-20H,9H2,1-2H3/t11-,12+,18+/m1/s1
Canonical SMILES:  Oc1ccc(cc1)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)cc2
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  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 NPC11554 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC11554 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   44450583
ChEMBL   CHEMBL259174
ZINC  

Physicochemical Properties

Molecular Weight:  268.15
ALogP:  -0.3341
MLogP:  3.22
XLogP:  5.901
# Rotatable Bonds:  5
Polar Surface Area:  40.46
# H-Bond Aceptor:  0
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  20

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Similar NPs/Drugs