Natural Product: NPC263367

Natural Product ID:  NPC263367
Common Name:   Dihydrodehydrodiconifery Alcohol
IUPAC Name:   4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Synonyms:   (+)-Dihydrodehyrodiconiferyl Alcohol; (7S,8R)-Dihydrodehydrodiconiferyl Alcohol; Cedrusin; Dihydrodehydrodiconifery Alcohol
Molecular Formula:   C20H24O6
Standard InCHIKey:  SBLZVJIHPWRSQQ-HNAYVOBHSA-N
Standard InCHI:  InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1
Canonical SMILES:  OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O
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 NPC263367 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 NPC263367 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   384679
ChEMBL   CHEMBL261907
ZINC  

Physicochemical Properties

Molecular Weight:  360.16
ALogP:  -2.1975
MLogP:  3
XLogP:  1.511
# Rotatable Bonds:  12
Polar Surface Area:  88.38
# H-Bond Aceptor:  2
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  26

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Similar NPs/Drugs