Natural Product: NPC470010

Natural Product ID:  NPC470010
Common Name:   4Beta,10Beta-Dihydroxy-5Alpha(H)-1, 11(13)-Guaidien-8Beta,12-Olide
IUPAC Name:   (3aR,5S,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one
Synonyms:  
Molecular Formula:   C15H20O4
Standard InCHIKey:  SKXYOUKPVUIPFP-SLTBLMCHSA-N
Standard InCHI:  InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12-,14+,15+/m1/s1
Canonical SMILES:  O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@]1(C)O)[C@@](C2)(C)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 NPC470010 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 NPC470010 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   50941632
ChEMBL   CHEMBL1644099
ZINC  

Physicochemical Properties

Molecular Weight:  264.14
ALogP:  0.0712
MLogP:  2.67
XLogP:  0.095
# Rotatable Bonds:  4
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  19

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Similar NPs/Drugs