Natural Product: NPC65167

Natural Product ID:  NPC65167
Common Name:   2Alpha,3Beta,12Beta,20S-Tetrahydroxydammar-24-Ene-3-O-Beta-D-Glucopyranosyl-20-O-[Beta-D-6-O-Acetylglucopyranosyl-(1->2)-Beta-D-Glucopyranoside]
IUPAC Name:   [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Synonyms:  
Molecular Formula:   C50H84O20
Standard InCHIKey:  KBJRVDWCMBWPHB-BJPFZRKASA-N
Standard InCHI:  InChI=1S/C50H84O20/c1-22(2)11-10-14-50(9,70-45-41(38(61)34(57)28(20-52)66-45)68-43-39(62)37(60)35(58)29(67-43)21-64-23(3)53)24-12-15-49(8)32(24)25(54)17-31-47(6)18-26(55)42(46(4,5)30(47)13-16-48(31,49)7)69-44-40(63)36(59)33(56)27(19-51)65-44/h11,24-45,51-52,54-63H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,47-,48+,49+,50-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)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 NPC65167 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 NPC65167 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   46185852
ChEMBL   CHEMBL1076878
ZINC  

Physicochemical Properties

Molecular Weight:  1004.56
ALogP:  -2.5494
MLogP:  4.76
XLogP:  3.28
# Rotatable Bonds:  36
Polar Surface Area:  324.44
# H-Bond Aceptor:  20
# H-Bond Donor:  12
# Rings:  7
# Heavy Atoms:  70

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