General Information of the Compound
Compound ID
CP0064550
Compound Name
5,8,10-trihydroxy-3,3-dimethyl-11-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7(3H)-one
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Structure
Formula
C23H22O6
Molecular Weight
394.423
Canonical SMILES
CC(C)(C=C)c1c(O)cc(O)c2c1oc1c3C=CC(C)(C)Oc3c(O)cc1c2=O
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InChI
InChI=1S/C23H22O6/c1-6-22(2,3)17-14(25)10-13(24)16-18(27)12-9-15(26)20-11(19(12)28-21(16)17)7-8-23(4,5)29-20/h6-10,24-26H,1H2,2-5H3
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InChIKey
VDIZUJPZYMJMRS-UHFFFAOYSA-N
Physicochemical Property
logP
4.7108
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
100.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44405880
SID: 124362174
ChEMBL ID
CHEMBL440392
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01327, Sterol O-acyltransferase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 40000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02407, Sterol O-acyltransferase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 28800 nM
   TI
   LI
   LO
   TS