General Information of the Compound
Compound ID
CP0039501
Compound Name
5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one
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Synonyms
25908-26-3
5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one
AC1L4N2K
AC1Q6DTF
ACon0_000585
ACon1_000126
BDBM50269745
CEPHALOCHROMIN
CHEMBL463175
Cephalochromin
HMS2270H11
MCULE-6609850631
MEGxm0_000312
MLS000876993
MolPort-001-739-590
NCGC00180856-01
NSC-201419
NSC-627953
NSC201419
NSC627953
SCHEMBL1111561
SMR000440611
SR-01000758207
SR-01000758207-2
Sch 45752
Sch-45752
cefalochromin
cid_160115
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Structure
Formula
C28H22O10
Molecular Weight
518.474
Canonical SMILES
CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12
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InChI
InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
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InChIKey
JGQBYBXYRUCBQY-UHFFFAOYSA-N
CAS
25908-26-3
Physicochemical Property
logP
4.601
Rotatable Bonds
1
Heavy Atom Count
38
Polar Areas
173.98
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
38

"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: 160115
SID: 14885043
ChEMBL ID
CHEMBL463175
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 6513.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 4610.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Sch-45752 )
Drug Name Sch-45752
Company Schering-Plough Corp
Indication
Asthma
Terminated
Target(s)
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)
 Target Info 
Inhibitor