Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22516
- Core Entity Id
- 28212
- Source Entity Count
- 1
- Preferred Name
- Isocryptomerin
- Name En
- Pubchem Id
- 5318537
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
- Molecular Formula
- C31H20O10
- Molecular Weight
- 552.4910
- Inchikey
- PTKBMDRXKOIHCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
- Cas Id
- 20931-58-2
- Ob Score
- 1.4215
- Mol Logp
- 5.8567
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocryptomerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocryptomerin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocryptomerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocryptomerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20931-58-2
Role
alias
Source
TCMBank
Preferred
No
Name
20931-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
20931-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWZB
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3589108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3589108
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3589108
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19230
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19230
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocyptomerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocyptomerin
Role
alias
Source
TCMBank
Preferred
No
Name
Isocyptomerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13485651
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13485651
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13485651
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocryptomerin
Role
alias
Source
TCMBank
Preferred
No
Name
lsocryptomerin
Role
alias
Source
HERB_v2
Preferred
No
Name
lsocryptomerin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20931-58-26-(4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one6-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone6-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-oneAC1NSWZBCHEMBL3589108GLXC-19230IsocyptomerinSCHEMBL13485651lsocryptomerin
Cross References
Trusted external identifiers retained for this final record.
Cas
20931-58-2
Herb
HBIN030622
Npass
NPC272064
Tcmid
11350
Tcmsp
MOL005984
Sym Map
SMIT07665SMIT16017
Tcm Id
1316218371202042299122992
Pub Chem
5318537
Tcmbank
TCMBANKIN041991
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3
Mol Wt
552.4910000000003
Cas Id
20931-58-2
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
Mol Log P
5.856700000000006
Version
v1,v2
In Ch Ikey
PTKBMDRXKOIHCA-UHFFFAOYSA-N
Ob Score
1.42151.4215004451.422
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/11353.mol2
Reference
6, 900, 1521
Num Hdonors
4
Drug Likeness
0.204
Num Hacceptors
10
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
Molecule Weight
552.51
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
Herb Alias Names
20931-58-2lsocryptomerin6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-oneCHEMBL3589108Isocyptomerin6-(4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-oneSCHEMBL13485651GLXC-19230
Molecular Weight
552.48
Molecule Formula
C31H20O10
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Num Rotatable Bonds
5
Link Ingredient Id
7665.0