Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24520
- Core Entity Id
- 30444
- Source Entity Count
- 1
- Preferred Name
- Licoagrone
- Name En
- Pubchem Id
- 5318993
- Smiles Canonical
- CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3C=C4C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C
- Molecular Formula
- C45H42O10
- Molecular Weight
- 742.8210
- Inchikey
- MEJLVLSNRYLDSG-MDCVPAOJSA-N
- Inchi
- InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-
- Isomeric Smiles
- CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7104
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licoagrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licoagrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licoagrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licoagrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
228099-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
228099-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50441636
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50441636
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2437367
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2437367
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
光果甘草GUANG GUO GAN CAOLicorice2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one228099-12-5BDBM50441636CHEMBL2437367
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033084
Npass
NPC156955
Tcmid
12751
Pub Chem
5318993
Tcmbank
TCMBANKIN042351
Etcm Ingredient
Licoagrone
Itcmdb Generated
ITX-INGREDIENT-EB8E0F79D1AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-
Mol Wt
742.8210000000001
Mol Log P
8.710400000000007
In Ch Ikey
MEJLVLSNRYLDSG-MDCVPAOJSA-N
Tcm Name
光果甘草
Tcm Name2
GUANG GUO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/12757.mol2
Reference
1856
Num Hdonors
5
Tcm Name En
Licorice
Drug Likeness
0.035
Num Hacceptors
10
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C
Canonical Smiles
CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3C=C4C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C
Herb Alias Names
2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one2-(4,5-dihydroxy-2-(((2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl)phenyl)-6-hydroxy-2-((4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)carbonyl)-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one2-(4,5-dihydroxy-2-((Z)-(6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene)methyl)phenyl)-6-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)-5-(3-methylbut-2-enyl)-1-benzofuran-3-oneCHEMBL2437367BDBM50441636228099-12-5
Molecular Weight
742.280
Molecular Weight
742.8 g/mol
Molecular Formula
C45H42O10
Molecular Formula
C45H42O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.035