Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24584
- Core Entity Id
- 30516
- Source Entity Count
- 1
- Preferred Name
- Licorisoflavan a
- Name En
- Pubchem Id
- 133269766
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
- Molecular Formula
- C27H34O5
- Molecular Weight
- 438.5640
- Inchikey
- GDAAEAXMNLVRCZ-SFHVURJKSA-N
- Inchi
- InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
- Cas Id
- 129314-37-0
- Ob Score
- 3.6829
- Mol Logp
- 5.8511
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5310
- Polar Surface Area
- 68.0000
- Molecular Volume
- 317.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licorisoflavan A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Licoriisoflavan A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licoriisoflavan A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licoriisoflavan a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licoriisoflavan a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licorisoflavan A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licorisoflavan A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licorisoflavan a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licorisoflavan a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
licorisoflavan A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
粗毛甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU MAO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hirsute Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-7-O-METHYLLICORICIDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-7-O-METHYLLICORICIDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
129314-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
129314-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methyllicoricidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methyllicoricidin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-METHYLLICORISOFLAVAN B
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-METHYLLICORISOFLAVAN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69083
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69083
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL598721
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL598721
Role
alias
Source
TCMBank
Preferred
No
Name
JW8U2YD8JL
Role
alias
Source
HERB_v2
Preferred
No
Name
JW8U2YD8JL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licoriisoflavan A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licoriisoflavan A
Role
alias
Source
HERB_v2
Preferred
No
Name
Licorisoflavan A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licorisoflavan A
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Licoriisoflavan A粗毛甘草CU MAO GAN CAOHirsute Licorice(+)-7-O-METHYLLICORICIDIN129314-37-04-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol5-O-Methyllicoricidin7-O-METHYLLICORISOFLAVAN BCHEBI:69083CHEMBL598721JW8U2YD8JL
Cross References
Trusted external identifiers retained for this final record.
Cas
129314-37-0
Herb
HBIN033158HBIN033159
Npass
NPC103152
Tcmid
1278931652
Tcmsp
MOL005015
Sym Map
SMIT06839SMIT16297
Tcm Id
231832985
Pub Chem
1332697661968315319704
Tcmbank
TCMBANKIN048103
Etcm Ingredient
Licoriisoflavan Alicorisoflavan A
Itcmdb Generated
ITX-INGREDIENT-473B907CAE92ITX-INGREDIENT-6A0DA0760FA4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1
Mol Wt
438.5640000000002
Cas Id
129314-37-0
37 Flag
37
C Count
27
Mol Log P
5.851100000000006
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GDAAEAXMNLVRCZ-SFHVURJKSA-N
Ob Score
3.6829260613.683
Suppress
0
Tcm Name
粗毛甘草
Tcm Name2
CU MAO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/12795.mol2
Reference
2, 660
Num Hdonors
2
Tcm Name En
Hirsute Licorice
Num H Donors
2
Drug Likeness
0.531
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
Molecule Weight
438.61
Num H Acceptors
5
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
Herb Alias Names
Licorisoflavan A5-O-Methyllicoricidin129314-37-0JW8U2YD8JL(+)-7-O-METHYLLICORICIDIN7-O-Methyllicoricidin4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diolCHEBI:690837-O-METHYLLICORISOFLAVAN B
Molecular Weight
438.240
Molecular Volume
317
Molecular Weight
438.6 g/mol
Molecular Formula
C27H34O5
Molecular Formula
C27H34O5
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
68
Fda Maximum Daily Dose (Fdamdd)
0.4800.930
Quantitative Estimate Of Drug Likeness（Qed）
0.531