Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22634
- Core Entity Id
- 28343
- Source Entity Count
- 1
- Preferred Name
- Isoglycycoumarin
- Name En
- Pubchem Id
- 14187587
- Smiles Canonical
- CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- PHHAXWBLJNBVNS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
- Isomeric Smiles
- CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
- Cas Id
- 117038-82-1
- Ob Score
- 22.0897
- Mol Logp
- 3.9834
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoglycycoumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoglycycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoglycycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoglycycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoglycycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoglycycoumarin
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
117038-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
117038-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040733469
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040733469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175735
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175735
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3809065
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3809065
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54422
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54422
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701115603
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701115603
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6989
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6989
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12160020
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12160020
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗毛甘草CU MAO GAN CAOHirsute Licorice117038-82-17-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-oneAKOS040733469CHEBI:175735CHEMBL3809065DA-54422DTXSID701115603HY-N6989LMPK12160020
Cross References
Trusted external identifiers retained for this final record.
Cas
117038-82-1
Herb
HBIN030772
Npass
NPC295696
Tcmid
11440
Tcmsp
MOL004950
Sym Map
SMIT06781
Tcm Id
3427
Pub Chem
14187587
Tcmbank
TCMBANKIN047119
Etcm Ingredient
isoglycycoumarin
Itcmdb Generated
ITX-INGREDIENT-D38C8F89F724
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
Mol Wt
368.385
Cas Id
117038-82-1
Mol Log P
3.983400000000004
Version
v1,v2
In Ch Ikey
PHHAXWBLJNBVNS-UHFFFAOYSA-N
Ob Score
22.08970922.0897092722.09
Suppress
0
Tcm Name
粗毛甘草
Tcm Name2
CU MAO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/11443.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Hirsute Licorice
Drug Likeness
0.665
Num Hacceptors
6
Isomeric Smiles
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
Molecule Weight
368.41
Canonical Smiles
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
Herb Alias Names
117038-82-17-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-oneCHEMBL3809065CHEBI:175735DTXSID701115603HY-N6989LMPK12160020AKOS040733469DA-54422
Molecular Weight
368.130
Molecular Weight
368.38
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.674
Quantitative Estimate Of Drug Likeness（Qed）
0.665