Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 480
- Core Entity Id
- 3726
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroauriculatin
- Name En
- Pubchem Id
- 163749
- Smiles Canonical
- CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- QIUJXSRLJRBVHI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8552
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydroauriculatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroauriculatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydroauriculatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
豆科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina vogelii (Fabaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
105594-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
105594-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxyphenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxyphenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano(2'',3'':7,6)isoflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70909617
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70909617
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050498
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050498
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
豆科Erythrina vogelii (Fabaceae)105594-10-32H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxyphenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano(2'',3'':7,6)isoflavanone5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavanone7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-oneDTXSID70909617LMPK12050498
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004018
Npass
NPC13219
Tcmid
5543
Pub Chem
163749
Tcmbank
TCMBANKIN040636
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3
Mol Wt
422.4770000000001
Mol Log P
4.855200000000005
In Ch Ikey
QIUJXSRLJRBVHI-UHFFFAOYSA-N
Tcm Name
豆科
Tcm Name2
Erythrina vogelii (Fabaceae)
Mol2 Path
/TCM_database/2007_3d_all/05544.mol2
Reference
1521, 4421
Num Hdonors
3
Drug Likeness
0.612
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
Herb Alias Names
105594-10-37-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavanone2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxyphenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano(2'',3'':7,6)isoflavanone7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-oneDTXSID70909617LMPK120504987-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Num Rotatable Bonds
3