Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13196
- Core Entity Id
- 17836
- Source Entity Count
- 1
- Preferred Name
- Burttinol a
- Name En
- Pubchem Id
- 636508
- Smiles Canonical
- CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O
- Molecular Formula
- C21H22O4
- Molecular Weight
- 338.4030
- Inchikey
- VJEUNRYOMSNQQE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-11,22-23H,1,12H2,2-4H3
- Isomeric Smiles
- CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5030
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Burttinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Burttinol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
burttinol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-benzopyran-7-ol, 6-(1,1-dimethyl-2-propenyl)-3-(4-hydroxy-2-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-benzopyran-7-ol, 6-(1,1-dimethyl-2-propenyl)-3-(4-hydroxy-2-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
461696-07-1
Role
alias
Source
HERB_v2
Preferred
No
Name
461696-07-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,1-Dimethyl-allyl)-3-(4-hydroxy-2-methoxy-phenyl)-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,1-Dimethyl-allyl)-3-(4-hydroxy-2-methoxy-phenyl)-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylprop-2-en-1-yl)-3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylprop-2-en-1-yl)-3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dihydroxy-2'-methoxy-6-(1'',1''-dimethylallyl)isoflav-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
7,4'-Dihydroxy-2'-methoxy-6-(1'',1''-dimethylallyl)isoflav-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-benzopyran-7-ol, 6-(1,1-dimethyl-2-propenyl)-3-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol461696-07-16-(1,1-Dimethyl-allyl)-3-(4-hydroxy-2-methoxy-phenyl)-2H-chromen-7-ol6-(1,1-dimethylprop-2-en-1-yl)-3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol7,4'-Dihydroxy-2'-methoxy-6-(1'',1''-dimethylallyl)isoflav-3-ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019057
Npass
NPC183196
Tcmid
2770
Pub Chem
636508
Tcmbank
TCMBANKIN050109
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-11,22-23H,1,12H2,2-4H3
Mol Wt
338.403
Smiles
CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O
Mol Log P
4.503000000000005
In Ch Ikey
VJEUNRYOMSNQQE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02770.mol2
Reference
1986
Num Hdonors
2
Drug Likeness
0.806
Num Hacceptors
4
Isomeric Smiles
CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O
Canonical Smiles
CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O
Herb Alias Names
7,4'-Dihydroxy-2'-methoxy-6-(1'',1''-dimethylallyl)isoflav-3-ene6-(1,1-Dimethyl-allyl)-3-(4-hydroxy-2-methoxy-phenyl)-2H-chromen-7-ol2H-1-benzopyran-7-ol, 6-(1,1-dimethyl-2-propenyl)-3-(4-hydroxy-2-methoxyphenyl)-6-(1,1-dimethylprop-2-en-1-yl)-3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol461696-07-1
Molecular Weight
338.4 g/mol
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Num Rotatable Bonds
4