Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34931
- Core Entity Id
- 42014
- Source Entity Count
- 1
- Preferred Name
- Tert-o-methyl byakangelicin
- Name En
- Pubchem Id
- 5319537
- Smiles Canonical
- CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
- Molecular Formula
- C18H20O7
- Molecular Weight
- 348.3510
- Inchikey
- SCGNAXSXMSFZME-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3
- Isomeric Smiles
- CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7125
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tert-O-Methyl Byakangelicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tert-o-methyl byakangelicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tert-o-methyl byakangelicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tert-O-Methyl byakangelicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tert-o-methyl byakangelicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methoxy-9-(2-hydroxy-3-methoxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
79638-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
79638-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(2-hydroxy-3-methoxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY8Y
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0198416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0198416
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58424
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58424
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3327O17
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3327O17
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3327O17
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9535
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9535
Role
alias
Source
itcmdb_public
Preferred
No
Name
T-OME-BYAKANGELICIN
Role
alias
Source
HERB_v2
Preferred
No
Name
T-OME-BYAKANGELICIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
tert-OMe-byakangelicin
Role
alias
Source
HERB_v2
Preferred
No
Name
tert-OMe-byakangelicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
tert-o-methylbyakangelicin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methoxy-9-(2-hydroxy-3-methoxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one79638-04-39-(2-hydroxy-3-methoxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-oneAC1NSY8YCS-0198416DA-58424HMS3327O17HY-N9535T-OME-BYAKANGELICINtert-OMe-byakangelicintert-o-methylbyakangelicin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046007
Npass
NPC137177
Tcmid
14197
Sym Map
SMIT16550
Tcm Id
557
Pub Chem
5319537
Tcmbank
TCMBANKIN034697
Etcm Ingredient
tert-O-Methyl byakangelicin
Itcmdb Generated
ITX-INGREDIENT-BBACEBC06E58
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3
Mol Wt
348.3510000000001
Smiles
CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
Mol Log P
2.712500000000001
Version
v1,v2
In Ch Ikey
SCGNAXSXMSFZME-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.685
Num Hacceptors
7
Isomeric Smiles
CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
Canonical Smiles
CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
Herb Alias Names
tert-OMe-byakangelicin79638-04-3T-OME-BYAKANGELICINHMS3327O17HY-N9535DA-58424CS-0198416
Molecular Weight
348.120
Molecular Weight
348.3 g/mol
Molecular Formula
C18H20O7
Molecular Formula
C18H20O7
Molecular Formula
C18H20O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.364
Quantitative Estimate Of Drug Likeness（Qed）
0.685