Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34431
- Core Entity Id
- 41467
- Source Entity Count
- 1
- Preferred Name
- Taiwanin e methyl ether
- Name En
- Pubchem Id
- 11740369
- Smiles Canonical
- COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
- Molecular Formula
- C21H14O7
- Molecular Weight
- 378.3360
- Inchikey
- BBROIWXMVHRRMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(20)7-24-21(19)22)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3
- Isomeric Smiles
- COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 3.6432
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taiwanin E methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taiwanin E methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taiwanin e methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taiwanin e methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping RosteIIuIaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
30403-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
30403-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL495475
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL495475
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70184487
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70184487
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-methoxy-5-(3,4-(methylenedioxy)phenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-methoxy-5-(3,4-(methylenedioxy)phenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Justicidin F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Justicidin F
Role
alias
Source
HERB_v2
Preferred
No
Name
T2Y57C9S7P
Role
alias
Source
HERB_v2
Preferred
No
Name
T2Y57C9S7P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T2Y57C9S7P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T2Y57C9S7P
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
爵床JUE CHUANGCreeping RosteIIuIaria30403-00-09-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneCHEMBL495475DTXSID70184487Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-methoxy-Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-methoxy-5-(3,4-(methylenedioxy)phenyl)-Justicidin FT2Y57C9S7PUNII-T2Y57C9S7P
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045425
Npass
NPC19600
Tcmid
20629
Pub Chem
11740369
Tcmbank
TCMBANKIN006325TCMBANKIN009808
Etcm Ingredient
Taiwanin E methyl ether
Itcmdb Generated
ITX-INGREDIENT-DDF22754FAB8ITX-INGREDIENT-EFC2B72DB947
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(20)7-24-21(19)22)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3
Mol Wt
378.3360000000001
Smiles
COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Mol Log P
3.643200000000003
In Ch Ikey
BBROIWXMVHRRMJ-UHFFFAOYSA-N
Tcm Name
爵床
Tcm Name2
JUE CHUANG
Reference
6
Num Hdonors
0
Tcm Name En
Creeping RosteIIuIaria
Drug Likeness
0.631
Num Hacceptors
7
Isomeric Smiles
COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Canonical Smiles
COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Herb Alias Names
Justicidin F30403-00-0UNII-T2Y57C9S7PT2Y57C9S7PFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-methoxy-Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-methoxy-5-(3,4-(methylenedioxy)phenyl)-DTXSID701844879-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneCHEMBL495475
Molecular Weight
378.070
Molecular Weight
378.3 g/mol
Molecular Formula
C21H14O7
Molecular Formula
C21H14O7
Molecular Formula
C21H14O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.515
Quantitative Estimate Of Drug Likeness（Qed）
0.631