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: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35236
- Core Entity Id
- 42351
- Source Entity Count
- 1
- Preferred Name
- (?)-thujaplicatin trimethyl ether
- Name En
- Pubchem Id
- 384878
- Smiles Canonical
- COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC)OC
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4700
- Inchikey
- QFFURUDOUPSWTF-DLBZAZTESA-N
- Inchi
- InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3040
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Thujaplicatin trimethyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-Thujaplicatin Trimethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(?)-thujaplicatin trimethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-thujaplicatin trimethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-thujaplicatin trimethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10516-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
10516-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1990222
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1990222
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20909364
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20909364
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di-o-methylthujaplicatin methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-o-methylthujaplicatin methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-2(3H)-furanone trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-2(3H)-furanone trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC675474
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC675474
Role
alias
Source
itcmdb_public
Preferred
No
Name
QFFURUDOUPSWTF-DLBZAZTESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QFFURUDOUPSWTF-DLBZAZTESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thujaplicatin, tri-O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thujaplicatin, tri-O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Thujaplicatin trimethyl ether10516-73-12(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-CHEMBL1990222DTXSID20909364Di-o-methylthujaplicatin methyl etherDihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-2(3H)-furanone trans-NSC675474QFFURUDOUPSWTF-DLBZAZTESA-NThujaplicatin, tri-O-methyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046366
Npass
NPC211386
Tcmid
21329
Sym Map
SMIT19947
Pub Chem
384878
Tcmbank
TCMBANKIN013465
Etcm Ingredient
(-)-Thujaplicatin trimethyl ether
Itcmdb Generated
ITX-INGREDIENT-2EB8D5ED8EB9ITX-INGREDIENT-C8B3DA0911B7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1
Mol Wt
416.4700000000002
Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC)OC
Mol Log P
3.304000000000002
Version
v2
In Ch Ikey
QFFURUDOUPSWTF-DLBZAZTESA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.581
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC)OC
Herb Alias Names
10516-73-12(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-Dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-2(3H)-furanone trans-Di-o-methylthujaplicatin methyl etherNSC675474Thujaplicatin, tri-O-methyl-CHEMBL1990222DTXSID20909364QFFURUDOUPSWTF-DLBZAZTESA-NNSC-675474
Molecular Weight
374.140
Molecular Weight
416.5 g/mol
Molecular Formula
C20H22O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.418
Quantitative Estimate Of Drug Likeness（Qed）
0.527