ITCMDBv1
IngredientID 668

2-[4,5-dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzo-furan

C33H30O6

Back to Browse

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
668
Core Entity Id
3935
Source Entity Count
1
Preferred Name
2-[4,5-dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzo-furan
Name En
Pubchem Id
10029721
Smiles Canonical
COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OCC=CC5=CC=CC=C5)OC
Molecular Formula
C33H30O6
Molecular Weight
522.5970
Inchikey
LFTCBGSFKCHMJG-JLHYYAGUSA-N
Inchi
InChI=1S/C33H30O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,34H,16,18H2,1-3H3/b13-10+
Isomeric Smiles
COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OC/C=C/C5=CC=CC=C5)OC
Cas Id
Ob Score
Mol Logp
7.5142
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
10
Drug Likeness
0.2050
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-[4,5-Dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[4,5-dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzo-furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[4,5-dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzo-furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
交趾黄檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO ZHI HUANG TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siam Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL510604
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510604
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[4,5-Dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran交趾黄檀JIAO ZHI HUANG TANSiam RosewoodCHEMBL510604

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004226
Npass
NPC174700
Tcmid
6275
Pub Chem
10029721
Tcmbank
TCMBANKIN010480
Itcmdb Generated
ITX-INGREDIENT-CF939F86EA14

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H30O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,34H,16,18H2,1-3H3/b13-10+
Mol Wt
522.5970000000002
Mol Log P
7.514200000000008
In Ch Ikey
LFTCBGSFKCHMJG-JLHYYAGUSA-N
Tcm Name
交趾黄檀
Tcm Name2
JIAO ZHI HUANG TAN
Mol2 Path
/TCM_database/2007_3d_all/06276.mol2
Reference
4716
Num Hdonors
1
Tcm Name En
Siam Rosewood
Drug Likeness
0.205
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OC/C=C/C5=CC=CC=C5)OC
Canonical Smiles
COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OCC=CC5=CC=CC=C5)OC
Herb Alias Names
CHEMBL510604
Molecular Formula
C33H30O6
Num Rotatable Bonds
10