Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3454
- Core Entity Id
- 7025
- Source Entity Count
- 1
- Preferred Name
- 3,4-methylenedioxy-3'-methoxybibenzil
- Name En
- Pubchem Id
- 86012751
- Smiles Canonical
- COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.3010
- Inchikey
- AOIBRUADESHKOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-4,7-10H,5-6,11H2,1H3
- Isomeric Smiles
- COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.2091
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Methylenedioxy-3'-methoxybibenzil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-methylenedioxy-3'-methoxybibenzil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-methylenedioxy-3'-methoxybibenzil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-methylenedioxy-3'-methoxybibenzil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methoxy-3',4'-methylenedioxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-3',4'-methylenedioxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[2-(3-Methoxyphenyl)ethyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[2-(3-Methoxyphenyl)ethyl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methoxy-3',4'-methylenedioxybibenzyl5-[2-(3-Methoxyphenyl)ethyl]-1,3-benzodioxole
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007498
Tcmid
14368
Pub Chem
86012751
Tcmbank
TCMBANKIN038643
Etcm Ingredient
3,4-Methylenedioxy-3'-methoxybibenzil
Itcmdb Generated
ITX-INGREDIENT-6C6825B581B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-4,7-10H,5-6,11H2,1H3
Mol Wt
256.301
Smiles
COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3
Mol Log P
3.209100000000002
In Ch Ikey
AOIBRUADESHKOG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14375.mol2
Reference
3909
Num Hdonors
0
Drug Likeness
0.84
Num Hacceptors
3
Isomeric Smiles
COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3
Canonical Smiles
COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3
Herb Alias Names
5-[2-(3-Methoxyphenyl)ethyl]-1,3-benzodioxole3-methoxy-3',4'-methylenedioxybibenzyl
Molecular Weight
256.110
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.769
Quantitative Estimate Of Drug Likeness（Qed）
0.840