Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3177
- Core Entity Id
- 6718
- Source Entity Count
- 1
- Preferred Name
- 3′,3′-dihydroxy-5-methoxybibenzyl
- Name En
- Pubchem Id
- 67233527
- Smiles Canonical
- COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O
- Molecular Formula
- C29H28O5
- Molecular Weight
- 456.5380
- Inchikey
- KQSGPEAKEIVNJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H28O5/c1-34-26-16-21(15-25(32)18-26)6-12-27-22(14-19-2-8-23(30)9-3-19)7-13-29(33)28(27)17-20-4-10-24(31)11-5-20/h2-5,7-11,13,15-16,18,30-33H,6,12,14,17H2,1H3
- Isomeric Smiles
- COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4844
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3′, 3′-Dihydroxy- 5-Methoxybibenzyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxybibenzyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3′, 3′-Dihydroxy- 5-Methoxybibenzyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3′,3′-dihydroxy-5-methoxybibenzyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3′,3′-dihydroxy-5-methoxybibenzyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',6'-bis(p-hydroxybenzyl)-3,3'-dihydroxy-5-methoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2',6'-bis(p-hydroxybenzyl)-3,3'-dihydroxy-5-methoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1974074
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1974074
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3′, 3′-Dihydroxy- 5-Methoxybibenzyl3,3'-dihydroxy-5-methoxybibenzyl2',6'-bis(p-hydroxybenzyl)-3,3'-dihydroxy-5-methoxybibenzylSCHEMBL1974074
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007175HBIN004864
Npass
NPC79967
Tcmid
419582456
Sym Map
SMIT21387
Pub Chem
67233527
Tcmbank
TCMBANKIN061738
Etcm Ingredient
3,3'-dihydroxy-5-methoxybibenzyl
Itcmdb Generated
ITX-INGREDIENT-0C0800774562ITX-INGREDIENT-776747D0AB50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H28O5/c1-34-26-16-21(15-25(32)18-26)6-12-27-22(14-19-2-8-23(30)9-3-19)7-13-29(33)28(27)17-20-4-10-24(31)11-5-20/h2-5,7-11,13,15-16,18,30-33H,6,12,14,17H2,1H3
Mol Wt
456.5380000000001
Smiles
COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O
Mol Log P
5.484400000000008
Version
v2
In Ch Ikey
KQSGPEAKEIVNJQ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.282
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O
Canonical Smiles
COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O
Herb Alias Names
SCHEMBL19740742',6'-bis(p-hydroxybenzyl)-3,3'-dihydroxy-5-methoxybibenzyl
Molecular Weight
244.110
Molecular Weight
456.5 g/mol
Molecular Formula
C15H16O3
Molecular Formula
C29H28O5
Molecular Formula
C29H28O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.869