ITCMDBv1
IngredientID 3176

3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl

C36H34O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3176
Core Entity Id
6717
Source Entity Count
1
Preferred Name
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Name En
Pubchem Id
87579595
Smiles Canonical
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Molecular Formula
C36H34O6
Molecular Weight
562.6620
Inchikey
GHCPQTZTSCKOLR-UHFFFAOYSA-N
Inchi
InChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Cas Id
Ob Score
2.3840
Mol Logp
6.7808
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
10
Drug Likeness
0.1280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,3'-Dihydroxy-5-Methoxy-2,5',6-Tris(P-Hydroxybenzyl)Bibenzyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3'-Dihydroxy-5-Methoxy-2,5',6-Tris(P-Hydroxybenzyl)Bibenzyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3814594
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3814594
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzylSCHEMBL3814594

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007174
Npass
NPC309977
Tcmsp
MOL005763
Sym Map
SMIT07475
Pub Chem
87579595
Tcmbank
TCMBANKIN019512
Etcm Ingredient
3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl
Itcmdb Generated
ITX-INGREDIENT-416BD25DCF91

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3
Mol Wt
562.6620000000004
Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Mol Log P
6.780800000000009
Version
v1,v2
In Ch Ikey
GHCPQTZTSCKOLR-UHFFFAOYSA-N
Ob Score
2.3842.3841687982.384169
Suppress
0
Num Hdonors
5
Drug Likeness
0.128
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Molecule Weight
562.7
Canonical Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
Herb Alias Names
SCHEMBL38145943,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzyl
Molecular Weight
562.240
Molecular Weight
562.6 g/mol
Molecular Formula
C36H34O6
Molecular Formula
C36H34O6
Molecular Formula
C36H34O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.448
Quantitative Estimate Of Drug Likeness（Qed）
0.128