Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12727
- Core Entity Id
- 17317
- Source Entity Count
- 1
- Preferred Name
- Biondinin b
- Name En
- Pubchem Id
- 16637732
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- YHXRGUWLQJECEW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7506
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biondinin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Biondinin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biondinin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Biondinin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
望春玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG CHUN YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Biond Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000277017
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000277017
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763627
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763627
Role
alias
Source
HERB_v2
Preferred
No
Name
C17849
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17849
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178561
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178561
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Fargesol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-fargesol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-(3,4-dimethoxyphenyl)-[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(3,4-dimethoxyphenyl)[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
128855-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8162
Role
alias
Source
HERB_v2
Preferred
No
Name
Fargesol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
望春玉兰WANG CHUN YU LANBiond Magnolia(3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanolAKOS000277017AKOS040763627C17849CHEBI:178561(-)-Fargesol(?)-fargesol(S)-(3,4-dimethoxyphenyl)-[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol(S)-(3,4-dimethoxyphenyl)[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol128855-64-1FS-8162Fargesol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018527HBIN026368
Npass
NPC137881
Tcmid
23887719
Pub Chem
16637732102021579
Tcmbank
TCMBANKIN046057TCMBANKIN006655
Etcm Ingredient
Biondinin B(-)-Fargesol
Itcmdb Generated
ITX-INGREDIENT-88F2D8920D58ITX-INGREDIENT-4DCE00B8A3DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3
Mol Wt
404.4590000000002
Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
Mol Log P
2.750600000000001
In Ch Ikey
YHXRGUWLQJECEW-UHFFFAOYSA-N
Tcm Name
望春玉兰
Tcm Name2
WANG CHUN YU LAN
Mol2 Path
/TCM_database/2007_3d_all/02388.mol2
Reference
8
Num Hdonors
2
Tcm Name En
Biond Magnolia
Drug Likeness
0.7
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
Herb Alias Names
(3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol(3,4-dimethoxyphenyl)-(5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methanolCHEBI:178561AKOS000277017AKOS040763627C17849
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.700