Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 14Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2571
- Core Entity Id
- 6045
- Source Entity Count
- 1
- Preferred Name
- (2r,3s)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
- Name En
- Pubchem Id
- 11033582
- Smiles Canonical
- C1C(C(OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C15H14O6
- Molecular Weight
- 290.2710
- Inchikey
- TXULLYMENMRLHL-GXTWGEPZSA-N
- Inchi
- InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
- Cas Id
- Ob Score
- 22.1539
- Mol Logp
- 1.5461
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3S)-2-(3,4-Dihydroxyphenyl)Chroman-3,7,8-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-2-(3,4-Dihydroxyphenyl)Chroman-3,7,8-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
109671-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
109671-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
584GQF2MLB
Role
alias
Source
HERB_v2
Preferred
No
Name
584GQF2MLB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesquitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesquitol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prosopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Prosopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19533174
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19533174
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-584GQF2MLB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-584GQF2MLB
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol109671-55-82H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-584GQF2MLBMesquitolMesquitol, (+)-ProsopinSCHEMBL19533174UNII-584GQF2MLB
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006460
Npass
NPC164394
Tcmsp
MOL008431
Sym Map
SMIT09724
Pub Chem
11033582
Tcmbank
TCMBANKIN023387
Etcm Ingredient
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol
Itcmdb Generated
ITX-INGREDIENT-E8F341D6650B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1
Mol Wt
290.271
Mol Log P
1.546100000000001
Version
v1,v2
In Ch Ikey
TXULLYMENMRLHL-GXTWGEPZSA-N
Ob Score
22.1538922.1538902622.154
Suppress
0
Num Hdonors
5
Drug Likeness
0.51
Num Hacceptors
6
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
Molecule Weight
290.29
Canonical Smiles
C1C(C(OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
MesquitolProsopin(+)-MesquitolMesquitol, (+)-584GQF2MLBUNII-584GQF2MLB109671-55-8(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol2H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-SCHEMBL19533174
Molecular Weight
290.080
Molecular Weight
290.29
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.510