Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22486
- Core Entity Id
- 28177
- Source Entity Count
- 1
- Preferred Name
- Isochesnatin
- Name En
- Pubchem Id
- 14057203
- Smiles Canonical
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
- Molecular Formula
- C27H26O18
- Molecular Weight
- 638.4870
- Inchikey
- FQQGWAGNNCHGAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)
- Isomeric Smiles
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3480
- Num H Donors
- 12
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isochesnatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isochesnatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isochesnatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
梨叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bretschneider Pear Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184569
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184569
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
梨叶LI YEBretschneider Pear Leaf2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acidCHEBI:184569
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030577
Npass
NPC150599
Tcmid
11322
Pub Chem
14057203
Tcmbank
TCMBANKIN048650
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)
Mol Wt
638.4870000000008
Mol Log P
-0.3480000000000008
In Ch Ikey
FQQGWAGNNCHGAN-UHFFFAOYSA-N
Tcm Name
梨叶
Tcm Name2
LI YE
Mol2 Path
/TCM_database/2007_3d_all/11325.mol2
Reference
660
Num Hdonors
12
Tcm Name En
Bretschneider Pear Leaf
Drug Likeness
0.105
Num Hacceptors
17
Isomeric Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
Herb Alias Names
CHEBI:1845692-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
Molecular Formula
C27H26O18
Num Rotatable Bonds
9