Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31954
- Core Entity Id
- 38708
- Source Entity Count
- 1
- Preferred Name
- Robidandiol
- Name En
- Pubchem Id
- 44257053
- Smiles Canonical
- C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Molecular Formula
- C22H18O10
- Molecular Weight
- 442.3760
- Inchikey
- WIEMUOLZHSVGFK-NQIIRXRSSA-N
- Inchi
- InChI=1S/C22H18O10/c23-12-2-1-9-7-18(32-22(30)11-5-15(26)20(29)16(27)6-11)21(31-17(9)8-12)10-3-13(24)19(28)14(25)4-10/h1-6,8,18,21,23-29H,7H2/t18-,21+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5276
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robidandiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Robidandiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Robidandiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿拉伯胶金合欢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LA BO JIAO JIN HE HUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gum-arabic Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-3,4,5-Trihydroxybenzoic acid(2S,3R)-3,4-dihydro-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-3,4,5-Trihydroxybenzoic acid(2S,3R)-3,4-dihydro-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
17445-91-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17445-91-9
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020020
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020020
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Robinetinidol 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Robinetinidol 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿拉伯胶金合欢A LA BO JIAO JIN HE HUANGum-arabic Tree(+)-3,4,5-Trihydroxybenzoic acid(2S,3R)-3,4-dihydro-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester17445-91-9LMPK12020020ent-Robinetinidol 3-O-gallate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042349
Tcmid
18841
Pub Chem
44257053
Tcmbank
TCMBANKIN048261
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H18O10/c23-12-2-1-9-7-18(32-22(30)11-5-15(26)20(29)16(27)6-11)21(31-17(9)8-12)10-3-13(24)19(28)14(25)4-10/h1-6,8,18,21,23-29H,7H2/t18-,21+/m1/s1
Mol Wt
442.3760000000002
Mol Log P
2.527600000000001
In Ch Ikey
WIEMUOLZHSVGFK-NQIIRXRSSA-N
Tcm Name
阿拉伯胶金合欢
Tcm Name2
A LA BO JIAO JIN HE HUAN
Mol2 Path
/TCM_database/2007_3d_all/18856.mol2
Reference
5375
Num Hdonors
7
Tcm Name En
Gum-arabic Tree
Drug Likeness
0.235
Num Hacceptors
10
Isomeric Smiles
C1[C@H]([C@@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Canonical Smiles
C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Herb Alias Names
ent-Robinetinidol 3-O-gallate17445-91-9LMPK12020020(+)-3,4,5-Trihydroxybenzoic acid(2S,3R)-3,4-dihydro-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Molecular Formula
C22H18O10
Num Rotatable Bonds
3