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
- 2381
- Core Entity Id
- 5834
- Source Entity Count
- 1
- Preferred Name
- 2''-o-galloylisoorientin
- Name En
- Pubchem Id
- 11146416
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
- Molecular Formula
- C28H24O15
- Molecular Weight
- 600.4850
- Inchikey
- KSIULUAZHQTOJC-NSSNTOQXSA-N
- Inchi
- InChI=1S/C28H24O15/c29-8-19-23(37)25(39)27(43-28(40)10-4-15(34)22(36)16(35)5-10)26(42-19)21-14(33)7-18-20(24(21)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,23,25-27,29-31,33-39H,8H2/t19-,23-,25+,26+,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7788
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2''-O-Galloylisoorientin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2''-o-galloylisoorientin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2''-o-galloylisoorientin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
肾叶天竺葵
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHEN YE TIAN ZHU KUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reniform Pelargonium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:228995
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228995
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肾叶天竺葵SHEN YE TIAN ZHU KUIReniform Pelargonium*CHEBI:228995[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006243
Npass
NPC99785
Tcmid
8110
Pub Chem
11146416
Tcmbank
TCMBANKIN038230
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O15/c29-8-19-23(37)25(39)27(43-28(40)10-4-15(34)22(36)16(35)5-10)26(42-19)21-14(33)7-18-20(24(21)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,23,25-27,29-31,33-39H,8H2/t19-,23-,25+,26+,27-/m1/s1
Mol Wt
600.4850000000006
Mol Log P
0.778800000000003
In Ch Ikey
KSIULUAZHQTOJC-NSSNTOQXSA-N
Tcm Name
肾叶天竺葵
Tcm Name2
SHEN YE TIAN ZHU KUI
Mol2 Path
/TCM_database/2007_3d_all/08111.mol2
Reference
1994
Num Hdonors
10
Tcm Name En
Reniform Pelargonium*
Drug Likeness
0.112
Num Hacceptors
15
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Herb Alias Names
CHEBI:228995[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Molecular Weight
600.5 g/mol
Molecular Formula
C28H24O15
Num Rotatable Bonds
5