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
- 28648
- Core Entity Id
- 35028
- Source Entity Count
- 1
- Preferred Name
- Orientaloside
- Name En
- Pubchem Id
- 131752151
- Smiles Canonical
- c12c(c(O[H])c(C(=O)C([H])([H])[H])c(C([H])([H])[H])c1[H])c(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@ @]([H])(C([H])([H])O[H])O4)c([H])c([H])c2[H]
- Molecular Formula
- C25H32O13
- Molecular Weight
- 540.5180
- Inchikey
- PFGAJVHSRWCMOQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=C1C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9407
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1800
- Polar Surface Area
- 216.0000
- Molecular Volume
- 340.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Orientaloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orientaloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Orientaloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
orientaloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[8-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[8-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175986
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175986
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
羊蹄Rumex nepalensisYANG TI1-[8-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanoneCHEBI:1759867.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038266
Tcmid
16184
Pub Chem
131752151
Tcmbank
TCMBANKIN041553
Etcm Ingredient
Orientaloside
Itcmdb Generated
ITX-INGREDIENT-352AA9B4766F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3
Mol Wt
540.5180000000003
Smiles
c12c(c(O[H])c(C(=O)C([H])([H])[H])c(C([H])([H])[H])c1[H])c(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@
@]([H])(C([H])([H])O[H])O4)c([H])c([H])c2[H]
37 Flag
37
C Count
25
Mol Log P
-1.94068
N Count
0
O Count
13
P Count
0
S Count
0
In Ch Ikey
PFGAJVHSRWCMOQ-UHFFFAOYSA-N
Tcm Name
羊蹄
Tcm Name2
Rumex nepalensis
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/orientaloside.mol2
Reference
5138
Num Hdonors
8
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Num H Donors
8
Drug Likeness
0.18
Num Hacceptors
13
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Isomeric Smiles
CC1=CC2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=C1C(=O)C)O
Num H Acceptors
13
Canonical Smiles
CC1=CC2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=C1C(=O)C)O
Herb Alias Names
CHEBI:1759861-[8-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone
Molecular Weight
540.180
Molecular Volume
340
Molecular Weight
541
Molecular Formula
C25H32O13
Molecular Formula
C25H32O13
Molecular Formula
C25H32O13
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
216
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.180