Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48064
- Core Entity Id
- 91075
- Source Entity Count
- 1
- Preferred Name
- aegineoside
- Name En
- Pubchem Id
- 132353271
- Smiles Canonical
- COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C26H30O12
- Molecular Weight
- 535.0000
- Inchikey
- QQYGUIBEIDPARU-IAJBZRFBSA-N
- Inchi
- InChI=1S/C26H30O12/c1-34-17-9-13(4-5-16(17)36-26-23(33)22(32)21(31)19(11-28)37-26)24-15(10-27)14-7-12(3-6-20(29)30)8-18(35-2)25(14)38-24/h3-9,15,19,21-24,26-28,31-33H,10-11H2,1-2H3,(H,29,30)/b6-3+/t15-,19-,21-,22+,23-,24+,26-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 185.0000
- Molecular Volume
- 338.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
aegineoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aegineoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红藤Sargentodoxa cuneata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN027183
Etcm Ingredient
aegineoside
Itcmdb Generated
ITX-INGREDIENT-3634BDDA3E8EITX-INGREDIENT-FADA74972F03
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
c1([H])c([H])c([C@@]2([H])[C@]([H])(C([H])([H])O[H])c(c([H])c(\C([H])=C([H])\C(=O)O[H])c([H])c3OC([H])([H])[H])c3O2)c([H])c(OC([H])([H])[H])c1O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]
([H])(O[H])[C@@]4([H])O[H]
37 Flag
37
C Count
26
N Count
0
O Count
12
P Count
0
S Count
0
Tcm Name
红藤
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/aegineoside.mol2
Tcm Name En
Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
6
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
12
Molecular Weight
534.170
Molecular Volume
338
Molecular Weight
535
Molecular Formula
C26H30O12
Molecular Formula
C26H30O12
Num Rotatable Bonds
9
Molecular Polar Surface Area
185
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.240