Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48929
- Core Entity Id
- 91940
- Source Entity Count
- 1
- Preferred Name
- 10-O-(E)-cinnamoyl-2-oxo-6-deoxyneoanisatin
- Name En
- Pubchem Id
- 162898856
- Smiles Canonical
- CCCCCC/C=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C(=O)C[C@]3(O)[C@]1(COC1=O)[C@@H]2C
- Molecular Formula
- C24H32O8
- Molecular Weight
- 449.0000
- Inchikey
- BUKJDPJZMRKDDE-VHWMSXAMSA-N
- Inchi
- InChI=1S/C24H32O8/c1-4-5-6-7-8-9-10-18(26)32-19-20(27)31-17-12-22(19)14(2)16(25)11-24(22,29)23(15(17)3)13-30-21(23)28/h9-10,14-15,17,19,29H,4-8,11-13H2,1-3H3/b10-9+/t14-,15-,17-,19+,22+,23-,24-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 116.0000
- Molecular Volume
- 306.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-O-(E)-cinnamoyl-2-oxo-6-deoxyneoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-O-(E)-cinnamoyl-2-oxo-6-deoxyneoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
八角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Illicium verum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
八角茴香Illicium verum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029974
Etcm Ingredient
10-O-(E)-cinnamoyl-2-oxo-6-deoxyneoanisatin
Itcmdb Generated
ITX-INGREDIENT-AE6051EDE52AITX-INGREDIENT-F735A3C7E161
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
[C@@]1([H])(C([H])([H])[H])[C@]2(C([H])([H])[C@@]([H])(OC(=O)[C@]2([H])OC(\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])[H])[C@@]34C(=O)
OC3([H])[H])[C@]4(O[H])C([H])([H])C1=O
37 Flag
37
C Count
24
N Count
0
O Count
8
P Count
0
S Count
0
Tcm Name
八角茴香
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/10-O-(E)-cinnamoyl-2-oxo-6-deoxyneoanisatin.mol2
Tcm Name En
Illicium verum
Level1 Name
17.温里药(11-13)
Num H Donors
1
Level1 Name En
interior-warming medicinal
Num H Acceptors
8
Molecular Weight
448.210
Molecular Volume
306
Molecular Weight
449
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
8
Molecular Polar Surface Area
116
Fda Maximum Daily Dose (Fdamdd)
0.628
Quantitative Estimate Of Drug Likeness（Qed）
0.273