Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11783
- Core Entity Id
- 16266
- Source Entity Count
- 1
- Preferred Name
- Atractylenolide
- Name En
- Pubchem Id
- 11368212
- Smiles Canonical
- CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- ZTVSGQPHMUYCRS-DOMZBBRYSA-N
- Inchi
- InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m1/s1
- Isomeric Smiles
- CC1=C2C[C@@H]3C(=C)CCC[C@]3(C=C2OC1=O)C
- Cas Id
- 73069-13-3
- Ob Score
- 37.3654
- Mol Logp
- 3.5099
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractylenolide Ⅰ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atractylenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylenolide Ⅰ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylenolide Ⅰ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Atractylenolide Ⅰ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017283HBIN017284
Npass
NPC225657
Tcmid
240912427934081
Sym Map
SMIT02004SMIT02557SMIT22461SMIT22462
Tcm Id
6501
Pub Chem
11368212
Tcmbank
TCMBANKIN059819
Etcm Ingredient
(+)-atractylenolideAtractylenolide ⅠAtractylenolide Ⅲatractylenolide Ⅳ
Itcmdb Generated
ITX-INGREDIENT-15236D0F3EDEITX-INGREDIENT-1C3816268185ITX-INGREDIENT-3B2DB78DC4C0ITX-INGREDIENT-642DC4E21ED6ITX-INGREDIENT-99B24DBBD184ITX-INGREDIENT-C517ED5FAFF1
Attributes
Merged source attributes and domain-specific metadata.
Type
Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m1/s1
Mol Wt
230.307
Smiles
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Mol Log P
3.509900000000003
Version
v1,v2v2
In Ch Ikey
ZTVSGQPHMUYCRS-DOMZBBRYSA-N
Ob Score
37.365431
Suppress
01
Num Hdonors
0
Drug Likeness
0.47
Num Hacceptors
2
Isomeric Smiles
CC1=C2C[C@@H]3C(=C)CCC[C@]3(C=C2OC1=O)C
Canonical Smiles
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Molecular Weight
230.130248.140306.150
Molecular Weight
230.3
Molecular Formula
C15H18O2C15H20O3C17H22O5
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Link Ingredient Id
2004.0
Fda Maximum Daily Dose (Fdamdd)
0.8790.9000.9370.942
Quantitative Estimate Of Drug Likeness（Qed）
0.5290.5940.693