Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9483
- Core Entity Id
- 13708
- Source Entity Count
- 1
- Preferred Name
- Acetylpterosin c
- Name En
- Pubchem Id
- 5316039
- Smiles Canonical
- CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
- Molecular Formula
- C16H20O4
- Molecular Weight
- 276.3320
- Inchikey
- KBPAOKSMUDDOIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3
- Isomeric Smiles
- CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2748
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylpterosin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetylpterosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetylpterosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetylpterosin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168987
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168987
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetateCHEBI:168987
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014490
Npass
NPC100563
Tcmid
490
Pub Chem
5316039
Tcmbank
TCMBANKIN020980
Etcm Ingredient
Acetylpterosin C
Itcmdb Generated
ITX-INGREDIENT-77A61605035B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3
Mol Wt
276.3319999999999
Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
Mol Log P
2.274840000000001
In Ch Ikey
KBPAOKSMUDDOIN-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.86
Num Hacceptors
4
Isomeric Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
Herb Alias Names
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetateCHEBI:1689872-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
Molecular Weight
276.140
Molecular Weight
276.33 g/mol
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.213
Quantitative Estimate Of Drug Likeness（Qed）
0.860