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
- 29539
- Core Entity Id
- 36015
- Source Entity Count
- 1
- Preferred Name
- Petasitin
- Name En
- Pubchem Id
- 12314130
- Smiles Canonical
- CC=C(C)C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- ITHGBLBTVGSKLJ-KPKJPENVSA-N
- Inchi
- InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5070
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petasitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petasitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Petasitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
petasitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:191505
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191505
Role
alias
Source
itcmdb_public
Preferred
No
Name
[7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:191505[7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039353
Tcmid
17002
Pub Chem
12314130
Tcmbank
TCMBANKIN027160
Etcm Ingredient
Petasitin
Itcmdb Generated
ITX-INGREDIENT-0808A71FBF80
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+
Mol Wt
332.4400000000001
Smiles
CC=C(C)C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
Mol Log P
3.507000000000003
In Ch Ikey
ITHGBLBTVGSKLJ-KPKJPENVSA-N
Num Hdonors
1
Drug Likeness
0.634
Num Hacceptors
4
Isomeric Smiles
C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
Canonical Smiles
CC=C(C)C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
Herb Alias Names
CHEBI:191505[7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
Molecular Weight
332.200
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.679
Quantitative Estimate Of Drug Likeness（Qed）
0.488