Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29533
- Core Entity Id
- 36009
- Source Entity Count
- 1
- Preferred Name
- Petasiformin a
- Name En
- Pubchem Id
- 11415719
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)OS(=O)(=O)O)C
- Molecular Formula
- C14H16O6S
- Molecular Weight
- 312.3430
- Inchikey
- AVUZOEYGJPUQDM-VMPITWQZSA-N
- Inchi
- InChI=1S/C14H16O6S/c1-10(2)3-6-12-9-11(5-8-14(15)16)4-7-13(12)20-21(17,18)19/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18,19)/b8-5+
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4747
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petasiformin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Petasiformin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petasiformin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
petasiformin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
815584-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
815584-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66738
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66738
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135361
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135361
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid815584-79-3CHEBI:66738Q27135361
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039347
Npass
NPC22470
Tcmid
16998
Pub Chem
11415719
Tcmbank
TCMBANKIN039442
Etcm Ingredient
Petasiformin A
Itcmdb Generated
ITX-INGREDIENT-9AC421E93F75
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16O6S/c1-10(2)3-6-12-9-11(5-8-14(15)16)4-7-13(12)20-21(17,18)19/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18,19)/b8-5+
Mol Wt
312.3430000000001
Smiles
CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)OS(=O)(=O)O)C
Mol Log P
2.4747
In Ch Ikey
AVUZOEYGJPUQDM-VMPITWQZSA-N
Mol2 Path
/TCM_database/2007_3d_all/17012.mol2
Reference
2587
Num Hdonors
2
Drug Likeness
0.475
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)OS(=O)(=O)O)C
Herb Alias Names
(E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid(E)-3-(3-(3-methylbut-2-enyl)-4-sulfooxyphenyl)prop-2-enoic acidCHEBI:66738Q27135361815584-79-3
Molecular Weight
312.070
Molecular Weight
312.34 g/mol
Molecular Formula
C14H16O6S
Molecular Formula
C14H16O6S
Molecular Formula
C14H16O6S
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.316
Quantitative Estimate Of Drug Likeness（Qed）
0.475