Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34479
- Core Entity Id
- 41519
- Source Entity Count
- 1
- Preferred Name
- Tamaulipin a
- Name En
- Pubchem Id
- 118701730
- Smiles Canonical
- CC1=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- GDAPCCXIJOBGFV-LHJHVDGASA-N
- Inchi
- InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5216
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tamaulipin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tamaulipin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tamaulipin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19888-11-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
19888-11-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09556
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9394
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9394
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108376
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108376
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19888-11-0C09556CHEBI:9394Q27108376
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045460
Tcmid
20648
Pub Chem
11870173046173780
Tcmbank
TCMBANKIN009418
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1
Mol Wt
248.3219999999999
Smiles
CC1=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)O
Mol Log P
2.521600000000001
In Ch Ikey
GDAPCCXIJOBGFV-LHJHVDGASA-N
Num Hdonors
1
Drug Likeness
0.407
Num Hacceptors
3
Isomeric Smiles
C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O
Canonical Smiles
CC1=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)O
Herb Alias Names
19888-11-0C09556CHEBI:9394Q27108376
Molecular Weight
248.32 g/mol
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0