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
- 3480
- Core Entity Id
- 7054
- Source Entity Count
- 1
- Preferred Name
- 3,5,11(13)-trieneudesma-12-oicacid
- Name En
- Pubchem Id
- 10353893
- Smiles Canonical
- CC1=CCCC2(C1=CC(CC2)C(=C)C(=O)O)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- PPPHDQNXPNUKNK-IUODEOHRSA-N
- Inchi
- InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7100
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,11(13)-Trieneudesma-12-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,11(13)-Trieneudesma-12-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,11(13)-trieneudesma-12-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,11(13)-trieneudesma-12-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
六棱菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU LENG JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Winged Laggera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL452766
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452766
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL530427
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL530427
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,11(13)-Trieneudesma-12-oic acid六棱菊LIU LENG JUWinged LaggeraCHEMBL452766SCHEMBL530427
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007524
Npass
NPC213223
Tcmid
21611
Pub Chem
10353893
Tcmbank
TCMBANKIN003953TCMBANKIN005903
Etcm Ingredient
3,5,11(13)-Trieneudesma-12-oic acid
Itcmdb Generated
ITX-INGREDIENT-8E72CBA390A4ITX-INGREDIENT-A79C5628CB54
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
Mol Wt
232.323
Smiles
CC1=CCCC2(C1=CC(CC2)C(=C)C(=O)O)C
Mol Log P
3.710000000000003
In Ch Ikey
PPPHDQNXPNUKNK-IUODEOHRSA-N
Tcm Name
六棱菊
Tcm Name2
LIU LENG JU
Mol2 Path
/TCM_database/2007_3d_all/21627.mol2
Reference
4709
Num Hdonors
1
Tcm Name En
Winged Laggera
Drug Likeness
0.737
Num Hacceptors
1
Isomeric Smiles
CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C
Canonical Smiles
CC1=CCCC2(C1=CC(CC2)C(=C)C(=O)O)C
Herb Alias Names
SCHEMBL530427CHEMBL452766
Molecular Weight
232.150
Molecular Weight
232.32 g/mol
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.737