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
- 29178
- Core Entity Id
- 35619
- Source Entity Count
- 1
- Preferred Name
- Pathenolide
- Name En
- Pubchem Id
- 122471062
- Smiles Canonical
- CC1=CCCC2(C(O2)C3CC(=O)C(=C)C3CC1)C
- Molecular Formula
- C16H22O2
- Molecular Weight
- 246.3500
- Inchikey
- UIMHJAOZYISGTJ-GUFJNQJFSA-N
- Inchi
- InChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
- Isomeric Smiles
- C/C/1=C\CC[C@@]2([C@@H](O2)[C@H]3CC(=O)C(=C)[C@@H]3CC1)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4256
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pathenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pathenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pathenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pathenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50155927
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50155927
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3780602
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3780602
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17996975
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17996975
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50155927CHEMBL3780602SCHEMBL17996975
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038924
Tcmid
16701
Pub Chem
122471062
Tcmbank
TCMBANKIN048527
Etcm Ingredient
Pathenolide
Itcmdb Generated
ITX-INGREDIENT-3F8D81CCB338
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
Mol Wt
246.3499999999999
Smiles
CC1=CCCC2(C(O2)C3CC(=O)C(=C)C3CC1)C
Mol Log P
3.425600000000002
In Ch Ikey
UIMHJAOZYISGTJ-GUFJNQJFSA-N
Mol2 Path
/TCM_database/2007_3d_all/16713.mol2
Reference
1521, 4415
Num Hdonors
0
Drug Likeness
0.372
Num Hacceptors
2
Isomeric Smiles
C/C/1=C\CC[C@@]2([C@@H](O2)[C@H]3CC(=O)C(=C)[C@@H]3CC1)C
Canonical Smiles
CC1=CCCC2(C(O2)C3CC(=O)C(=C)C3CC1)C
Herb Alias Names
CHEMBL3780602SCHEMBL17996975BDBM50155927
Molecular Weight
246.160
Molecular Formula
C16H22O2
Molecular Formula
C16H22O2
Molecular Formula
C16H22O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.795
Quantitative Estimate Of Drug Likeness（Qed）
0.372