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
- 14228
- Core Entity Id
- 18983
- Source Entity Count
- 1
- Preferred Name
- Chinensiolide c
- Name En
- Pubchem Id
- 11076242
- Smiles Canonical
- CC1=C2C(CC1=O)C(CCC3C2OC(=O)C3=C)(C)O
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- FAESSFVRXUTLPW-FMRSBHEDSA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5345
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chinensiolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chinensiolide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chinensiolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chinensiolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山苦荬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN KU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
China Ixeris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
112823-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
112823-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463602
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463602
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1698257
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1698257
Role
alias
Source
HERB_v2
Preferred
No
Name
parishin-a
Role
alias
Source
HERB_v2
Preferred
No
Name
parishin-a
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山苦荬SHAN KU MAIChina Ixeris(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione112823-72-0CHEMBL463602SCHEMBL1698257parishin-a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020327
Npass
NPC135776
Tcmid
3535
Pub Chem
11076242
Tcmbank
TCMBANKIN043676
Etcm Ingredient
Chinensiolide C
Itcmdb Generated
ITX-INGREDIENT-EC8254F8F488
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1
Mol Wt
262.3049999999999
Mol Log P
1.5345
In Ch Ikey
FAESSFVRXUTLPW-FMRSBHEDSA-N
Tcm Name
山苦荬
Tcm Name2
SHAN KU MAI
Mol2 Path
/TCM_database/2007_3d_all/03535.mol2
Reference
4670
Num Hdonors
1
Tcm Name En
China Ixeris
Drug Likeness
0.531
Num Hacceptors
4
Isomeric Smiles
CC1=C2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O
Canonical Smiles
CC1=C2C(CC1=O)C(CCC3C2OC(=O)C3=C)(C)O
Herb Alias Names
(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione112823-72-0parishin-aCHEMBL463602SCHEMBL1698257
Molecular Weight
262.120
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.533